Institute for Molecules and Materials, Radboud University Nijmegen

• Group meeting: Zeno van den Heuvel, Tuesday 5-Dec-2023, 11:00am, Mercator 03.057

News

Sept 22	2023	Kim Steenbakkers wins Rao Prize at International Symposium on Molecular Spectroscopy
Sept 4	2023	Nature Phys. Collisionally stable gas of bosonic dipolar ground-state molecules (IMM news)
June 8	2023	Science, Cs@InSb (IMM news)
April 14	2023	Science, H2+He*/Ne*→ H2+(v,j)+He/Ne
March 9	2023	Science, NO-ND3 (IMM news)
March 6	2023	NWO-M Grant, molecular interactions and quantum simulation (IMM news)
February 1	2023	Nature, Field-linked resonances of polar molecules (IMM news)
January 23	2023	Nature Astronomy, An Ice Age JWST inventory of dense molecular cloud ices

December 6	2022	Physical Review Letters, Symmetry breaking in sticky collisions between ultracold molecules (IMM news)
July 27	2022	Nature, Evaporative cooling of molecules (IMM news)
March 21	2022	Nature Chemistry, Hard-collision glory scattering (IMM news)
March 18	2022	Nature Communications, Ammonia dimer (IMM news)
March 4	2022	Science, Triplet NaLi+Na Feshbach resonances (IMM news)
Feb 24	2022	Nature Chemistry, NO-He partial wave dynamics
Aug 29	2021	Prof. Ad van der Avoird gives Taylor & Francis Molecular Physics lecture
Aug 13	2021	Science, Microwave shielding of ultracold molecules (IMM news)
April 14	2021	J. Phys. Chem. Lett., Molecular fingerprints of hydrophobicity
Mar 18	2021	Radboud Network for Women Professors Prize 2021 for Jolijn Onvlee
Feb 25	2021	Nature Chemistry, metastable helium + D2 collisions
Feb 15	2021	Interview with Daria Galimberti
Feb 1	2021	Dr. Tijs Karman joins the group as a tenure tracker (Interview)
January 27	2021	Accounts of Chemical Research, Chemical Desorption in Molecular Clouds
January 12	2021	Natural Sciences, Para-ortho H2 conversion
Nov 30	2020	Clara Immerwahr Award 2021 for Daria Galimberti
Nov 16	2020	Nature Astronomy, Glycine formation (IMM news)
November 3	2020	We now have a wiki and a gitlab group
November 2	2020	Dr. Daria Galimberti joins the group as tenure tracker
July 17	2020	Science, CO+CO (IMM news)
May 11	2020	Nature Chemistry, NO(v=10)+Ar
May 8	2020	Science, NO+He (IMM news)
Nov 11	2019	Arthur Christianen wins Shell Graduation Prize for Physics
Oct 8	2019	Nature Communications, Thermoelastic microactuator
Sept 17	2019	Physical Review Letters, NaK+NaK
July 1	2019	Herma Cuppen Professor by special appointment in Simulation of Restructuring in Molecular Solids at UvA
April 25	2019	J. Phys. Chem. Lett., NO(v=10)+Ar
November	2018	Links to open access discussion
October 16	2018	Physical Review Letters, Microwave shielding of ultracold polar molecules - postdoc project Tijs Karman in Durham
September 28	2018	PhD graduation of Dr. Mireille Smets
April 9	2018	Nature Chemistry, Collision induced absorption, O2+O2, N2
April 6	2018	PhD graduation Dr. Tijs Karman
February 19	2018	Nature Chemistry, NO-O2 product pairs
February 19	2018	Nature Chemistry, NO-H2 challenge of the gold standard
January 30	2018	Nature Astronomy, Methanol (ScienceDaily)
January 16	2018	Physical Review Letters, NH3+NH3 in Molecular Synchrotron
January 15	2018	Rubicon grant for Dr. Tijs Karman
January 1	2018	Gijs Schaftenaar, author of MOLDEN, joined our group
January 1	2018	Herma Cuppen appointed Professor of Computational Chemistry
Feburary 10	2017	PhD graduation Dr. Jolijn Onvlee
January	2017	Nature Physics, Merged beam penning ionization
December 8	2016	J. Phys. Chem. Lett.: Methylammonium Lead Halide Perovskites
October 31	2016	Nature Chemistry: NO+Rg stereodynamics
October 17	2016	Nature Physics: He*+H2
October 13	2016	Boy Lankhaar wins 1st prize KNCV Golden Master
October 18	2016	PhD graduation Dr. Pegah Zolfaghari
October 10	2016	PhD graduation Dr. Prasenjit Roy
September 26	2016	PhD graduation Dr. Joost A. van den Ende
September 19	2016	PhD graduation Dr. Eduardo Penteado
April	2016	Physical Review Letters: OH electric and magnetic dipole moment
March 3	2016	PhD graduation Dr. Lei Song
November	2015	Science: He+NO resonances
May 12	2015	PhD graduation Dr. leendertjan Karssemijer
March	2015	Nature Chemistry: He+CO resonances
December	2014	Physical Review Letters: Ne/Ar+NO diffraction oscillations
September	2014	Nature Chemistry: Azide-alkyne cycloaddition
July	2014	The ESM and theoretical chemistry groups merge
March	2014	Liesbeth Janssen wins NTvN prize
February	2014	Nature Chemistry: He/Ne+NO, diffraction oscillations
November	2013	Chemical Reviews: Kinetic Monte Carlo
June 13	2013	PhD graduation Dr. Dennis L. A. G. Grimminck
April	2013	Angewandte Chemie: Benzene dimer
February	2013	Physical Review Letters: ultracold NH+NH
June	2012	Summerschool: Chemistry and Infrared Spectroscopy of Interstellar Dust
November	2012	Science: OH+NO
December	2012	Prof. dr. Matthias Bickelhaupt special appointment Professor of Theoretical Organic Chemistry
April 25	2012	PhD graduation Dr. Liesbeth M. C. Janssen
April	2012	Prof. dr. ir. Gerrit C. Groenenboom: appointed Professor of Theoretical Chemistry
January	2011	Nature Chemistry: O(1D2) imaging
November	2010	Dr. Herma Cuppen: VIDI Grant "Kinetics in Soft Molecular Layers"
October	2010	Dr. Herma Cuppen: ERC Starting Grant "Kinetics in Soft Molecular Layers"

The group (April 2012)

Postal address
Radboud University Nijmegen
IMM - Faculty of Science
P.O. Box 9010
6500 GL Nijmegen
The Netherlands

Visiting address
Huygens building
Heyendaalseweg 135
6525 AJ Nijmegen
The Netherlands

Management assistant: Anja Föllings, e-mail: A.Follings@science.ru.nl, room number HG03.049, phone +31-24.365.2572

Constructed by the Theoretical & Computational Chemistry Literature Database
Search: avoird|bickelhaupt|cuppen|groenenboom|schaftenaar|wijs|wormer|karman|galimberti AND 2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022|2023|2024|2025

1. Quantum state-resolved molecular dipolar collisions over four decades of energy
   Guoqiang Tang, Matthieu Besemer, Stach Kuijpers, Gerrit C. Groenenboom, Ad van der Avoird, Tijs Karman, and Sebastiaan Y. T. van de Meerakker
   Science, 379, 1031 (2023)  [doi]   [arXiv:2302.06866]  [pdf]  [Supplement]
2. Imaging rotational energy transfer: Comparative stereodynamics in CO + N₂ and CO + CO inelastic scattering
   Zhong-Fa Sun, Roy J. A. Scheidsbach, Marc C. van Hemert, Ad van der Avoird, Arthur G. Suits, and David H. Parker
   Phys. Chem. Chem. Phys., 25, 17828 (2023)  [doi]
3. Leak-out spectroscopy as alternative method to rare-gar tagging for Renner-Teller perturbed HCCH⁺ and DCCD⁺ ions
   Kim Steenbakkers, Tom van Boxtel, Gerrit C. Groenenboom, Oskar Asvany, Britta Redlich, Stephan Schlemmer, and Sandra Brünken
   submitted, x, y (2023)  [crossref]
4. A vibrational action spectroscopic study of the Renner-Teller- and spin-orbit-affected cyanoacetylene radical cation HC₃N⁺
   Kim Steenbakkers, Aravindh N. Marimuthu, Britta Redlich, Gerrit C. Groenenboom, and Sandra Brünken
   J. Chem. Phys., 158, 084305 (2023)  [doi]  [pdf]  ©
5. Quantum simulator to emulate lower-dimensional molecular structure
   E. Sierda, X. Huang, D. I. Badrtdinov, B. Kiraly, E. J. Knol, G. C. Groenenboom, M. I. Katsnelson, M Rösner, D. Wegner, and A. A. Khajetoorians
   Science, 380, 1048 (2023)  [doi]  [https://repository.ubn.ru.nl/handle/2066/293653]  [pdf]  [Supplement]
6. State-to-state rovibrational transition rates for CO₂ in the bend mode in collisions with He atoms
   Taha Selim, Ad van der Avoird, and Gerrit C. Groenenboom
   J. Chem. Phys., 159, 164310 (2023)  [doi]   [arXiv:2309.03781]  [pdf]  [part II]  [Supplement]  ©
7. Resonant infrared irradiation of CO and CH3OH interstellar ices
   J. Santos, K. Chuang, J. Schrauwen, A. Traspas Muiña, J. Zhang, H. M. Cuppen, B. Redlich, H. Linnartz, and S. Ioppolo
   Astron. Astrophys., 672, A112 (2023)  [doi]
8. An Ice Age JWST inventory of dense molecular cloud ices
   M. K. Mcclure, W. R. M. Rocha, K. M. Pontoppidan, N. Crouzet, L. E. U. Chu, E. Dartois, T. Lamberts, J. A. Noble, Y. J. Pendleton, G. Perotti, D. Qasim, M. G. Rachid, Z. L. Smith, F. Sun, T. L. Beck, A. C. A. Boogert, W. A. Brown, P. Caselli, S. B. Charnley, H. M. Cuppen, H. Dickinson, M. N. Drozdovskaya, E. Egami, J. Erkal, H. Fraser, R. T. Garrod, D. Harsono, S. Ioppolo, I. Jiménez-serra, M. Jin, J. K. Jørgensen, L. E. Kristensen, D. C. Lis, M. R. S. Mccoustra, B. A. Mcguire, G. J. Melnick, K. I. Oberg, M. E. Palumbo, T. Shimonishi, J. A. Sturm, E. F. Van dishoeck, and H. Linnartz
   Nature Astronomy, , (2023)  [doi]
9. Tomography of Feshbach resonance states
   Baruch Margulis, Karl P. Horn, Daniel M. Reid, Meenu Upadhyay, Nitzan Kahn, Arthur Christianen, Ad van der Avoird, Gerrit C. Groenenboom, Markus Meuwly, Christiane P. Koch, and Edvardas Narevicius
   Science, 380, 77 (2023)  [doi]   [arXiv:2212.02828]  [pdf]  [Supplement]
10. Resonances in Non-universal Dipolar Collisions
    Tijs Karman
    J. Phys. Chem. A, 127, 2194 (2023)  [doi]   [arXiv:2212.03065]
11. Lecture: Quantum Theoretical Chemistry
    Gerrit C. Groenenboom (Nijmegen, 2023)  [pdf]
12. Simulation of solid-state phase transition in DL-methionine
    S. Ghasemlou, B. Ensing, and H. Cuppen
    CrystEngComm, YY, XX (2023)  [doi]
13. Disorder to order: how halide mixing in MAPbI_3-xBr_x perovskites restricts MA dynamics
    Kostas Fykouras, Jonathan Lahnsteiner, Nico Leupold, Paul Tinnemans, Ralf Moos, Fabian Panzer, Gilles A. de Wijs, Menno Bokdam, Helen Grüninger, and Arno P. M. Kentgens
    J. Mater. Chem. A, 11, 4587 (2023)  [doi]  [http://dx.doi.org/10.1039/D2TA09069D]
14. THz spectroscopy of thermotropic liquid crystals
    Patrick Friebel, Daria Galimberti, Riccardo Piccoli, and Laura Cattaneo
    in: Emerging Liquid Crystal Technologies XVIII, volume 12442, 14-16SPIE (2023)
15. BASECOL2023 scientific content
    M. L. Dubernet, C. Boursier, O. Denis-Alpizar, Y. A. Ba, N. Moreau, C. M. Zwölf, M. A. Amor, D. Babikov, N. Balakrishnan, C. Balança, M. Ben Khalifa, A. Bergeat, C. T. Bop, L. Cabrera-Conzález, C. Cárdenas, A. Chefai, P. J. Dagdigian, F. Dayou, S. Demes, B. Desrousseaux, F. Dumouchel, A. Faure, R. C. Forrey, J. Franz, R. M. García-Vázquez, F. Gianturco, A. Godard Palluet, L. González-Sánchez, G. C. Groenenboom, P. Halvick, K. Hammani, F. Khadri, Y. Kalugina, I. Kleiner, J. KŁos, F. Lique, J. Loreau, B. Mandal, B. Mant, S. Marinakis, D. Ndaw, P. Pirlot Jankowiak, T. Price, E. Quantas-Sanchez, R. Ramachandran, E. Sahnoun, C. Satander, P. C. Stancil, T. Stoecklin, J. Tennyson, F. Tonolo, R. Urzúa-Leiva, B. Yang, E. Yurtsever, and Michal Żóltowski
    Astron. & Astrophys., accepted, y (2023)  [crossref]
16. Field-linked resonances of polar molecules
    Xing-Yan Chen, Andreas Schindewolf, Sebastian Eppelt, Roman Bause, Marcel Duda, Shrestha Biswas, Tijs Karman, Timon Hilker, Immanuel Bloch, and Xin-Yu Luo
    Nature, 614, 59 (2023)  [doi]  [pdf]
17. Collisionally stable gas of bosonic dipolar ground-state molecules
    Niccol`o Bigagli, Claire Warner, Weijun Yuan, Siwei Zhang, Ian Stevenson, Tijs Karman, and Sebastian Will
    Nature Phys., , (2023)  [doi]   [arXiv:2303.16845]
18. Exploring Multi-Anion Chemistry in Yttrium Oxyhydrides: Solid-State NMR Studies and DFT Calculations
    Shrestha Banerjee, Diana Chaykina, Rens Stigter, Giorgio Colombi, Stephan W. H. Eijt, Bernard Dam, Gilles A. de Wijs, and Arno P. M. Kentgens
    The Journal of Physical Chemistry C, 127, 14303 (2023)  [doi]   [arXiv:https://doi.org/10.1021/acs.jpcc.3c02680]  [https://doi.org/10.1021/acs.jpcc.3c02680]
19. Impact of F and S doping on (Mn,Fe)₂(P,Si) giant magnetocaloric materials
    Fengqi Zhang, Ivan Batashev, Qi Shen, Ziying Wu, Ronald I. Smith, Gilles A. de Wijs, Niels van Dijk, and Ekkes Brück
    Acta Materialia, 234, 118057 (2022)  [doi]  [https://www.sciencedirect.com/science/article/pii/S1359645422004384]
20. Vibration-rotation-tunneling levels and spectra of Van der Waals molecules
    Ad van der Avoird
    in: Vibrational dynamics of molecules, J. M. Bowman, editor (World Scientific, Singapore, 2022)  [https://doi.org/10.1142/12305]
21. Correlated rotational excitations in NO-CO inelastic collisions
    Guoqiang Tang, Matthieu Besemer, Jolijn Onvlee, Tijs Karman, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    J. Chem. Phys., 156, 214304 (2022)  [doi]  [pdf]  ©
22. Control of reactive collisions by quantum interference
    Hyungmok Son, Juliana J. Park, Yu-Kun Lu, Alan O. Jamison, Tijs Karman, and Wolfgang Ketterle
    Science, 375, 1006 (2022)  [doi]  [pdf]  [Supplement]
23. Efficient computational methods for rovibrational transition rates in molecular collisions
    Taha Selim, Ad van der Avoird, and Gerrit C. Groenenboom
    J. Chem. Phys., 157, 064105 (2022)  [doi]   [arXiv:2206.04470]  [pdf]  ©
24. Evaporation of microwave-shielded polar molecules to quantum degeneracy
    Andreas Schindewolf, Roman Bause, Xing-Yan Chen, Marcel Duda, Tijs Karman, Immanuel Bloch, and Xin-Yu Luo
    Nature, 607, 677 (2022)  [doi]  [pdf]  [Supplement]
25. The He-H₃⁺ complex: II. Infrared predissociation spectrum and energy term diagram
    Thomas Salomon, Stefan Brackertz, Oskar Asvany, Igor Savić, Dieter Gerlich, Michael Harding, Filippo Lipparini, Jürgen Gauss, Ad van der Avoird, and Stephan Schlemmer
    J. Chem. Phys., 156, 144308 (2022)  [doi]  [pdf]  ©
26. Thermal Desorption of Interstellar Ices: A Review on the Controlling Parameters and Their Implications from Snowlines to Chemical Complexity
    M. Minissale, Y. Aikawa, E. Bergin, M. Bertin, W. A. Brown, S. Cazaux, S. B. Charnley, A. Coutens, H. M. Cuppen, V. Guzman, H. Linnartz, M. R. S. Mccoustra, A. Rimola, J. G. Schrauwen, C. Toubin, P. Ugliengo, N. Watanabe, V. Wakelam, and F. Dulieu
    ACS Earth Space Chem., 6, 597 (2022)  [doi]  [pdf]
27. Ab initio study of the reactivity of ultracold RbSr+RbSr collisions
    Marijn P. Man, Tijs Karman, and Gerrit C. Groenenboom
    New J. Phys., 24, 055001 (2022)  [doi]   [arXiv:2108.02511]  [pdf]
28. Symmetry breaking in sticky collisions between ultracold molecules
    Marijn P. Man, Gerrit C. Groenenboom, and Tijs Karman
    Phys. Rev. Lett., 129, 243401 (2022)  [doi]   [arXiv:2203.13598]  [pdf]  [Supplement]
29. Molecular modeling, mutational analysis and steroid specificity of the ligand binding pocket of μPRα (PAQR7): Shared ligand binding with AdipoR1 and its structural basis
    J. Kelder, Y. Pang, J. Dong, G. Schaftenaar, and P. Thomas
    J. Steroid Biochem. Mol, 219, 106082 (2022)  [doi]
30. Resonant and first-order dipolar interactions between ultracold ¹Σ molecules in static and microwave electric fields
    Tijs Karman, Zoe Z. Yan, and Martin Zwierlein
    Phys. Rev. A, 105, 013321 (2022)  [doi]   [arXiv:2106.01610]  [pdf]
31. Ammonia dimer: extremely fluxional but still hydrogen bonded
    Aling Jing, Krzysztof Szalewicz, and Ad van der Avoird
    Nat. Commun., 13, 1470 (2022)  [doi]  [pdf]
32. Infrared free-electron laser irradiation of carbon dioxide ice
    S. Ioppolo, J. A. Noble, A. Traspas Muiña, H. M. Cuppen, S. Coussan, and B. Redlich
    J. Mol. Spect., 385, 111601 (2022)  [doi]  [pdf]
33. The He-H₃⁺ complex: I. Vibration-rotation-tunneling states and transition probabilities
    Michael Harding, Filippo Lipparini, Jürgen Gauss, Dieter Gerlich, Stephan Schlemmer, and Ad van der Avoird
    J. Chem. Phys., 156, 144307 (2022)  [doi]  [pdf]  ©
34. Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
    Daria Ruth Galimberti
    J. Chem. Theory Comput., 18, 6217–6230 (2022)  [doi]
35. Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions
    Piet Xiaowen Fang, Stoyan Nihtianov, Paolo Sberna, Gilles A. de Wijs, and Changming Fang
    JOURNAL OF PHYSICS COMMUNICATIONS, 6, 085010 (2022)  [doi]
36. Mapping partial wave dynamics of low-energy NO-He rotational de-excitation collisions
    Tim de Jongh, Quan Shuai, Grite L. Abma, Stach Kuijpers, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    Nature Chem., 14, 538 (2022)  [doi]  [pdf]  [Supplement]
37. Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation
    H. M. Cuppen, J. A. Noble, S. Coussan, B. Redlich, and S. Ioppolo
    J. Phys. Chem. A, 126, 8859 (2022)  [doi]
38. IRFEL Selective Irradiation of Amorphous Solid Water: from Dangling to Bulk Modes
    S. Coussan, J. A. Noble, H. M. Cuppen, B. Redlich, and S. Ioppolo
    J. Phys. Chem. A, 126, 2262 (2022)  [doi]
39. Energy, metastability, and optical properties of anion-disordered RO_xH_3-2x (R = Y, La) oxyhydrides: A computational study
    Giorgio Colombi, Rens Stigter, Diana Chaykina, Shrestha Banerjee, Arno P.M. Kentgens, Stephan Eijt, Bernard Dam, and Gilles A. de Wijs
    Phys. Rev. B, 105, 054208 (2022)  [doi]   [arXiv:https://doi.org/10.1103/PhysRevB.105.054208]  [https://doi.org/10.1103/PhysRevB.105.054208]
40. Many-electron dynamics in high-order harmonic generation of niobium: a time-dependent density-functional-theory study
    Xi Chu and Gerrit C. Groenenboom
    Phys. Rev. A, 105, 053110 (2022)  [doi]  [pdf]
41. Aliovalent Calcium Doping of Yttrium Oxyhydride Thin Films and Implications for Photochromism
    Diana Chaykina, Ismene Usman, Giorgio Colombi, Herman Schreuders, Beata Tyburska-Pueschel, Ziying Wu, Stephan W. H. Eijt, Lars J. Bannenberg, Gilles A. de Wijs, and Bernard Dam
    JOURNAL OF PHYSICAL CHEMISTRY C, 126, 14742 (2022)  [doi]
42. Glory scattering in deeply inelastic molecular collisions
    Matthieu Besemer, Guoqiang Tang, Zhi Gao, Ad van der Avoird, Gerrit C. Groenenboom, Sebastiaan Y. T. van de Meerakker, and Tijs Karman
    Nature Chem., 14, 664 (2022)  [doi]  [pdf]  [Supplement]
43. Memorial viewpoint for Joop van Lenthe
    Gabriel Balint-Kurti, Ria Broer, Peter H. M. Budzelaar, Huub J. J. van Dam, Fokke Dijkstra, Henk Eshuis, Gerrit C. Groenenboom, Martyn F. Guest, Remco W. A. Havenith, Anthony J. H. M. Meijer, Tanja van Mourik, and Rashid Zahid
    J. Phys. Chem. A, 126, 741507417 (2022)  [doi]
44. Para-ortho hydrogen conversion: solving a 90-year old mystery
    Xia Zhang, Tijs Karman, Gerrit C. Groenenboom, and Ad van der Avoird
    Nat. Sci., 1, e10002 (2021)  [doi]  [https://onlinelibrary.wiley.com/doi/epdf/10.1002/ntls.10002]  [pdf]  [Supplement]
45. Laser ionisation detection of O(³P_j) atoms in the VUV; application to photodissociation of O₂
    Xu-Dong Wang, David H. Parker, Sebastiaan Y. T. van de Meerakker, Gerrit C. Groenenboom, and Jolijn Onvlee
    Mol. Phys., online, e1979264 (2021)  [doi]   [arXiv:2107.12697]  [pdf]
46. Rotational spectroscopy and bound state calculations of deuterated NH₃−H₂ van der Waals complexes
    Ivan Tarabukin, Leonid Surin, Marius Hermanns, Bettina Heyne, Stephan Schlemmer, Kelvin Lee, Michael McCarthy, and Ad van der Avoird
    J. Mol. Spectr., 377, 111442 (2021)  [doi]  [pdf]
47. Quantifying the interplay between fine structure and geometry of an individual molecule on a surface
    Manuel Steinbrecher, Werner M. J. van Weerdenburg, Etienne F. Walraven, Niels P. E. van Mullekom, Jan W. Gerritsen, Fabian D. Natterer, Danis I. Badrtdinov, Alexander N. Rudenko, Vladimir V. Mazurenko, Mikhail I. Katsnelson, Ad van der Avoird, Gerrit C. Groenenboom, and Alexander A. Khajetoorians
    Phys. Rev. B, 103, 155405 (2021)  [doi]   [arXiv:2007.01928]  [pdf]  [Supplement]
48. Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions
    Taha Selim, Arthur Christianen, Ad van der Avoird, and Gerrit C. Groenenboom
    J. Chem. Phys., 155, 034105 (2021)  [doi]  [pdf]  [Supplement]  ©
49. Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies
    Simone Pezzotti, Alessandra Serva, Federico Sebastiani, Flavio Siro Brigiano, Daria Ruth Galimberti, Louis Potier, Serena Alfarano, Gerhard Schwaab, Martina Havenith, and Marie-Pierre Gaigeot
    J. Phys. Chem. Lett., 12, 3827 (2021)  [doi]
50. Magnetic anisotropy of individually addressed spin states
    L. C. J. M. Peters, P. C. M. Christianen, H. Engelkamp, G. C. Groenenboom, J. C. Maan, E. Kampert, P. T. Tinnemans, A. E. Rowan, and U. Zeitler
    Phys. Rev. Res., 3, L042042 (2021)  [doi]   [arXiv:2110.13685]  [pdf]
51. Revealing the nature of quantum resonances by probing elastic and reactive scattering in cold collisions
    Prerna Paliwal, Nabanita Deb, Daniel M. Reich, Ad van der Avoird, Christiane P. Koch, and Edvardas Narevicius
    Nature Chem., 13, 94 (2021)  [doi]  [pdf]
52. Resonant and first-order dipolar interactions between ultracold Sigma molecules in static and microwave electric fields
    Tijs Karman, Zoe Z. Yan, and Martin Zwierlein
    Phys. Rev. A, 105, 013321 (2021)  [doi]   [arXiv:2106.01610]  [pdf]
53. Ab initio study of the O₃-N₂ complex: potential energy surface and rovibrational states
    Yulia N. Kalugina, Oleg Egorov, and Ad van der Avoird
    J. Chem. Phys., 155, 054308 (2021)  [doi]
54. Methoxymethanol formation starting from CO hydrogenation
    J. He, M. Simons, G. Fedoseev, K. Chuang, D. Qasim, T. Lamberts, S. Iopp olo, B. Mcguire, H. Cuppen, and H. Linnartz
    Astron. Astrophys., 659, A65 (2021)  [doi]  [pdf]
55. Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites
    H. Grüninger, M. Bokdam, N. Leupold, P. Tinnemans, R. Moos, G. A. de Wijs, F. Panzer, and A. P. M. Kentgens
    J. Phys. Chem. C, 125, 1742 (2021)  [doi]
56. Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites
    Daria Ruth Galimberti and Joachim Sauer
    J. Chem. Theory Comput., 17, 5849 (2021)  [doi]
57. Quantification of the Role of Chemical Desorption in Molecular Clouds
    A. Fredon, A. K. Radchenko, and H. M. Cuppen
    Acc. Chem. Res., 54, 745 (2021)  [doi]  [pdf]
58. Molecular dynamics simulations of energy dissipation on amorphous solid water: testing the validity of equipartition
    Adrien Fredon, Gerrit C. Groenenboom, and Herma M. Cuppen
    ACS Earth Space Chem., 5, 2032 (2021)  [doi]  [pdf]  [Supplement]
59. Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current
    Gilles A. de Wijs, Georg Kresse, Remco W. A. Havenith, and Martijn Marsman
    The Journal of Chemical Physics, 155, 234101 (2021)  [doi]   [arXiv:https://doi.org/10.1063/5.0069637]  [https://doi.org/10.1063/5.0069637]
60. Lossy quantum defect theory of ultracold molecular collisions
    Arthur Christianen, Gerrit C. Groenenboom, and Tijs Karman
    Phys. Rev. A, 104, 043327 (2021)  [doi]   [arXiv:2108.02724]  [pdf]
61. Intermolecular dynamics of NH₃-Rg complexes in the ν₂ umbrella region of NH₃ investigated by rovibrational laser jet-cooled spectroscopy and ab initio calculations
    Y. Belkhodja, J. Loreau, A. van der Avoird, Y. Berger, and P. Asselin
    Phys. Chem. Chem. Phys., 23, 10864 (2021)  [doi]
62. Collisions of ultracold molecules in bright and dark optical dipole traps
    Roman Bause, Andreas Schindewolf, Renhao Tao, Marcel Duda, Xing-Yan Chen, Goulven Quéméner, Tijs Karman, Arthur Christianen, Immanuel Bloch, and Xin-Yu Luo
    Phys. Rev. Res., 3, 033013 (2021)  [doi]  [pdf]
63. Lithiation of the Fe₂P-based magnetocaloric materials: A first-principles study
    I. Batashev, G. A. de Wijs, N. H. van Dijk, and E. Brück
    J. Magn. Magn. Mater., 537, 168179 (2021)  [doi]
64. Chapter 1 - Computational screening of the magnetocaloric materials
    Ivan Batashev, Gilles A. de Wijs, and Ekkes Brück
    in: , volume 30 of Handbook of Magnetic Materials, page 1 (Elsevier, 2021)  [doi]  [https://www.sciencedirect.com/science/article/pii/S1567271921000019]
65. Vibrational spectroscopy of H₂He⁺ and D₂He⁺
    Oskar Asvany, Stephan Schlemmer, Ad van der Avoird, Tamas Szidarovszky, and Attila G. Csaszar
    J. Mol. Spectr., 377, 111423 (2021)  [doi]
66. Observation of microwave shielding of ultracold molecules
    Loïc Anderegg, Sean Burchesky, Yicheng Bao, Scarlett S. Yu, Tijs Karman, Eunmi Chae, Kang-Kuen Ni, Wolfgang Ketterle, and John M. Doyle
    Science, 373, 779 (2021)  [doi]  [pdf]  [Supplement]
67. Collision induced spin-orbit relaxation of highly vibrationally excited NO near 1 K
    Chandika Amarasinghe, Chatura A. Perera, Junxiang Zuo, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, Hua Guo, and Arthur G. Suits
    Nat. Sci., 2, e20210074 (2021)  [doi]  [pdf]
68. Resonant dipolar collisions of ultracold molecules induced by microwave dressing
    Zoe Z Yan, Jee Woo Park, Yiqi Ni, Huanqian Loh, Sebastian Will, Tijs Karman, and Martin Zwierlein
    Phys. Rev. Lett., 125, 063401 (2020)  [doi]  [pdf]
69. Quantum spin systems versus Schrödinger operators: A case study in spontaneous symmetry breaking
    Christiaan J. F. van de Ven, Gerrit C. Groenenboom, Robin Reuvers, and Nicolaas P. Landsman
    SciPost Phys., 8, 022 (2020)  [doi]  [pdf]
70. Measurements and semi-empirical calculations of CO₂+ CH₄ and CO₂+H₂ collision-induced absorption across a wide range of wavelengths and temperatures. Application for the prediction of early Mars surface temperature
    Martin Turbet, Christian Boulet, and Tijs Karman
    Icarus, 346, 113762 (2020)  [doi]  [pdf]
71. Correlations in rotational energy transfer for NO-D₂ inelastic collisions
    Guoqiang Tang, Matthieu Besemer, Tim de Jongh, Quan Shuai, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    J. Chem. Phys., 153, 064301 (2020)  [doi]  [pdf]  ©
72. Ab initio potential energy surface and microwave spectrum of the NH₃−N₂ van der Waals complex
    L. A. Surin, I. V. Tarabukin, M. Hermann, B. Heyne, S. Schlemmer, Y. N. Kalugina, and A. van der Avoird
    J. Chem. Phys., 152, 234304 (2020)  [doi]  [https://doi.org/10.1063/5.0011557]
73. Molecular square dancing in CO-CO collisions
    Zhong-Fa Sun, Marc C. van Hemert, Jérôme Loreau, Ad van der Avoird, Arthur G. Suits, and David H. Parker
    Science, 369, 307 (2020)  [doi]  [pdf]  [Supplement]
74. On the mechanism of solid-state phase transitions in molecular crystals - the role of cooperative motion in (quasi)racemic linear amino acids
    M. M. H. Smets, E. Kalkman, A. Krieger, P. Tinnemans, H. Meekes, E. Vlieg, and H. M. Cuppen
    IUCrJ, 7, 331 (2020)  [doi]
75. Formation of COMs through CO hydrogenation on interstellar grains
    M. A. J. Simons, T. Lamberts, and H. M. Cuppen
    Astron. Astrophys., 634, A52 (2020)  [doi]
76. Experimental and theoretical investigation of resonances in low-Energy NO-H₂ collisions
    Quan Shuai, Tim de Jongh, Matthieu Besemer, Ad van der Avoird, Gerrit Groenenboom, and Sebastiaan van de Meerakker
    J. Chem. Phys., 153, 244302 (2020)  [doi]   [arXiv:2010.10146]  [pdf]  ©
77. Infrared Resonant Vibrationally Induced Restructuring of Amorphous Solid Water
    J. A. Noble, H. M. Cuppen, S. Coussan, B. Redlich, and S. Ioppolo
    J. Phys. Chem. C, 124, 20864 (2020)  [doi]
78. Wrapping Up Hydrophobic Hydration: Locality Matters
    V. Conti Nibali, S. Pezzotti, F. Sebastiani, D. R. Galimberti, G. Schwaab, M. Heyden, M.-P. Gaigeot, and M. Havenith
    J. Phys. Chem. Lett., , 4809 (2020)  [doi]
79. The contribution of surfaces to the Raman spectrum of snow
    Ettore Maggiore, Daria R. Galimberti, Matteo Tommasini, Marie-Pierre Gaigeot, and Paolo M. Ossi
    Appl. Surf. Sci., 515, 146029 (2020)  [doi]
80. Potential energy surface and bound states for the H₂O-HF complex
    Jérôme Loreau, Yulia N. Kalugina, Alexandre Faure, Ad van der Avoird, and François Lique
    J. Chem. Phys., 153, 214301 (2020)  [doi]
81. Photo-excitation of long-lived transient intermediates in ultracold reactions
    Yu Liu, Ming-Guang Hu, Matthew A Nichols, David D Grimes, Tijs Karman, Hua Guo, and Kang-Kuen Ni
    Nature Phys., 16, 1132 (2020)  [doi]  [pdf]
82. Microwave shielding with far-from-circular polarization
    Tijs Karman
    Phys. Rev. A, 101, 042702 (2020)  [doi]  [pdf]
83. A non-energetic mechanism for glycine formation in the interstellar medium
    S. Ioppolo, G. Fedoseev, K. Chuang, H. M. Cuppen, A. R. Clements, M. Jin, R. T. Garrod, D. Qasim, V. Kofman, E. F. van Dishoeck, and H. Linnartz
    Nature Astron., 5, 197–205 (2020)  [doi]  [pdf]
84. Controlling the nature of a charged impurity in a bath of Feshbach dimers
    Henrik Hirzler, Eleanor Trimby, Rianne S. Lous, Gerrit C. Groenenboom, Rene Gerritsma, and Jesús Pérez-Ríos
    Phys. Rev. Res., 2, 033232 (2020)  [doi]   [arXiv:2005.14625]  [pdf]
85. Imaging the onset of the resonance regime in low-energy NO-He collisions
    Tim de Jongh, Matthieu Besemer, Quan Shuai, Tijs Karman, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    Science, 368, 626 (2020)  [doi]  [pdf]  [Supplement]
86. Rotational-vibrational resonance states
    A. G. Császár, I. Simkó, T. Szidarovszky, G. C. Groenenboom, T. Karman, and A. van der Avoird
    Phys. Chem. Chem. Phys., 22, 15081 (2020)  [doi]  [pdf]
87. Suppressed and enhanced tunneling ionization of transition-metal atoms and cations: A time-dependent density-funcional-theory study on nickel
    Xi Chu and Gerrit C. Groenenboom
    Phys. Rev. A, 101, 043423 (2020)  [doi]  [pdf]
88. State-to-state scattering of highly vibrationally excited NO at broadly tunable energies: Collision dynamics in a new realm
    Chandika Amarasinghe, Hongwei Li, Chatura A. Perera, Matthieu Besemer, Junxiang Zuo, Changjian Xie, Ad van der Avoird, Gerrit C. Groenenboom, Hua Guo, Jacek Kłos, and Arthur G. Suits
    Nature Chem., 12, 528 (2020)  [doi]  [https://rdcu.be/b35Xb]  [pdf]
89. Imaging inelastic scattering of CO with Argon: polarization dependent differential cross sections
    Zhong-Fa Sun, Chandan K. Bishwakarma, Lei Song, Ad van der Avoird, Marc C. van Hemert, Arthur G. Suits, George C. McBane, and David H. Parker
    Phys. Chem. Chem. Phys., 21, 9200 (2019)  [doi]  [pdf]
90. Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface
    Simone Pezzotti, Daria Ruth Galimberti, and Marie-Pierre Gaigeot
    Phys. Chem. Chem. Phys., 21, 22188 (2019)  [doi]
91. Near dissociation states for He-H⁺₂ on MRCI and FCI potential energy surfaces
    Debasish Koner, Juan Carlos San Vicente Veliz, Ad van der Avoird, and Markus Meuwly
    Phys. Chem. Chem. Phys., 21, 24976 (2019)  [doi]   [arXiv:1909.10984]  [pdf]
92. Lichtabsorptie door botsende O₂-moleculen
    Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
    Nederlands Tijdschrijft voor Natuurkunde, 85, 35 (2019)  [http://www.ntvn.nl]  [pdf]
93. Microwave shielding of ultracold polar molecules with imperfectly circular polarization
    Tijs Karman and Jeremy M. Hutson
    Phys. Rev. A, 100, 052704 (2019)  [doi]  [pdf]
94. Update of the HITRAN collision-induced absorption section
    Tijs Karman, Iouli E. Gordon, Ad van der Avoird, Yury I. Baranov, Christian Boulet, Brian J. Drouin, Gerrit C. Groenenboom, Magnus Gustafsson, Jean-Michel Hartmann, Robert L. Kurucz, Laurence S. Rothman, Kang Sun, Keeyoon Sung, Ryan Thalman, Ha Tran, Edward H. Wishnow, Robin Wordsworth, Andrey A. Vigasin, Rainer Volkamer, and Wim J. van der Zande
    Icarus, 328, 160 (2019)  [doi]  [http://www.sciencedirect.com/science/article/pii/S0019103518306997]  [pdf]
95. Direct observation of product-pair correlations in rotationally inelastic collisions of ND₃ with D₂
    Zhi Gao, Jérôme Loreau, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
    Phys. Chem. Chem. Phys., 21, 14033 (2019)  [doi]  [pdf]
96. Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment
    Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, Matteo Tommasini, Anouk M. Rijs, and Marie-Pierre Gaigeot
    Faraday Discussions, 217, 67 (2019)  [doi]
97. Theory and simulation of spectral line broadening by exoplanetary atmospheric haze
    Z. Felfli, T. Karman, V. Kharchenko, D. Vrinceanu, J. F. Babb, and H. R. Sadeghpour
    Mon. Not. R. Astron. Soc., 482, 1330 (2019)  [doi]  [pdf]
98. Robust thermoelastic microactuator based on an organic molecular crystal
    Y. Duan, S. Semin, P. Tinnemans, H. Cuppen, J. Xu, and T. Rasing
    Nature Comm., 10, 4573 (2019)  [doi]  [pdf]
99. Molecular hydrophobicity at a macroscopically hydrophilic surface
    Jenée D. Cyran, Michael A. Donovan, Doris Vollmer, Flavio Siro Brigiano, Simone Pezzotti, Daria R. Galimberti, Marie-Pierre Gaigeot, Mischa Bonn, and Ellen H. G. Backus
    Proc. Natl. Acad. Sci. USA, 116, 1520 (2019)  [doi]   [arXiv:https://www.pnas.org/content/116/5/1520.full.pdf]
100. The rich solid-state phase behavior of L-Phenylalanine: disappearing polymorphs and high temperature forms
     H. M. Cuppen, M. M. Smets, A. M. Krieger, J. A. Van den ende, H. Meekes, E. R. Van eck, and C. H. Görbitz
     Cryst. Growth Des., , acs.cgd.8b01655 (2019)  [doi]
101. DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
     Fabrizio Creazzo, Daria Ruth Galimberti, Simone Pezzotti, and Marie-Pierre Gaigeot
     J. Chem. Phys., 150, 041721 (2019)  [doi]
102. Photoinduced two-body loss of ultracold molecules
     Arthur Christianen, Martin W. Zwierlein, Gerrit C. Groenenboom, and Tijs Karman
     Phys. Rev. Lett., 123, 123402 (2019)  [doi]  [pdf]
103. Six-dimensional potential energy surface for NaK-NaK collisions: Gaussian Process representation with correct asymptotic form
     Arthur Christianen, Tijs Karman, Rodrigo A. Vargas-Hernández, Gerrit C. Groenenboom, and Roman V. Krems
     J. Chem. Phys., 150, 064106 (2019)  [doi]  [pdf]  ©
104. Quasiclassical method for calculating the density of states of ultracold collision complexes
     Arthur Christianen, Tijs Karman, and Gerrit C. Groenenboom
     Phys. Rev. A, 100, 032708 (2019)  [doi]  [pdf]
105. Preactive Site in Ziegler-Natta Catalysts
     E. S. Blaakmeer, F. J. Wensink, E. R. H. van Eck, G. A. de Wijs, and A. P. M. Kentgens
     J. Phys. Chem. C, 123, 14490 (2019)  [doi]
106. The water-carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting intermolecular mode
     A. Barclay, A. van der Avoird, A. R. W. McKellar, and N. Moazzen-Ahmadi
     Phys. Chem. Chem. Phys., 21, 14911 (2019)  [doi]  [pdf]
107. Differential cross sections for State-to-State collisions of NO(v = 10) in near-copropagating beams
     Chandika Amarasinghe, Hongwei Li, Chatura A. Perera, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, Chengjian Xie, Hua Guo, and Arthur G. Suits
     J. Phys. Chem. Lett., 10, 2422 (2019)  [doi]  [pdf]  [Supplement]
108. Scattering resonances in bimolecular collisions between NO radicals and H₂ challenge the theoretical gold standard
     Sjoerd N. Vogels, Tijs Karman, Jacek Kłos, Matthieu Besemer, Jolijn Onvlee, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     Nature Chem., 10, 435 (2018)  [doi]  [http://rdcu.be/HlDr]  [pdf]  [Supplement]
109. Cold collisions in a molecular synchrotron
     Aernout P.P. van der Poel, Peter C. Zieger, Sebastiaan Y.T. van de Meerakker, Jérôme Loreau, Ad van der Avoird, and Hendrick L. Bethlem
     Phys. Rev. Lett., 120, 033402 (2018)  [doi]   [arXiv:1706.10236]  [pdf]
110. Quantum effects in small molecular systems; Concluding remarks
     Ad van der Avoird
     Faraday Discuss., 212, 603 (2018)  [doi]  [pdf]
111. Ab initio potential and rotational spectra of the CO-N₂ complex
     L. A. Surin, I. V. Tarabukin, S. Schlemmer, Y. N. Kalugina, and A. van der Avoird
     J. Chem, Phys., 148, 044313 (2018)  [doi]  [pdf]
112. The Rich Solid-State Phase Behavior of DL-Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions
     M. M. H. Smets, M. B. Pitak, J. Cadden, V. R. Kip, G. A. de Wijs, E. R. H. van Eck, P. Tinnemans, H. Meekes, E. Vlieg, S. J. Coles, and H. M. Cuppen
     Cryst. Growth Des., 18, 242 (2018)  [doi]
113. Inhibition of the vapour-mediated phase transition of the high temperature form of pyrazinamide
     M. M. Smets, G. Baaklini, A. Tijink, L. Sweers, C. H. Vossen, C. Brandel, H. Meekes, H. M. Cuppen, and G. Coquerel
     Cryst. Growth Des., 18, 1109 (2018)  [doi]
114. Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface
     Alessandra Serva, Simone Pezzotti, Sana Bougueroua, Daria Ruth Galimberti, and Marie-Pierre Gaigeot
     Journal of Molecular Structure, 1165, 71 (2018)  [doi]
115. THz Generation and Detection by Fluorenone Based Organic Crystals
     M. Savoini, L. Huber, H. Cuppen, E. Abreu, M. Kubli, M. J. Neugebauer, Y. Duan, P. Beaud, J. Xu, T. Rasing, and S. L. Johnson
     ACS Photonics, , acsphotonics.7b00792 (2018)  [doi]
116. What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy
     Simone Pezzotti, Daria Galimberti, Y Shen, and Marie-Pierre Gaigeot
     Minerals, 8, 305 (2018)  [doi]
117. Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear chi((2))(omega) SFG signals at charged interfaces, including chi((3))(omega) contributions
     Simone Pezzotti, Daria Ruth Galimberti, Y. Ron Shen, and Marie-Pierre Gaigeot
     Phys. Chem. Chem. Phys., 20, 5190 (2018)  [doi]
118. Energy dependent parity-pair behavior in NO + He collisions
     Jolijn Onvlee, Sjoerd N. Vogels, Tijs Karman, Gerrit C. Groenenboom, Sebastiaan Y. T. van de Meerakker, and Ad van der Avoird
     J. Chem. Phys., 149, 084306 (2018)  [doi]  [pdf]  ©
119. Characterization of methanol as a magnetic field tracer in star-forming regions
     Boy Lankhaar, Wouter Vlemmings, Gabriele Surcis, Huib Jan van Langevelde, Gerrit C. Groenenboom, and Ad van der Avoird
     Nature Astron., 2, 145 (2018)  [doi]  [http://rdcu.be/FPeB]  [pdf]  [Supplement]
120. Erratum: “Hyperfine interactions and internal rotation in methanol” [J. Chem. Phys. 145, 244301 (2016)]
     Boy Lankhaar, Gerrit C. Groenenboom, and Ad van der Avoird
     J. Chem. Phys., 148, 149901 (2018)  [doi]  [pdf]  ©
121. O₂-O₂ and O₂-N₂ collision-induced absorption mechanisms unravelled
     Tijs Karman, Mark A. J. Koenis, Agniva Banerjee, David H. Parker, Iouli E. Gordon, Ad van der Avoird, Wim J. van der Zande, and Gerrit C. Groenenboom
     Nature Chem., 10, 549 (2018)  [doi]  [https://rdcu.be/K2fO]  [pdf]  [Supplement]
122. Microwave shielding of ultracold polar molecules
     Tijs Karman and Jeremy M. Hutson
     Phys. Rev. Lett., 121, 163401 (2018)  [doi]  [pdf]
123. Near-threshold bound states of the dipole-dipole interaction
     Tijs Karman, Matthew D. Frye, John D. Reddel, and Jeremy M. Hutson
     Phys. Rev. A, 98, 062502 (2018)  [doi]  [pdf]
124. Collision-induced absorption by oxygen and nitrogen molecules
     Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018)  [http://hdl.handle.net/2066/190319]  [pdf]
125. Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules
     Tijs Karman, Matthieu Besemer, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Chem. Phys., 148, 094105 (2018)  [doi]  [pdf]  ©
126. Imaging the inelastic scattering of vibrationally excited NO (v = 1) with Ar
     Alexander Kamasah, Hongwei Li, Jolijn Onvlee, Ad van der Avoird, David H. Parker, and Arthur G. Suits
     Chem, Phys. Lett., 692, 124 (2018)  [doi]  [pdf]
127. Interaction of H₂O with CO: potential energy surface, bound states and scattering calculations
     Y. N. Kalugina, A. Faure, A. van der Avoird, K. Walker, and F. Lique
     Phys. Chem. Chem. Phys., 20, 5469 (2018)  [doi]  [pdf]
128. Observation of correlated excitations in bimolecular collisions
     Zhi Gao, Tijs Karman, Sjoerd N. Vogels, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     Nature Chem., 10, 469 (2018)  [doi]  [pdf]  [Supplement]
129. Correlated energy transfer in rotationally and spin-orbit inelastic collisions of NO(X,²Π_1/2,j=1/2 f) with O₂(³Σ_g^-)
     Zhi Gao, Tijs Karman, Guoqiang Tang, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     Phys. Chem. Chem. Phys., 20, 12444 (2018)  [doi]  [pdf]
130. Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water
     A. Fredon and H. M. Cuppen
     Phys. Chem. Chem. Phys., 20, 5569 (2018)  [doi]
131. Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K
     Tim K. Esser, Harald Knorke, Flavio Siro-Brigiano, Daria Ruth Galimberti, Knut R. Asmis, Marie-Pierre Gaigeot, and James M. Lisy
     Phys. Chem. Chem. Phys., 20, 28476 (2018)  [doi]
132. Rovibrational laser jet-cooled spectroscopy of the NH₃-Ar complex in the ν₂ umbrella region of NH₃: comparison between new infrared data and an ab initio calculated spectrum
     P. Asselin, Y. Belkhodja, A. Jabri, A. Potapov, J. Loreau, and A. van der Avoird
     Mol. Phys., 116, 3642 (2018)  [doi]  [pdf]
133. QSAR-based molecular signatures of prenylated (iso)flavonoids underlying antimicrobial potency against and membrane-disruption in Gram positive and Gram negative bacteria
     Carla Araya-Cloutier, Jean-Paul Vincken, Milou G. M. van de Schans, Jos Hageman, Gijs Schaftenaar, Heidy M. W. den Bestens, and Harry Gruppen
     SCIENTIFIC REPORTS, 8, 9267 (2018)  [doi]
134. Near infrared overtone (v _OH = 2← 0) spectroscopy of Ne-H₂O clusters
     Michael P. Ziemkiewicz, Christian Pluetzer, Michael Wojcik, Jérôme Loreau, Ad van der Avoird, and David J. Nesbitt
     J. Chem. Phys., 146, 104204 (2017)  [doi]
135. Nuclear spin/parity dependent spectroscopy and predissociation in v _OH = 2← 0 overtone excited Ne-H₂O clusters; theory and experiment
     Michael P. Ziemkiewicz, Christian Pluetzer, Jérôme Loreau, Ad van der Avoird, and David J. Nesbitt
     J. Chem. Phys., 147, 214304 (2017)  [doi]
136. Theoretical models of Rashba spin splitting in asymmetric SrTiO₃-based heterostructures
     L. W. van Heeringen, A. McCollam, G. A. de Wijs, and A. Fasolino
     Phys. Rev. B, 95, 155134 (2017)  [doi]
137. Rotational spectroscopy of the NH₃-H₂ molecular complex
     L. A. Surin, I. V. Tarabukin, S. Schlemmer, A. A. Breier, T. F. Giesen, M. C. McCarthy, and A. van der Avoird
     Astrophys. J., 838, 27 (2017)  [doi]
138. Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
     M. M. H. Smets, E. Kalkman, P. Tinnemans, A. M. Krieger, H. Meekes, and H. M. Cuppen
     CrystEngComm, 19, 5604 (2017)  [doi]
139. Molden 2.0: quantum chemistry meets proteins
     Gijs Schaftenaar, Elias Vlieg, and Gert Vriend
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 789 (2017)  [doi]
140. 2D H-Bond Network as the Topmost Skin to the Air-Water Interface
     Simone Pezzotti, Daria Ruth Galimberti, and Marie-Pierre Gaigeot
     J. Phys. Chem. Lett., 8, 3133 (2017)  [crossref]
141. Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species
     E. M. Penteado, C. Walsh, and H. M. Cuppen
     Astrophys. J., 844, 71 (2017)  [doi]
142. The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds
     Kamminga M., G.A. de Wijs, R. W. A. Havenith, G. R. Blake, and Palstra T. T. M.
     Inorg. Chem., 56, 8408 (2017)  [doi]
143. Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes
     Brian J. Levandowski, Trevor A. Hamlin, F. Matthias Bickelhaupt, and K. N. Houk
     J. Org. Chem., 82, 8668 (2017)  [doi]
144. Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances
     Ayelet Klein, Yuval Shagam, Wojciech Skomorowski, Piotr S. Żuchowski, Mariusz Pawlak, Liesbeth M. C. Janssen, Nimrod Moiseyev, Sebastiaan Y. T. van de Meerakker, Ad van der Avoird, Christiane P. Koch, and Edvardas Narevicius
     Nature Phys., 13, 35 (2017)  [doi]   [arXiv:1606.04384]  [adsabs]  [pdf]
145. Potential energy and dipole moment surfaces of the triplet states of the O₂(X³Σ_g^-)-O₂(X³Σ_g^-,a¹Δ_g,b¹Σ_g⁺) complex
     Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Chem. Phys., 147, 084306 (2017)  [doi]  [pdf]  ©
146. Line-shape theory of the X³Σ_g^-→ a¹Δ_g,b¹Σ_g⁺ transitions in O₂-O₂ collision-induced absorption
     Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Chem. Phys., 147, 084307 (2017)  [doi]  [pdf]  ©
147. Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles
     K. Jarolimek, E. Hazrati, R. A. de Groot, and G. A. de Wijs
     Phys. Rev. Applied, 8, 015026 (2017)  [doi]
148. The HITRAN2016 Molecular Spectroscopic Database
     I. E. Gordon, L.S. Rothman, C. Hill, R.V. Kochanov, Y. Tan, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, B.J. Drouin, J.-M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, V.I. Perevalov, A. Perrin, K.P. Shine, M.-A.H. Smith, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, A. Barbe, A.G. Császár, V.M. Devi, T. Furtenbacher, J.J. Harrison, J.-M. Hartmann, A. Jolly, T.J. Johnson, T. Karman, I. Kleiner, A.A. Kyuberis, J. Loos, O.M. Lyulin, S.T. Massie, S.N. Mikhailenko, N. Moazzen-Ahmadi, H.S.P. Müller, O.V. Naumenko, A.V. Nikitin, O.L. Polyansky, M. Rey, M. Rotger, S.W. Sharpe, K. Sung, E. Starikova, S.A. Tashkun, J. Vander Auwera, G. Wagner, J. Wilzewski, P. Wcisło, S. Yu, and E.J. Zak
     J. Quant. Spectrosc. Radiat. Transfer, 203, 3 (2017)  [doi]  [pdf]
149. State-to-state differential cross sections for inelastic collisions of NO radicals with para-H₂ and ortho-D₂
     Zhi Gao, Sjoerd Vogels, Matthieu Besemer, Tijs Karman, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
     J. Phys. Chem. A, 121, 7446 (2017)  [doi]  [pdf]
150. Combining static and dynamical approaches for infrared spectra calculations of gas phase molecules and clusters
     Daria R Galimberti, Alberto Milani, Matteo Tommasini, Chiara Castiglioni, and Marie-Pierre Gaigeot
     J. Chem. Theory Comput., 13, 3802 (2017)  [crossref]
151. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF (CF3) OCF2CH3) liquid as a test case
     Daria Ruth Galimberti, Alberto Milani, Marie-Pierre Gaigeot, Stefano Radice, Claudio Tonelli, Rosaldo Picozzi, and Chiara Castiglioni
     Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 183, 195 (2017)  [crossref]
152. Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
     A. Fredon, T. Lamberts, and H. M. Cuppen
     Astrophys. J., 849, 125 (2017)  [doi]
153. Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites
     W. M. J. Franssen, S. G. D. van Es, R. Dervicsouglu, G. A. de Wijs, and A. P. M. Kentgens
     J. Phys. Chem. Lett., 8, 61 (2017)  [doi]
154. Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cell
     Maximilian Doppelbauer, Otto Schullian, Jerome Loreau, Nathalie Vaeck, Ad van der Avoird, Christopher Rennick, Timothy Softley, and Brianna Heazlewood
     J. Chem. Phys., 146, 044302 (2017)  [doi]
155. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
     G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, and M. Marsman
     J. Chem. Phys., 146, 064115 (2017)  [doi]
156. Imaging diffraction oscillations for inelastic collisions of NO radicals with He and D₂
     Tim de Jongh, Tijs Karman, Sjoerd N. Vogels, Matthieu Besemer, Jolijn Onvlee, Arthur G. Suits, James O. F. Thompson, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
     J. Chem. Phys., 147, 013918 (2017)  [doi]  [pdf]  ©
157. Grain Surface Models and Data for Astrochemistry
     H. M. Cuppen, C. Walsh, T. Lamberts, D. Semenov, R. T. Garrod, E. M. Penteado, and S. Ioppolo
     Space Sci. Rev., 212, 1 (2017)  [doi]
158. Surface astrochemistry: a computational chemistry perspective
     H. M. Cuppen, A. Fredon, T. Lamberts, E. M. Penteado, M. Simons, and C. Walsh
     Proceedings the Int. Astronomical Union, 13, 293 (2017)  [doi]
159. Tunneling ionization of the ⁴F and ⁶D states of vanadium: Exchange blockade
     Xi Chu and Gerrit C. Groenenboom
     Phys. Rev. A, 96, 013421 (2017)  [doi]  [pdf]
160. S Structural basis for non-genuine phenolic acceptor substrate specificity of Streptomyces roseochromogenes prenyltransferase CIoQ from the ABBA/PT-barrel superfamily
     Carla Araya-Cloutier, Bianca Martens, Gijs Schaftenaar, Franziska Leipoldt, Harry Gruppen, and Jean-Paul Vincken
     PLOS ONE, 12, e0174665 (2017)  [doi]
161. Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
     J. A. van den Ende, B. Ensing, and H. M. Cuppen
     CrystEngComm, 18, 4420 (2016)  [doi]
162. Understanding the single-crystal-to-single-crystal solid-state phase transition of DL-methionine
     M. M. H. Smets, S. J. T. Brugman, E. R. H. van Eck, P. Tinnemans, H. Meekes, and H. M. Cuppen
     CrystEngComm, 18, 9363 (2016)  [doi]
163. Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
     H. Christian Schewe, Dongdong Zhang, Gerard Meijer, Robert W. Field, Boris G. Sartakov, Gerrit C. Groenenboom, Ad van der Avoird, and Nicolas Vanhaecke
     Phys. Rev. Lett., 116, 153001 (2016)  [doi]  [http://link.aps.org/doi/10.1103/PhysRevLett.116.153001]  [pdf]
164. Report on the sixth blind test of organic crystal structure prediction methods
     A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasi o Jr, A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. van den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Rea d, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szalewicz, C. R. Taylor, A. Tkatche nko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, J. de Wijs, G. A. a nd Yang, Q. Zhu, and C. R. Groom
     Acta Cryst. B, 72, 439 (2016)  [doi]
165. Probing scattering resonances in (ultra)cold inelastic NO-He collisions
     Jolijn Onvlee, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     J. Phys. Chem. A, 120, 4770 (2016)  [doi]  [pdf]
166. Imaging quantum stereodynamics through Fraunhofer scattering of NO radicals with rare gas atoms
     Jolijn Onvlee, Sean D. S. Gordon, Sjoerd N. Vogels, Thomas Auth, Tijs Karman, Bethan Nichols, Ad van der Avoird, Gerrit C. Groenenboom, Mark Brouard, and Sebastiaan Y. T. van de Meerakker
     Nature Chem., 9, 226 (2016)  [doi]  [pdf]  [Supplement]
167. Hyperfine interactions and internal rotation in methanol
     Boy Lankhaar, Gerrit C. Groenenboom, and Ad van der Avoird
     J. Chem. Phys., 145, 244301 (2016)  [doi]  [pdf]  [Supplement]  ©
168. Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
     T. Lamberts, G. Fedoseev, F. Puletti, S. Ioppolo, H. M. Cuppen, and H. Linnartz
     Mon. Not. R. Astron. Soc., 455, 634 (2016)  [doi]
169. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules
     Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Chem. Phys., 144, 121101 (2016)  [doi]  [pdf]  ©
170. A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP₂
     Knijn P. J., van Bentum P. J. M., Fang C. M., Bauhuis G. J., de Wijs G. A., and Kentgens A. P. M.
     Phys. Chem. Chem. Phys., 18, 21296 (2016)  [doi]
171. Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study
     Daria Galimberti, Alberto Milani, Lorenzo Maschio, and Chiara Castiglioni
     The Journal of Chemical Physics, 145, 144901 (2016)  [crossref]
172. q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
     N. J. J. de Klerk, J. A. van den Ende, R. Bylsma, P. Grančič, G. A. de Wijs, H. M. Cuppen, and H. Meekes
     Cryst. Growth Des., 16, 662 (2016)  [doi]
173. Time-dependent density-functional-theory study of the suppressed tunneling ionization of vanadium
     Xi Chu and Gerrit C. Groenenboom
     Phys. Rev. A, 94, 053417 (2016)  [doi]  [pdf]
174. Contributions of inner valence molecular orbitals and multiphoton resonances to high-order-harmonic generation of N₂: A time-dependent density-functional-theory study
     Xi Chu and Gerrit C. Groenenboom
     Phys. Rev. A, 93, 013422 (2016)  [doi]  [pdf]
175. Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
     J. Ole Brauckmann, Pegah Zolfaghari, Rene Verhoef, Enno A. Klop, Gilles A. de Wijs, and Arno P. M. Kentgens
     Macromolecules, 49, 5548 (2016)  [doi]
176. Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
     K. M. Walker, L. Song, B. H. Yang, G. C. Groenenboom, A. van der Avoird, N. Balakrishnan, R. C. Forrey, and P. C. Stancil
     Astrophys. J., 811, 27 (2015)  [doi]  [pdf]
177. Imaging resonances in low-energy NO-He inelastic collisions
     Sjoerd N. Vogels, Jolijn Onvlee, Simon Chefdeville, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     Science, 350, 787 (2015)  [doi]   [arXiv:1510.00299]  [pdf]  [Supplement]
178. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
     J. A. van den Ende, M.M.H. Smets, D.T. de Jong, S.J.T. Brugman, B. Ensing, P.T. Tinnemans, H. Meekes, and H. M. Cuppen
     Faraday Disc., 179, 421 (2015)  [doi]
179. Rotationally inelastic scattering of quantum-state selected ND₃ with Ar
     Ondrej Tkač, Ashim K. Saha, Jerome Loreau, David H. Parker, Ad van der Avoird, and Andrew J. Orr-Ewing
     J. Phys. Chem. A, 119, 5979 (2015)  [doi]
180. Rotationally inelastic scattering of ND₃ with H₂ as a probe of the intermolecular potential energy surface
     Ondrej Tkač, Ashim K. Saha, Jerome Loreau, Qianli Ma, Paul J. Dagdigian, David H. Parker, Ad van der Avoird, and Andrew J. Orr-Ewing
     Mol. Phys., 113, 3925 (2015)  [doi]  [http://www.tandfonline.com/eprint/QPcgammR72rjMVwS7TSM/full]
181. Rotational study of the CH₄-CO complex: millimeter-wave measurements and ab initio calculations
     L. A. Surin, I. V. Tarabukin, V. A. Panfilov, S. Schlemmer, Y. N. Kalugina, A. Faure, C. Rist, and A. van der Avoird
     J. Chem. Phys., 143, 154303 (2015)  [doi]
182. Rotational study of the NH₃-CO complex: millimeter-wave measurements and ab initio calculations
     L. A. Surin, A. Potapov, A. A. Dolgov, I. V. Tarabukin, V. A. Panfilov, S. Schlemmer, Y. N. Kalugina, A. Faure, and A. van der Avoird
     J. Chem. Phys., 142, 114308 (2015)  [doi]
183. Direct extraction of alignment moments from inelastic scattering images
     Arthur G. Suits, Chandan Kumar Bishwakarma, Lei Song, Gerrit C. Groenenboom, Ad van der Avoird, and David H. Parker
     J. Phys. Chem. A, 119, 5925 (2015)  [doi]  [pdf]
184. Inelastic Scattering of CO with He: polarization dependent differential state-to-state cross sections
     Lei Song, Gerrit C. Groenenboom, Ad van der Avoird, Chandan Kumar Bishwakarma, Gautam Sarma, David H. Parker, and Arthur G. Suits
     J. Phys. Chem. A, 119, 12526 (2015)  [doi]  [pdf]
185. Quantum calculation of inelastic CO collisions with H. III. Rate coefficients for Ro-vibrational transitions
     Lei Song, Naduvalath Balakrishnan, Kyle M. Walker, Phillip C. Stancil, Wing-Fai Thi, Inga Kamp, Ad van der Avoird, and Gerrit C. Groenenboom
     Astrophys. J., 813, 96 (2015)  [doi]  [pdf]
186. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
     Lei Song, Naduvalath Balakrishnan, Ad van der Avoird, Tijs Karman, and Gerrit C. Groenenboom
     J. Chem. Phys., 142, 204303 (2015)  [doi]  [pdf]  ©
187. Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study
     M. M. H. Smets, S. J. T. Brugman, E. R. H. van Eck, J. A. van den Ende, H. Meekes, and H. M. Cuppen
     Cryst. Growth. Des., 15, 5157 (2015)  [doi]
188. Simulating rotationally inelastic collisions using a Direct Simulation Monte Carlo method
     O. Schullian, J. Loreau, N. Vaeck, A. van der Avoird, B. R. Heazlewood, C. J. Rennick, and T. P. Softley
     Mol. Phys., 113, 3972 (2015)  [doi]
189. Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment
     H. Christian Schewe, Qianli Ma, Nicolas Vanhaecke, Xingan Wang, Jacek Kłos, Millard H. Alexander, Sebastiaan Y. T. van de Meerakker, Gerard Meijer, Ad van der Avoird, and Paul J. Dagdigian
     J. Chem. Phys., 142, 204310 (2015)  [doi]  [pdf]  ©
190. Spectroscopic constraints on CH₃OH formation: CO mixed with CH₃OH ices towards young stellar objects
     E. M. Penteado, A. C. A. Boogert, K. M. Pontoppidan, S. Ioppolo, G. A. Blake, and H. M. Cuppen
     Mon. Not. R. Astron. Soc., 454, 531 (2015)  [doi]  [adsabs]
191. Long-timescale simulations of H₂O admolecule diffusion on Ice Ih(0001) surfaces
     A. Pedersen, L. Karssemeijer, H. M. Cuppen, and H. Jónsson
     J. Phys. Chem. C, 119, 16528 (2015)  [doi]   [arXiv:1502.04962]  [adsabs]
192. Resolving rainbows with superimposed diffraction oscillations in NO + rare gas scattering: experiment and theory
     Jolijn Onvlee, Sjoerd N. Vogels, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     New J. Phys., 17, 055019 (2015)  [doi]  [pdf]  [Supplement]
193. Resonances in rotationally inelastic scattering of NH₃ and ND₃ with H₂
     Qianli Ma, Ad van der Avoird, Jerome Loreau, Millard H. Alexander, Sebastiaan Y. T. van de Meerakker, and Paul J. Dagdigian
     J. Chem. Phys., 143, 044312 (2015)  [doi]  [pdf]  ©
194. Scattering of NH₃ and ND₃ with rare gas atoms at low collision energy
     J. Loreau and A. van der Avoird
     J. Chem. Phys., 143, 184303 (2015)  [doi]
195. Geometric, electronic, and magnetic structure of Fe_xO_y⁺ clusters
     R. Logemann, G. A. de Wijs, M. I. Katsnelson, and A. Kirilyuk
     Phys. Rev. B, 92, 144427 (2015)  [doi]
196. CO Diffusion into Amorphous H₂O Ices
     T. Lauck, L. Karssemeijer, K. Shulenberger, M. Rajappan, K. I. Oberg, and H. M. Cuppen
     Astrophys. J., 801, 118 (2015)  [doi]   [arXiv:1502.07772]  [adsabs]
197. Thermal H/D exchange in polar ice - deuteron scrambling in space
     T. Lamberts, S. Ioppolo, H. M. Cuppen, G. Fedoseev, and H. Linnartz
     Mon. Not. R. Astron. Soc., 448, 3820 (2015)  [doi]   [arXiv:1502.03584]  [adsabs]
198. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H₂-H₂
     Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Chem. Phys., 142, 084305 (2015)  [doi]  [pdf]  ©
199. Quantum mechanical calculation of the collision-induced absorption spectra of N₂-N₂ with anisotropic interactions
     Tijs Karman, Evangelos Miliordos, Katharine L. C. Hunt, Gerrit C. Groenenboom, and Ad van der Avoird
     J. Chem. Phys., 142, 084306 (2015)  [doi]  [pdf]  ©
200. Evaluation of all-atom force fields for anthracene crystal growth
     P. Grančič, R. Bylsma, H. Meekes, and H.M. Cuppen
     Cryst. Growth Des., 15, 1625 (2015)  [doi]
201. Polymorphism of even nylons revisited through periodic quantum chemical calculations
     Daria Galimberti, Claudio Quarti, and Alberto Milani
     Polymer, 67, 167 (2015)  [crossref]
202. Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions
     G. Fedoseev, H. M. Cuppen, S. Ioppolo, T. Lamberts, and H. Linnartz
     Mon. Not. R. Astron. Soc., 448, 1288 (2015)  [doi]  [adsabs]
203. Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study
     S. Er, G. A. de Wijs, and G. Brocks
     Journal of Materials Chemistry A, 3, 7710 (2015)  [doi]
204. Quantum dynamical resonances in low-energy CO(j=0) + He inelastic collisions
     Astrid Bergeat, Jolijn Onvlee, Christian Naulin, Ad van der Avoird, and Michel Costes
     Nature Chem., 7, 349 (2015)  [doi]  [pdf]
205. The elusive S₂ State, the S₁/S₂ splitting, and the excimer states of the benzene dimer
     Franziska A. Balmer, Maria A. Trachsel, Ad van der Avoird, and Samuel Leutwyler
     J. Chem. Phys., 142, 234306 (2015)  [doi]
206. A method distinguishing between guest molecules that can form sI, sII, and sH hydrogen clathrates
     A. A. Atamas, S. W. de Leeuw, and H. M. Cuppen
     RSC Adv., 5, 26376 (2015)  [doi]
207. State-resolved diffraction oscillations imaged for inelastic collisions of NO radicals with He, Ne and Ar
     Alexander von Zastrow, Jolijn Onvlee, Sjoerd N. Vogels, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
     Nature Chem., 6, 216 (2014)  [doi]  [pdf]
208. High-resolution imaging of velocity-controlled molecular collisions using counterpropagating beams
     Sjoerd N. Vogels, Jolijn Onvlee, Alexander von Zastrow, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
     Phys. Rev. Lett., 113, 263202 (2014)  [doi]   [arXiv:1410.0492]  [pdf]
209. Comment on Communication: ``Benzene dimer--The free energy landscape'' [J. Chem. Phys. 139, 201102 (2013)]
     Ad van der Avoird, Rafał Podeszwa, Bernd Ensing, and Krzysztof Szalewicz
     J. Chem. Phys., 140, 227101 (2014)  [doi]
210. Dynamics of the α and β Polymorphs of DL-Norleucine at Different Temperatures: Sliding to a Partial Phase Transition
     J.A. van den Ende and H.M. Cuppen
     Cryst. Growth Des., 14, 3343 (2014)  [doi]
211. State-to-state resolved differential cross sections for rotationally inelastic scattering of ND₃ with He
     O. Tkač, A. Kumar Saha, J. Onvlee, C.-H. Yang, G. Sarma, C. Bishwarkarma, S. Y. T. van de Meerakker, A. van der Avoird, D. H. Parker, and A. J. Orr-Ewing
     Phys. Chem. Chem. Phys., 16, 477 (2014)  [doi]  [pdf]
212. Collision dynamics of symmetric top molecules: A comparison of the rotationally inelastic scattering of CD₃ and ND₃ with He
     O. Tkač, A. J. Orr-Ewing, P. J. Dagdigian, M. H. Alexander, J. Onvlee, and A. van der Avoird
     J. Chem. Phys., 140, 134308 (2014)  [doi]  [pdf]  ©
213. Phonons and electron-phonon coupling in graphene-h-BN heterostructures
     G. J. Slotman, G. A. de Wijs, A. Fasolino, and M. I. Katsnelson
     Annalen der Physik, 526, 381 (2014)  [doi]
214. Upper limits to interstellar NH⁺ and para-NH₂^- abundances. Herschel-HIFI observations towards Sgr B2 (M) and G10.6-0.4 (W31C)
     C. M. Persson, M. Hajigholi, G. E. Hassel, A. O. H. Olofsson, J. H. Black, E. Herbst, H. S. P. Müller, J. Cernicharo, E. S. Wirström, M. Olberg, Å. Hjalmarson, D. C. Lis, H. M. Cuppen, M. Gerin, and K. M. Menten
     Astron. Astrophys., 567, A130 (2014)  [doi]   [arXiv:1407.1823]  [adsabs]
215. Modelling the chemical evolution of molecular clouds as a function of metallicity
     E. M. Penteado, H. M. Cuppen, and H. J. Rocha-Pinto
     Mon. Not. R. Astron. Soc., 439, 3616 (2014)  [doi]   [arXiv:1403.0765]  [adsabs]
216. Molecular reordering processes on ice (0001) surfaces from long timescale simulations
     A. Pedersen, K. T. Wikfeldt, L. Karssemeijer, H. Cuppen, and H. Jónsson
     J. Chem. Phys., 141, 234706 (2014)  [doi]   [arXiv:1409.7553]  [adsabs]
217. Polymorphism of poly (butylene terephthalate) investigated by means of periodic density functional theory calculations
     Alberto Milani and Daria Galimberti
     Macromolecules, 47, 1046 (2014)  [crossref]
218. The interaction of OH(X²Π) with H₂: Ab initio potential energy surfaces and bound states
     Qianli Ma, Jacek A. Kłos, Millard H. Alexander, Ad van der Avoird, and Paul J. Dagdigian
     J. Chem. Phys., 141, 174309 (2014)  [crossref]
219. Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol
     Valere Lounnas, Henry B. Wedler, Timothy Newman, Gijs Schaftenaar, Jason G. Harrison, Gabriella Nepomuceno, Ryan Pemberton, Dean J. Tantillo, and Gert Vriend
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28, 1057 (2014)  [doi]
220. Potential energy surface and bound states of the NH₃-Ar and ND₃-Ar complexes
     J. Loreau, J. Liévin, Y. Scribano, and A. van der Avoird
     J. Chem. Phys., 141, 224303 (2014)  [doi]
221. The Formation of Ice Mantles on Interstellar Grains Revisited - the effect of exothermicity -
     T. Lamberts, X. de Vries, and H. M. Cuppen
     Faraday Disc., 168, 327 (2014)  [doi]
222. Relevance of the H₂ + O reaction pathway for the surface formation of interstellar water. Combined experimental and modeling study
     T. Lamberts, H. M. Cuppen, G. Fedoseev, S. Ioppolo, K.-J. Chuang, and H. Linnartz
     Astron. Astrophys., 570, A57 (2014)  [doi]   [arXiv:1409.3055]  [adsabs]
223. Dynamics of CO in Amorphous Water-ice Environments
     L. J. Karssemeijer, S. Ioppolo, M. C. van Hemert, A. van der Avoird, M. A. Allodi, G. A. Blake, and H. M. Cuppen
     Astrophys. J., 781, 16 (2014)  [doi]   [arXiv:1311.6643]  [adsabs]
224. Interactions of adsorbed CO₂ on water ice at low temperatures
     L. J. Karssemeijer, G. A. de Wijs, and H. M. Cuppen
     Phys. Chem. Chem. Phys., 16, 15630 (2014)  [doi]   [arXiv:1406.6161]  [adsabs]
225. Diffusion-desorption ratio of adsorbed CO and CO₂ on water ice
     L. J. Karssemeijer and H. M. Cuppen
     Astron. Astrophys., 569, A107 (2014)  [doi]   [arXiv:1409.3038]  [adsabs]
226. A renormalized potential-following propagation algorithm for solving the coupled-channels equations
     Tijs Karman, Liesbeth M. C. Janssen, Rik Sprenkels, and Gerrit C. Groenenboom
     J. Chem. Phys., 141, 064102 (2014)  [doi]  [pdf]  ©
227. Cold magnetically trapped ²D_g scandium atoms. II. Scattering dynamics
     Tijs Karman and Gerrit C. Groenenboom
     Phys. Rev. A, 90, 052702 (2014)  [doi]  [pdf]
228. Cold magnetically trapped ²D_g scandium atoms. I. Interaction potential
     Tijs Karman, Xi Chu, and Gerrit C. Groenenboom
     Phys. Rev. A, 90, 052701 (2014)  [doi]  [pdf]
229. Quantum confinement and band offsets in amorphous silicon quantum wells
     K. Jarolimek, R. A. de Groot, G. A. de Wijs, and M. Zeman
     Phys. Rev. B, 90, 125430 (2014)  [doi]
230. Li intercalation in graphite: A van der Waals density-functional study
     E. Hazrati, G. A. de Wijs, and G. Brocks
     Phys. Rev. B, 90, 155448 (2014)  [doi]
231. Carbon Support Effects on the Hydrogen Storage Properties of LiBH₄ Nanoparticles: A First-Principles Study
     Ebrahim Hazrati, Geert Brocks, and Gilles A. de Wijs
     JOURNAL OF PHYSICAL CHEMISTRY C, 118, 5102 (2014)  [doi]
232. A theoretical and experimental study of pressure broadening of the oxygen A-band by helium
     Dennis L. A. G. Grimminck, Frans R. Spiering, Liesbeth M. C. Janssen, Ad van der Avoird, Wim J. van der Zande, and Gerrit C. Groenenboom
     J. Chem. Phys., 140, 204314 (2014)  [doi]  [pdf]  ©
233. Stripline ⁷⁵As NMR Study of Epitaxial III-V Semiconductor Al_0.5Ga_0.5As
     M. Goswami, P. J. Knijn, G. J. Bauhuis, J. W. G. Janssen, P. J. M. van Bentum, G. A. de Wijs, and A. P. M. Kentgens
     JOURNAL OF PHYSICAL CHEMISTRY C, 118, 13394 (2014)  [doi]
234. Predictions for water clusters from a first-principles two- and three-body force field
     Urszula Gora, Wojciech Cencek, Rafal Podeszwa, Ad van der Avoird, and Krzysztof Szalewicz
     J. Chem. Phys., 140, 194101 (2014)  [doi]
235. Anionogenic Mixed Valency in K_xBa_1-xO_2-δ
     Shivakumara Giriyapura, Baomin Zhang, Robert A. de Groot, Gilles A. de Wijs, Antonio Caretta, Paul H. M. van Loosdrecht, Winfried Kockelmann, Thomas T. M. Palstra, and Graeme R. Blake
     INORGANIC CHEMISTRY, 53, 496 (2014)  [doi]
236. Crystal structure and vibrational spectra of poly (trimethylene terephthalate) from periodic density functional theory calculations
     Daria Galimberti and Alberto Milani
     The Journal of Physical Chemistry B, 118, 1954 (2014)  [crossref]
237. Photodissociation of singlet oxygen in the UV region.
     Zahid Farooq, Dmitri Chestakov, Bin Yan, Gerrit C. Groenenboom, Wim J. van der Zande, and David H. Parker
     Phys. Chem. Chem. Phys., 16, 3305 (2014)  [doi]  [pdf]
238. Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes
     Jan Dommerholt, Olivia van Rooijen, Annika Borrmann, Célia Fonseca Guerra, F. Matthias Bickelhaupt, and Floris L. van Delft
     Nat. Commun., 5, 5378 (2014)  [doi]  [pdf]
239. Line strength of rovibrational and rotational transitions within the X ³Σ^- ground state of NH
     James S. A. Brooke, Peter F. Bernath, Colin M. Western, Marc C. van Hemert, and Gerrit C. Groenenboom
     J. Chem. Phys., 141, 054310 (2014)  [doi]  [pdf]  ©
240. Free Energy Calculations for Identifying Efficient Promoter Molecules of Binary sH Hydrogen Clathrates
     A. A. Atamas, M. V. Koudriachova, S. W. de Leeuw, and H. M. Cuppen
     J. Phys. Chem. C, 118, 22211 (2014)  [doi]
241. The electronic structure of organic-inorganic hybrid compounds: (NH4)(2)CuCl4, (CH3NH3)(2)CuCl4 and (C2H5NH3)(2)CuCl4
     P. Zolfaghari, G. A. de Wijs, and R. A. de Groot
     JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 295502 (2013)  [doi]
242. Excess manganese as the origin of the low-temperature anomaly in NiMnSb
     B. Zhang, J. A. Heuver, F. Wang, J. Baas, G. A. de Wijs, T. Fukuhara, T. T. M. Palstra, and R. A. de Groot
     PHYSICAL REVIEW B, 88, 014418 (2013)  [doi]
243. Astrochemistry and Astrobiology
     V. Wakelam, E. Herbst, and H.M. Cuppen
     in: Physical Chemistry in Action, chapter Astrochemistry: Synthesis and Modelling, I.W.M. Smith, C.S. Cockell, and S. Leach, editors (Springer London, 2013ISBN 9783642317293)
244. Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods
     F. Vasconcelos, G. A. de Wijs, R. W. A. Havenith, M. Marsman, and G. Kresse
     J. Chem. Phys., 139, 014109 (2013)  [doi]
245. Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods
     Filipe Vasconcelos, Gilles A. de Wijs, Remco W. A. Havenith, Martijn Marsman, and Georg Kresse
     JOURNAL OF CHEMICAL PHYSICS, 139, 014109 (2013)  [doi]
246. k center dot p subband structure of the LaAlO3/SrTiO3 interface
     L. W. van Heeringen, G. A. de Wijs, A. McCollam, J. C. Maan, and A. Fasolino
     PHYSICAL REVIEW B, 88, 205140 (2013)  [doi]
247. Role of Magnetism in Catalysis: RuO2 (110) Surface
     E. Torun, C. M. Fang, G. A. de Wijs, and R. A. de Groot
     JOURNAL OF PHYSICAL CHEMISTRY C, 117, 6353 (2013)  [doi]
248. Three-dimensional ab initio potential energy surface for H-CO(X ²A')
     Lei Song, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Phys. Chem. A, 117, 7571 (2013)  [doi]  [pdf]
249. Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
     M. Schnell, U. Erlekam, P. R. Bunker, G. von Helden, J.-U. Grabow, G. Meijer, and A. van der Avoird
     Phys. Chem. Chem. Phys., 15, 10207 (2013)  [doi]  [pdf]
250. Structure of the benzene dimer--governed by dynamics
     M. Schnell, U. Erlekam, P. R. Bunker, G. von Helden, J.-U. Grabow, G. Meijer, and A. van der Avoird
     Angew. Chem. Int. Ed., 52, 5180 (2013)  [doi]  [pdf]  [part II]
251. Die Struktur des Benzoldimers -- die Dynamik gewinnt
     M. Schnell, U. Erlekam, P. R. Bunker, G. von Helden, J.-U. Grabow, G. Meijer, and A. van der Avoird
     Angew. Chem. Int. Ed., 125, 5288 (2013)  [doi]  [part II]
252. Structure of the Benzene Dimer-Governed by Dynamics
     M. Schnell, U. Erlekam, P. R. Bunker, G. von Helden, J. Grabow, G. Meijer, and A. van der Avoird
     Angew. Chem., 52, 5180 (2013)  [doi]
253. The Stark effect in the benzene dimer
     M. Schnell, P. R. Bunker, G. von Helden, J.-U. Grabow, G. Meijer, and A. van der Avoird
     J. Phys. Chem. A, 117, 13775 (2013)  [doi]
254. First-Principles Study of Structural Prototypes for NaAlH₄ : Elevated Pressure Polymorph in Symmetry Fmm 2 Leads to a Single-Step Decomposition Pathway
     E. H. Majzoub, E. Hazrati, and G. A. de Wijs
     J. Phys. Chem. C, 117, 8864 (2013)  [doi]
255. First-Principles Study of Structural Prototypes for NaAlH4: Elevated Pressure Polymorph in Symmetry Fmm2 Leads to a Single-Step Decomposition Pathway
     E. H. Majzoub, E. Hazrati, and G. A. de Wijs
     JOURNAL OF PHYSICAL CHEMISTRY C, 117, 8864 (2013)  [doi]
256. Water maken bij 260 graden onder nul
     Harold Linnartz, Herma Cuppen, Thanja Lamberts, and Sergio Ioppolo
     Persbericht, Mei, 14 (2013)  [http://www.astronomie.nl/#!/actueel/nieuws/_detail/gli/water-maken-bij-260-graden-onder-nul]  [pdf]
257. Water formation at low temperatures by surface O₂ hydrogenation III: Monte Carlo simulation
     T. Lamberts, H. M. Cuppen, S. Ioppolo, and H. Linnartz
     Phys. Chem. Chem. Phys., 15, 8287 (2013)  [doi]  [adsabs]  [pdf]
258. Quantum reactive scattering of ultracold NH(X,³Σ^-) radicals in a magnetic trap
     Liesbeth M. C. Janssen, Ad van der Avoird, and Gerrit C. Groenenboom
     Phys. Rev. Lett., 110, 063201 (2013)  [doi]   [arXiv:1301.1931]  [pdf]  [Supplement]
259. IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6, 6
     Daria Galimberti, Claudio Quarti, Alberto Milani, Luigi Brambilla, Bartolomeo Civalleri, and Chiara Castiglioni
     Vibrational Spectroscopy, 66, 83 (2013)  [crossref]
260. Infrared intensities and charge mobility in hydrogen bonded complexes
     Daria Galimberti, Alberto Milani, and Chiara Castiglioni
     The Journal of chemical physics, 139, 074304 (2013)  [crossref]
261. Charge mobility in molecules: charge fluxes from second derivatives of the molecular dipole
     Daria Galimberti, Alberto Milani, and Chiara Castiglioni
     The Journal of chemical physics, 138, 164115 (2013)  [crossref]
262. The Kinetic Monte Carlo method as a way to solve the master equation for interstellar grain chemistry
     H. M. Cuppen, L. J. Karssemeijer, and T. Lamberts
     Chem. Rev., 113, 8840 (2013)  [doi]  [pdf]
263. Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N₂: A time-dependent density-functional-theory study
     Xi Chu and Gerrit C. Groenenboom
     Phys. Rev. A, 87, 013434 (2013)  [doi]  [pdf]
264. Monte Carlo Calculations of the Free Energy of Binary SII Hydrogen Clathrate Hydrates for Identifying Efficient Promoter Molecules
     A. A. Atamas, H. M. Cuppen, M. V. Koudriachova, and S. W. de Leeuw
     J. Phys. Chem. B, 117, 1155 (2013)  [doi]  [pdf]
265. Overtone vibrational spectroscopy in H₂-H₂O complexes: A combined high level theoretical ab initio, dynamical and experimental study
     M. P. Ziemkiewicz, C. Pluetzer, D. J. Nesbitt, Y. Scribano, A. Faure, and A. van der Avoird
     J. Chem. Phys., 137, 084301 (2012)  [crossref]
266. Switchable Fermi surface sheets in greigite
     B. Zhang, G. A. de Wijs, and R. A. de Groot
     PHYSICAL REVIEW B, 86, 020406 (2012)  [doi]
267. Phenylalanine 368 of multidrug resistance-associated protein 4 (MRP4/ABCC4) plays a crucial role in substrate-specific transport activity
     Hanneke G. M. Wittgen, Jeroen J. M. W. van den Heuvel, Elmar Krieger, Gijs Schaftenaar, Frans G. M. Russel, and Jan B. Koenderink
     BIOCHEMICAL PHARMACOLOGY, 84, 366 (2012)  [doi]
268. Intermolecular potential and rovibrational states of the H₂O-D₂ complex
     A. van der Avoird, Y. Scribano, A. Faure, M. J. Weida, J. R. Fair, and D. J. Nesbitt
     Chem. Phys., 399, 28 (2012)  [doi]
269. Triazole Fungicides Can Induce Cross-Resistance to Medical Triazoles in Aspergillus fumigatus
     Eveline Snelders, Simone M. T. Camps, Anna Karawajczyk, Gijs Schaftenaar, Gert H. J. Kema, Henrich A. van der Lee, Corne H. Klaassen, Willem J. G. Melchers, and Paul E. Verweij
     PLOS ONE, 7, e31801 (2012)  [doi]
270. Quantum mechanical polar surface area
     Gijs Schaftenaar and Jakob de Vlieg
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26, 311 (2012)  [doi]
271. Spectra of water dimer from a new ab initio potential with flexible monomers
     C. Leforestier, K. Szalewicz, and A. van der Avoird
     J. Chem. Phys., 137, 014305 (2012)  [doi]  [pdf]  ©
272. Quantum-state resolved bimolecular collisions of velocity-controlled OH with NO radicals
     Moritz Kirste, Xingan Wang, H. Christian Schewe, Gerard Meijer, Kopin Liu, Ad van der Avoird, Liesbeth M. C. Janssen, Koos B. Gubbels, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     Science, 338, 1060 (2012)  [doi]   [arXiv:1210.5947]  [pdf]  [Supplement]
273. Communication: Magnetic dipole transitions in the OH A ²Σ⁺ ← X ²Π system
     Moritz Kirste, Xingan Wang, Gerard Meijer, Koos B. Gubbels, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
     J. Chem. Phys., 137, 101102 (2012)  [doi]  [pdf]  [Supplement]  ©
274. Long-timescale simulations of diffusion in molecular solids
     L. J. Karssemeijer, A. Pedersen, H. Jónsson, and H. M. Cuppen
     Phys. Chem. Chem. Phys., 14, 10844 (2012)  [doi]  [pdf]
275. First-Principles Study of LiBH4 Nanoclusters and Their Hydrogen Storage Properties
     Ebrahim Hazrati, Geert Brocks, and Gilles A. de Wijs
     JOURNAL OF PHYSICAL CHEMISTRY C, 116, 18038 (2012)  [doi]
276. Scattering resonances in slow NH₃-He collisions
     Koos B. Gubbels, Sebastiaan Y. T. van de Meerakker, Gerrit C. Groenenboom, Gerard Meijer, and A. van der Avoird
     J. Chem. Phys., 136, 074301 (2012)  [doi]  [pdf]  ©
277. Resonances in rotationally inelastic scattering of OH(X²Π) with helium and neon
     Koos B. Gubbels, Qianli Ma, Millard Alexander, Paul Dagdigian, Dick Tanis, Gerrit C. Groenenboom, A. van der Avoird, and Sebastiaan Y. T. van de Meerakker
     J. Chem. Phys., 136, 144308 (2012)  [doi]  [pdf]  ©
278. Botsende moleculen
     Gerrit C. Groenenboom and Bas van de Meerakker
     Radio 1, Labyrint, VPRO, 20:00-21:00, november, 25 (2012)  [http://download.omroep.nl/portal/radiomanager/archive/radio1/2012/11/25/36667-radio_1_labyrint_radio_25_11_2012.mp3]  [mp3]
279. Efficient surface formation route of interstellar hydroxylamine through NO hydrogenation. II. The multilayer regime in interstellar relevant ices
     G. Fedoseev, S. Ioppolo, T. Lamberts, J. F. Zhen, H. M. Cuppen, and H. Linnartz
     J. Chem. Phys., 137, 054714 (2012)  [doi]  [adsabs]
280. Laboratory H₂O:CO₂ ice desorption: entrapment and its parameterization with an extended three-phase model
     E. C. Fayolle, K. I. Oberg, H. M. Cuppen, R. Visser, and H. Linnartz
     in: EAS Publications Series, volume 58 of EAS Publications Series, 327-331 (2012)  [doi]  [adsabs]  [pdf]
281. Enzyme-Specific Activation versus Leaving Group Ability
     Roseri J. A. C. de Beer, Berry Bogels, Gijs Schaftenaar, Barbara Zarzycka, Peter J. L. M. Quaedflieg, Floris L. van Delft, Sander B. Nabuurs, and Floris P. J. T. Rutjes
     CHEMBIOCHEM, 13, 1785 (2012)  [doi]
282. NO Ice Hydrogenation: A Solid Pathway to NH₂OH Formation in Space
     E. Congiu, G. Fedoseev, S. Ioppolo, F. Dulieu, H. Chaabouni, S. Baouche, J. L. Lemaire, C. Laffon, P. Parent, T. Lamberts, H. M. Cuppen, and H. Linnartz
     Astrophys. J. l, 750, L12 (2012)  [doi]  [adsabs]
283. Time-dependent density-functional-theory calculation of high-order harmonic generation of H₂
     Xi Chu and Gerrit C. Groenenboom
     Phys. Rev. A, 85, 053402 (2012)  [doi]  [pdf]
284. Vibration-rotation-tunneling levels of the water dimer from an ab initio potential surface with flexible monomers
     C. Leforestier, R. van Harrevelt, and A. van der Avoird
     J. Phys. Chem. A, 113, 12285 (2009)  [doi]

Constructed by the Theoretical & Computational Chemistry Literature Database
Search: pr:tc-imm

1. Lecture: Quantum Theoretical Chemistry
   Gerrit C. Groenenboom (Nijmegen, 2023)  [pdf]
2. Understanding intricate phenomena in molecular collisions: from quantum to classical theory
   Matthieu Besemer , Ph. D. thesis (Radboud University Nijmegen, 2022)  [https://repository.ubn.ru.nl/handle/2066/249133]  [pdf]
3. Collision-induced absorption by oxygen and nitrogen molecules
   Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018)  [http://hdl.handle.net/2066/190319]  [pdf]
4. Unraveling molecular collisions : experiments and theory
   Jolijn Onvlee , Ph. D. thesis (Radboud University Nijmegen, 2017)  [http://hdl.handle.net/2066/162588]  [pdf]
5. Hybrid and Organic Functional Materials: A First-Principles Study
   P. Zolfaghari , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)
6. Exploring polymorphism in molecular crystals with a computational approach: phase transitions and energy landscapes
   Joost A. van den Ende , Ph. D. thesis (Radboud University Nijmegen, 2016)  [https://repository.ubn.ru.nl/handle/2066/159290]  [pdf]
7. Ab initio study of inelastic collision processed for astronomical applications
   Lei Song , Ph. D. thesis (Radboud University Nijmegen, 2016)  [http://hdl.handle.net/2066/155534]  [pdf]
8. Treatise on Magnetocaloric MnFe(Si,P) Compounds: A First-principles Study
   P. Roy , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)
9. Probing the chemistry of molecular clouds and young stellar objects, combining models with observational and experimental data
   Eduardo Monfardini Penteado , Ph. D. thesis (Radboud University Nijmegen, 2016)  [https://repository.ubn.ru.nl/handle/2066/159265]  [pdf]
10. Probing scattering resonances in (ultra)cold inelastic NO-He collisions
    Jolijn Onvlee, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    J. Phys. Chem. A, 120, 4770 (2016)  [doi]  [pdf]
11. Electronic Structure Calculations of Bulk and Surfaces of Some Transition-Metal and f-Electron Compounds
    E. Torun , Ph. D. thesis (Radboud Universiteit Nijmegen, 2015)
12. Resolving rainbows with superimposed diffraction oscillations in NO + rare gas scattering: experiment and theory
    Jolijn Onvlee, Sjoerd N. Vogels, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    New J. Phys., 17, 055019 (2015)  [doi]  [pdf]  [Supplement]
13. Molecular mobility on interstellar ices, computational nanoscience on the galactic scale
    Leendertjan Karssemeijer , Ph. D. thesis (Radboud University Nijmegen, 2015)  [https://repository.ubn.ru.nl/handle/2066/140203]  [pdf]
14. Molecular collisions coming into focus
    Jolijn Onvlee, Sjoerd N. Vogels, Alexander von Zastrow, David H. Parker, and Sebastiaan Y. T. van de Meerakker
    Phys. Chem. Chem. Phys., 16, 15768 (2014)  [doi]  [pdf]
15. Heuristic and deterministic computational solutions for solid-state NMR and molecular spectroscopy
    Dennis L. A. G. Grimminck , Ph. D. thesis (Radboud University Nijmegen, 2013)  [pdf]
16. Three-dimensional potentials of the X²Π state of the OH-He complex
    Dick Tanis , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2012)  [pdf]
17. Cold collision dynamics of NH radicals
    Liesbeth M. C. Janssen , Ph. D. thesis (Radboud University Nijmegen, 2012)  [pdf]
18. The photodissociation of ClO
    Marloes A. van Beek , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
19. Photodissociation of OH⁺ and H₂O⁺
    Jolijn Onvlee , Masters thesis (Molecular and Laser Physics and Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
20. Photoinduced Dynamics in OH, H₂, and N₂O
    Mark P. J. van der Loo , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]  [pdf with hyperlinks]
21. A fluorescence spectrum of molecular oxygen
    H. Simeon Nieman (Radboud University Nijmegen, 2008)  [pdf]
22. The potential energy surfaces of Ga-HCN
    Vivike J. F. Lapoutre , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2008)  [pdf]
23. Spectroscopy and photodissociation of ClO
    Liesbeth M. C. Janssen (Radboud University Nijmegen, 2008)  [pdf]
24. Reduced dimensionality quantum reaction dynamics of OH + CH₄ → H₂O + CH₃
    Liesbeth M. C. Janssen (University of Oxford and Radboud University Nijmegen, 2008)  [pdf]
25. Theoretical study of open-shell van der Waals complexes
    Anna V. Fishchuk , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]
26. Nuclear motion of Van der Waals and hydrogen bonded systems
    G. W. M. Vissers , Ph. D. thesis (University of Nijmegen, 2005)  [pdf]
27. Lecture: Introduction to time-independent scattering theory
    Mark P. J. van der Loo and Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
28. Lecture: Quantum electrodynamics: one- and two-photon processes
    Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
29. Dynamics of open-shell van der Waals complexes
    W. B. Zeimen , Ph. D. thesis (University of Nijmegen, 2004)  [pdf]
30. Lecture: Introduction to time-independent scattering theory
    Gerrit C. Groenenboom (Nijmegen, 2004)  [pdf]
31. The original Renner-Teller effect
    Peter E. S. Wormer (University of Nijmegen, 2003)  [pdf]
32. Theory and calculations on the Herzberg states of the oxygen molecule
    M. C. G. N. van Vroonhoven , Ph. D. thesis (University of Nijmegen, 2003)  [pdf]
33. Lecture: Discrete variable representations
    Gerrit C. Groenenboom (Nijmegen, 2001)  [pdf]
34. Lecture: Angular momentum theory
    Gerrit C. Groenenboom (Nijmegen, 1999)  [pdf]
35. Quantum mechanical calculations on weakly interacting complexes
    T. G. A. Heijmen , Ph. D. thesis (University of Nijmegen, 1998)
36. Computational studies of dynamical processes in weakly interacting atom-molecule complexes
    G. C. M. van der Sanden , Ph. D. thesis (University of Nijmegen, 1996)
37. The vibrational-rotational-tunneling dynamics of Van der Waals and hydrogen bonded complexes
    E. H. T. Olthof , Ph. D. thesis (University of Nijmegen, 1996)
38. Quasiclassical and semiclassical calculations on reactions with oriented molecules
    A. J. H. M. Meijer , Ph. D. thesis (University of Nijmegen, 1996)  [pdf]
39. Inleiding verstrooiingstheorie
    J. G. Snijders (Groningen, 1995)  [pdf]
40. The calculation of correlated frequency dependent polarizabilities and Van der Waals coefficients
    H. Hettema , Ph. D. thesis (University of Nijmegen, 1993)
41. Lecture: Sparse matrices in quantum chemistry
    Gerrit C. Groenenboom and Guillaume S. F. Dhont (Nijmegen, 1993)  [https://www.theochem.ru.nl/cgi-bin/dbase/search.cgi?groenenboom:93a]  [pdf]
42. Quantum mechanical treatment of nonrigid molecules and Van der Waals complexes
    J. W. I. van Bladel , Ph. D. thesis (University of Nijmegen, 1992)  [pdf]
43. Dynamics of (ionic) molecular crystals and adsorbed layers
    W. B. J. M. Janssen , Ph. D. thesis (University of Nijmegen, 1992)
44. NWO report on the application of the discrete variable representation to the S-matrix version of the kohn variational principle for quantum reactive scattering calculations
    Gerrit C. Groenenboom (Nijmegen, 1992)  [pdf]
45. Lecture: Molecular rotations and vibrations
    Ad van der Avoird (Nijmegen, 1991)  [pdf]
46. Dynamics of molecular crystals and adsorbed molecular layers
    T. H. M. van den Berg , Ph. D. thesis (University of Nijmegen, 1991)
47. Lecture: Moleculaire Quantummechanica
    Paul E. S. Wormer and Ad van der Avoird (Nijmegen, 1990)  [pdf]
48. A study of the effects of intramolecular correlation on intermolecular interactions
    W. Rijks , Ph. D. thesis (University of Nijmegen, 1989)
49. Theoretical approach to the optical, thermodynamic and magnetic properties of solid nitrogen and solid oxygen
    A. P. J. Jansen , Ph. D. thesis (University of Nijmegen, 1987)
50. Rotation-Vibration States and Spectra of Molecular Dimers with Large Internal Motions
    G. Brocks , Ph. D. thesis (University of Nijmegen, 1987)
51. Electron correlation and long range dispersion interactions in Van der Waals dimers
    F. Visser , Ph. D. thesis (University of Nijmegen, 1985)
52. Cluster embedding and pseudopotentials in the Hartree-Fock-Slater-LCAO method
    W. Ravenek , Ph. D. thesis (University of Nijmegen, 1984)
53. Magnetic spectra of the dimer O₂ Ar
    J. Mettes , Ph. D. thesis (University of Nijmegen, 1984)
54. Ab initio calculations of intermolecular forces and related properties
    R. M. Berns , Ph. D. thesis (University of Nijmegen, 1981)
55. Hartree-Fock-Slater studies of bonding to transition metals: surfaces and complexes, chemisorption of acetylene
    P. J. M. Geurts , Ph. D. thesis (University of Nijmegen, 1980)
56. Ab initio calculations of molecular multipoles, polarizabilities and Van der Waals interactions
    F. Mulder , Ph. D. thesis (KU Nijmegen, 1978)
57. Molecular orbital studies of chemisorption. Hydrogen on nickel surfaces
    D. J. M. Fassaert , Ph. D. thesis (KU Nijmegen, Nijmegen, 1976)
58. Intermolecular forces and the group theory of many-body systems
    P. E. S. Wormer , Ph. D. thesis (University of Nijmegen, 1975)  [pdf]  [part II]
59. Identiteit
    A. van der Avoird (University of Nijmegen, 1973)  [pdf]