Institute for Molecules and Materials, Radboud University Nijmegen

Group meeting: Gerrit C. Groenenboom, Tuesday 13-Jun-23, 11:00am, HG00.506

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 HG03.041, 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. 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]  ©
3. 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]  [pdf]  [Supplement]
4. 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]
5. 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]
6. 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]
7. Lecture: Quantum Theoretical Chemistry
   Gerrit C. Groenenboom (Nijmegen, 2023)  [pdf]
8. Simulation of solid-state phase transition in DL-methionine
   S. Ghasemlou, B. Ensing, and H. Cuppen
   CrystEngComm, YY, XX (2023)  [doi]
9. 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]
10. 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]
11. 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]
12. 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]
13. 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]  ©
14. 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]
15. 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]  ©
16. 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]
17. 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]  ©
18. 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]
19. 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)   [arXiv:2108.02511]  [pdf]
20. 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]
21. 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]
22. 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]
23. Ammonia dimer: extremely fluxional but still hydrogen bonded
    Aling Jing, Krzysztof Szalewicz, and Ad van der Avoird
    Nat. Commun., 13, 1470 (2022)  [doi]  [pdf]
24. 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]
25. 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]  ©
26. Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
    Daria Ruth Galimberti
    J. Chem. Theory Comput., 18, 6217–6230 (2022)  [doi]
27. 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]
28. 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]
29. 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]
30. 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]
31. 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]
32. 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]
33. 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]
34. 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]
35. 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]
36. 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]
37. 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]
38. 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]
39. 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]
40. 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]  ©
41. 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]
42. 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]
43. 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]
44. 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]
45. 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]
46. 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]
47. 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]
48. 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]
49. 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]
50. 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]
51. 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]
52. 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]
53. 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]
54. 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]
55. 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]
56. 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]
57. 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]
58. 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]
59. 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]
60. 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]
61. 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]
62. 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]
63. 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]  ©
64. Ab initio potential energy surface and microwave spectrum of the NH₃−N₂ van der Waals complex
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65. Molecular square dancing in CO-CO collisions
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66. On the mechanism of solid-state phase transitions in molecular crystals - the role of cooperative motion in (quasi)racemic linear amino acids
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67. Formation of COMs through CO hydrogenation on interstellar grains
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68. Experimental and theoretical investigation of resonances in low-Energy NO-H₂ collisions
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69. Infrared Resonant Vibrationally Induced Restructuring of Amorphous Solid Water
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70. Wrapping Up Hydrophobic Hydration: Locality Matters
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71. The contribution of surfaces to the Raman spectrum of snow
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72. Potential energy surface and bound states for the H₂O-HF complex
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73. Photo-excitation of long-lived transient intermediates in ultracold reactions
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74. Microwave shielding with far-from-circular polarization
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75. A non-energetic mechanism for glycine formation in the interstellar medium
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76. Controlling the nature of a charged impurity in a bath of Feshbach dimers
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77. Imaging the onset of the resonance regime in low-energy NO-He collisions
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78. Rotational-vibrational resonance states
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79. Suppressed and enhanced tunneling ionization of transition-metal atoms and cations: A time-dependent density-funcional-theory study on nickel
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80. State-to-state scattering of highly vibrationally excited NO at broadly tunable energies: Collision dynamics in a new realm
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81. Imaging inelastic scattering of CO with Argon: polarization dependent differential cross sections
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82. Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface
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83. Near dissociation states for He-H⁺₂ on MRCI and FCI potential energy surfaces
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84. Lichtabsorptie door botsende O₂-moleculen
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85. Microwave shielding of ultracold polar molecules with imperfectly circular polarization
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86. Update of the HITRAN collision-induced absorption section
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87. Direct observation of product-pair correlations in rotationally inelastic collisions of ND₃ with D₂
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88. 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
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89. Theory and simulation of spectral line broadening by exoplanetary atmospheric haze
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90. Robust thermoelastic microactuator based on an organic molecular crystal
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91. Molecular hydrophobicity at a macroscopically hydrophilic surface
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92. The rich solid-state phase behavior of L-Phenylalanine: disappearing polymorphs and high temperature forms
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93. DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
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94. Photoinduced two-body loss of ultracold molecules
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95. Six-dimensional potential energy surface for NaK-NaK collisions: Gaussian Process representation with correct asymptotic form
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96. Quasiclassical method for calculating the density of states of ultracold collision complexes
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97. Preactive Site in Ziegler-Natta Catalysts
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98. The water-carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting intermolecular mode
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99. Differential cross sections for State-to-State collisions of NO(v = 10) in near-copropagating beams
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100. Scattering resonances in bimolecular collisions between NO radicals and H₂ challenge the theoretical gold standard
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101. Cold collisions in a molecular synchrotron
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102. Quantum effects in small molecular systems; Concluding remarks
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103. Ab initio potential and rotational spectra of the CO-N₂ complex
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104. The Rich Solid-State Phase Behavior of DL-Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions
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105. Inhibition of the vapour-mediated phase transition of the high temperature form of pyrazinamide
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106. Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface
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107. THz Generation and Detection by Fluorenone Based Organic Crystals
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108. What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy
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109. 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
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110. Energy dependent parity-pair behavior in NO + He collisions
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111. Characterization of methanol as a magnetic field tracer in star-forming regions
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112. Erratum: “Hyperfine interactions and internal rotation in methanol” [J. Chem. Phys. 145, 244301 (2016)]
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113. O₂-O₂ and O₂-N₂ collision-induced absorption mechanisms unravelled
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114. Microwave shielding of ultracold polar molecules
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115. Near-threshold bound states of the dipole-dipole interaction
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116. Collision-induced absorption by oxygen and nitrogen molecules
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117. Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules
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118. Imaging the inelastic scattering of vibrationally excited NO (v = 1) with Ar
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119. Interaction of H₂O with CO: potential energy surface, bound states and scattering calculations
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120. Observation of correlated excitations in bimolecular collisions
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121. Correlated energy transfer in rotationally and spin-orbit inelastic collisions of NO(X,²Π_1/2,j=1/2 f) with O₂(³Σ_g^-)
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122. Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water
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123. Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K
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124. 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
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125. QSAR-based molecular signatures of prenylated (iso)flavonoids underlying antimicrobial potency against and membrane-disruption in Gram positive and Gram negative bacteria
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126. Near infrared overtone (v _OH = 2← 0) spectroscopy of Ne-H₂O clusters
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127. Nuclear spin/parity dependent spectroscopy and predissociation in v _OH = 2← 0 overtone excited Ne-H₂O clusters; theory and experiment
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128. Theoretical models of Rashba spin splitting in asymmetric SrTiO₃-based heterostructures
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129. Rotational spectroscopy of the NH₃-H₂ molecular complex
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130. Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
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131. Molden 2.0: quantum chemistry meets proteins
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132. 2D H-Bond Network as the Topmost Skin to the Air-Water Interface
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133. Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species
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134. The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds
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135. Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes
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136. Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances
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137. Potential energy and dipole moment surfaces of the triplet states of the O₂(X³Σ_g^-)-O₂(X³Σ_g^-,a¹Δ_g,b¹Σ_g⁺) complex
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138. Line-shape theory of the X³Σ_g^-→ a¹Δ_g,b¹Σ_g⁺ transitions in O₂-O₂ collision-induced absorption
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139. Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles
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140. The HITRAN2016 Molecular Spectroscopic Database
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141. State-to-state differential cross sections for inelastic collisions of NO radicals with para-H₂ and ortho-D₂
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142. Combining static and dynamical approaches for infrared spectra calculations of gas phase molecules and clusters
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143. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF (CF3) OCF2CH3) liquid as a test case
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144. Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
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145. Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites
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146. Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cell
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147. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
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148. Imaging diffraction oscillations for inelastic collisions of NO radicals with He and D₂
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149. Grain Surface Models and Data for Astrochemistry
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150. Surface astrochemistry: a computational chemistry perspective
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151. Tunneling ionization of the ⁴F and ⁶D states of vanadium: Exchange blockade
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152. S Structural basis for non-genuine phenolic acceptor substrate specificity of Streptomyces roseochromogenes prenyltransferase CIoQ from the ABBA/PT-barrel superfamily
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153. Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
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154. Understanding the single-crystal-to-single-crystal solid-state phase transition of DL-methionine
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155. Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
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156. Report on the sixth blind test of organic crystal structure prediction methods
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157. Probing scattering resonances in (ultra)cold inelastic NO-He collisions
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158. Imaging quantum stereodynamics through Fraunhofer scattering of NO radicals with rare gas atoms
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159. Hyperfine interactions and internal rotation in methanol
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160. Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
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161. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules
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162. A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP₂
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163. Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study
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164. q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
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165. Time-dependent density-functional-theory study of the suppressed tunneling ionization of vanadium
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166. Contributions of inner valence molecular orbitals and multiphoton resonances to high-order-harmonic generation of N₂: A time-dependent density-functional-theory study
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167. Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
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168. Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
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169. Imaging resonances in low-energy NO-He inelastic collisions
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170. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
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171. Rotationally inelastic scattering of quantum-state selected ND₃ with Ar
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172. Rotationally inelastic scattering of ND₃ with H₂ as a probe of the intermolecular potential energy surface
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173. Rotational study of the CH₄-CO complex: millimeter-wave measurements and ab initio calculations
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174. Rotational study of the NH₃-CO complex: millimeter-wave measurements and ab initio calculations
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175. Direct extraction of alignment moments from inelastic scattering images
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176. Inelastic Scattering of CO with He: polarization dependent differential state-to-state cross sections
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177. Quantum calculation of inelastic CO collisions with H. III. Rate coefficients for Ro-vibrational transitions
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178. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
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179. Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study
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180. Simulating rotationally inelastic collisions using a Direct Simulation Monte Carlo method
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181. Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment
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182. Spectroscopic constraints on CH₃OH formation: CO mixed with CH₃OH ices towards young stellar objects
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183. Long-timescale simulations of H₂O admolecule diffusion on Ice Ih(0001) surfaces
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184. Resolving rainbows with superimposed diffraction oscillations in NO + rare gas scattering: experiment and theory
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185. Resonances in rotationally inelastic scattering of NH₃ and ND₃ with H₂
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186. Scattering of NH₃ and ND₃ with rare gas atoms at low collision energy
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187. Geometric, electronic, and magnetic structure of Fe_xO_y⁺ clusters
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188. CO Diffusion into Amorphous H₂O Ices
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189. Thermal H/D exchange in polar ice - deuteron scrambling in space
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190. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H₂-H₂
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191. Quantum mechanical calculation of the collision-induced absorption spectra of N₂-N₂ with anisotropic interactions
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192. Evaluation of all-atom force fields for anthracene crystal growth
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193. Polymorphism of even nylons revisited through periodic quantum chemical calculations
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194. Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions
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195. Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study
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196. Quantum dynamical resonances in low-energy CO(j=0) + He inelastic collisions
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197. The elusive S₂ State, the S₁/S₂ splitting, and the excimer states of the benzene dimer
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198. A method distinguishing between guest molecules that can form sI, sII, and sH hydrogen clathrates
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199. State-resolved diffraction oscillations imaged for inelastic collisions of NO radicals with He, Ne and Ar
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200. High-resolution imaging of velocity-controlled molecular collisions using counterpropagating beams
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201. Comment on Communication: ``Benzene dimer--The free energy landscape'' [J. Chem. Phys. 139, 201102 (2013)]
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202. Dynamics of the α and β Polymorphs of DL-Norleucine at Different Temperatures: Sliding to a Partial Phase Transition
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203. State-to-state resolved differential cross sections for rotationally inelastic scattering of ND₃ with He
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204. Collision dynamics of symmetric top molecules: A comparison of the rotationally inelastic scattering of CD₃ and ND₃ with He
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205. Phonons and electron-phonon coupling in graphene-h-BN heterostructures
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206. Upper limits to interstellar NH⁺ and para-NH₂^- abundances. Herschel-HIFI observations towards Sgr B2 (M) and G10.6-0.4 (W31C)
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207. Modelling the chemical evolution of molecular clouds as a function of metallicity
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208. Molecular reordering processes on ice (0001) surfaces from long timescale simulations
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209. Polymorphism of poly (butylene terephthalate) investigated by means of periodic density functional theory calculations
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210. The interaction of OH(X²Π) with H₂: Ab initio potential energy surfaces and bound states
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211. Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol
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212. Potential energy surface and bound states of the NH₃-Ar and ND₃-Ar complexes
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213. The Formation of Ice Mantles on Interstellar Grains Revisited - the effect of exothermicity -
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214. Relevance of the H₂ + O reaction pathway for the surface formation of interstellar water. Combined experimental and modeling study
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215. Dynamics of CO in Amorphous Water-ice Environments
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216. Interactions of adsorbed CO₂ on water ice at low temperatures
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217. Diffusion-desorption ratio of adsorbed CO and CO₂ on water ice
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218. A renormalized potential-following propagation algorithm for solving the coupled-channels equations
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219. Cold magnetically trapped ²D_g scandium atoms. II. Scattering dynamics
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220. Cold magnetically trapped ²D_g scandium atoms. I. Interaction potential
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221. Quantum confinement and band offsets in amorphous silicon quantum wells
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223. Carbon Support Effects on the Hydrogen Storage Properties of LiBH₄ Nanoparticles: A First-Principles Study
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224. A theoretical and experimental study of pressure broadening of the oxygen A-band by helium
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225. Stripline ⁷⁵As NMR Study of Epitaxial III-V Semiconductor Al_0.5Ga_0.5As
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227. 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]
228. 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]
229. 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]
230. 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]
231. 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]  ©
232. 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]
233. 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]
234. 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]
235. 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)
236. 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]
237. 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]
238. 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]
239. 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]
240. 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]
241. 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]
242. 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]
243. 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]
244. 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]
245. 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]
246. 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]
247. 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]
248. 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]
249. 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]
250. 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]
251. 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]
252. 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]
253. 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]
254. 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]
255. 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]
256. 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]
257. 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]
258. Switchable Fermi surface sheets in greigite
     B. Zhang, G. A. de Wijs, and R. A. de Groot
     PHYSICAL REVIEW B, 86, 020406 (2012)  [doi]
259. 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]
260. 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]
261. 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]
262. Quantum mechanical polar surface area
     Gijs Schaftenaar and Jakob de Vlieg
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26, 311 (2012)  [doi]
263. 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]  ©
264. 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]
265. 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]  ©
266. 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]
267. 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]
268. 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]  ©
269. 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]  ©
270. 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]
271. 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]
272. 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]
273. 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]
274. 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]
275. 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]
276. 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]