Institute for Molecules and Materials, Radboud University Nijmegen

Upcoming

Mon	25-Nov-2024	10:00	Radboud University Nijmegen	registration	NQMP community day - CANCELED
Wed	04-Dec-2024	14:30	Aula	Marijn Man	PhD thesis defense
Tue+Wed	21-Jan-2025		Veldhoven	NWO physics

News

Nov 5	2024	Nature Communications, hydrogen bonding in H2S dimer
Oct 29	2024	PhD graduation Taha Selim
Oct 15	2024	Tijs Karman KNAW Early Career Award
Oct 10	2024	Etienne Walraven in final 3 of KNCV, Avond van de chemie, Spotlight prijs 2024
Jul 4	2024	Nature Astronomy, Detection dangling OH ice feature with JWST
Jun 3	2024	Nature, Observation of Bose-Einstein condensation of dipolar molecules (IMM News)
May 16	2024	Nature Physics, Ultracold chemistry as a testbed for few-body physics
May 3	2024	Physical Review Letters, Scheme for deterministic loading of laser-cooled molecules into optical tweezers (IMM news) (C2W) (C2W International)
Sep 22	2023	Kim Steenbakkers wins Rao Prize at International Symposium on Molecular Spectroscopy
Sep 4	2023	Nature Phys. Collisionally stable gas of bosonic dipolar ground-state molecules (IMM news)
Jun 8	2023	Science, Cs@InSb (IMM news)
Apr 14	2023	Science, H2+He*/Ne*→ H2+(v,j)+He/Ne
Mar 9	2023	Science, NO-ND3
Mar 6	2023	Dr. Tijs Karman awarded a NWO-M Grant, molecular interactions and quantum simulation
Feb 1	2023	Nature, Field-linked resonances of polar molecules
Jan 23	2023	Nature Astronomy, An Ice Age JWST inventory of dense molecular cloud ices

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

The group (Apr 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. Scheme for Deterministic Loading of Laser-Cooled Molecules into Optical Tweezers
   Etienne F. Walraven, Michael R. Tarbutt, and Tijs Karman
   Phys. Rev. Lett., 132, 183401 (2024)  [doi]  [pdf]
2. Rotational-state dependence of interactions between polar molecules
   Etienne F. Walraven and Tijs Karman
   Phys. Rev. A, 109, 043310 (2024)  [doi]  [pdf]
3. Digging into the friction reduction mechanism of organic friction modifiers on steel surfaces: Chains packing vs. molecule–metal interactions
   N. S. Villa, L. Bonoldi, G. Assanelli, M. Notari, A. Lucotti, M. Tommasini, H. M. Cuppen, and D. R. Galimberti
   Trib. Int., 195, 109649 (2024)  [doi]
4. Digging into the friction reduction mechanism of organic friction modifiers on steel surfaces: Chains packing vs. molecule-metal interactions
   Nicolo S. Villa, Luicia Bonoldii, Giulio Assanelli, Marcello Notari, Andrea Lucotti, Matteo Tommasini, Herma M. Cuppen, and Daria R. Galimberti
   Tribology International, , 109649 (2024)  [doi]
5. Leak-out spectroscopy as alternative method to rare-gas 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
   Phys. Chem. Chem. Phys., 26, 2692 (2024)  [doi]  [pdf]  [Supplement]
6. Detection of the elusive dangling OH ice features at 2.7 μm in Chamaeleon I with JWST NIRCam
   J. A. Noble, H. J. Fraser, Z. L. Smith, E. Dartois, A. C. A. Boogert, H. M. Cuppen, H. J. Dickinson, F. Dulieu, E. Egami, J. Erkal, B. M. Giuliano, B. Husquinet, T. Lamberts, B. Maté, M. K. Mcclure, M. E. Palumbo, T. Shimonishi, F. Sun, J. B. Bergner, W. A. Brown, P. Caselli, E. Congiu, M. N. Drozdovskaya, V. J. Herrero, S. Ioppolo, I. Jimenez-serra, H. Linnartz, G. J. Melnick, B. A. Mcguire, K. I. Oberg, G. Perotti, D. Qasim, W. R. M. Rocha, and R. G. Urso
   Nature Astron., , (2024)  [doi]
7. Detection of the elusive dangling OH ice features at 2.7 μm in Chamaeleon I with JWST NIRCam
   J. A. Noble, H. J. Fraser, Z. L. Smith, E. Dartois, A. C. A. Boogert, H. M. Cuppen, H. J. Dickinson, F. Dulieu, E. Egami, J. Erkal, B. M. Giuliano, B. Husquinet, T. Lamberts, B. Maté, M. K. Mcclure, M. E. Palumbo, T. Shimonishi, F. Sun, J. B. Bergner, W. A. Brown, P. Caselli, E. Congiu, M. N. Drozdovskaya, V. J. Herrero, S. Ioppolo, I. Jimenez-serra, H. Linnartz, G. J. Melnick, B. A. Mcguire, K. I. Oberg, G. Perotti, D. Qasim, W. R. M. Rocha, and R. G. Urso
   Nature Astro., , (2024)  [doi]
8. Vibrational energy transfer in ammonia-helium collisions
   Jérôme Loreau and Ad van der Avoird
   Faraday Discuss., 251, 249 (2024)  [doi]
9. Ultracold chemistry as a testbed for few-body physics
   Tijs Karman, Michał Tomza, and Jesús Pérez-Rios
   Nature Phys., 20, 722 (2024)  [crossref]
10. Hydrogen bonding in the H₂S dimer: New insights from experiment and theory
    S. Jäger, J. Khatri, P. Meyer, S. Henkel, G. Schwaab, A. Nandi, P. Pandey, K. R. Barlow, M. A. Perkins, G. S. Tschumper, J. M. Bowman, A. van der Avoird, and M. Havenith
    Nature Commun., 15, 9540 (2024)  [doi]  [pdf]
11. Identifying and controlling the order parameter for ultrafast photoinduced phase transitions in thermosalient materials
    Saba Ghasemlou, Xinyue Li, Daria R. Galimberti, Timur Nikitin, Rui Fausto, Jialiang Xu, Steven Holleman, Theo Rasing, and Herma M. Cuppen
    Proceedings of the National Academy of Sciences, 121, e2408366121 (2024)  [doi]
12. Mechanism of Phase Transition in DL-Methionine: Determining Cooperative and Molecule-by-Molecule Transformations
    S. Ghasemlou and H. M. Cuppen
    ACS Omega, 9, 3229 (2024)  [doi]
13. Unveiling Low THz Dynamics of Liquid Crystals: Identification of Intermolecular Interaction among Intramolecular Modes
    Patrick Friebel, Daria Ruth Galimberti, Matteo Savoini, and Laura Cattaneo
    The Journal of Physical Chemistry B, 128, 596 (2024)  [doi]
14. Gas-phase, conformer-specific infrared spectra of 3-chlorophenol and 3-fluorophenol
    Olga A. Duda, Gerrit C. Groenenboom, Daniel A. Horke, and Joost M. Bakker
    Phys. Chem. Chem. Phys., submitted, x (2024)   [openurl]
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., 683, A40 (2024)  [doi]  [pdf]
16. Perspective on the photochromic and photoconductive properties of Rare-Earth Oxyhydride thin films
    Bernard Dam, Fahimeh Nafezarefi, Diana Chaykina, Giorgio Colombi, Ziying Wu, Stephan W.H. Eijt, Shrestha Banerjee, Gilles de Wijs, and Arno Kentgens
    Solar Energy Materials and Solar Cells, 273, 112921 (2024)  [doi]  [https://www.sciencedirect.com/science/article/pii/S0927024824002332]
17. Data availability and requirements relevant for the Ariel space mission and other exoplanet atmosphere applications
    Katy L Chubb, Séverine Robert, Clara Sousa-Silva, Sergei N Yurchenko, Nicole F Allard, Vincent Boudon, Jeanna Buldyreva, Benjamin Bultel, Athena Coustenis, Aleksandra Foltynowicz, Iouli E Gordon, Robert J Hargreaves, Christiane Helling, Christian Hill, Helgi Rafn Hrodmarsson, Tijs Karman, Helena Lecoq-Molinos, Alessandra Migliorini, Michaël Rey, Cyril Richard, Ibrahim Sadiek, Frédéric Schmidt, Andrei Sokolov, Stefania Stefani, Jonathan Tennyson, Olivia Venot, Sam O M Wright, Rosa Arenales-Lope, Joanna K Barstow, Andrea Bocchieri, Nathalie Carrasco, Dwaipayan Dubey, Oleg Egorov, Antonio García Muñoz, Ehsan (Sam) Gharib-Nezhad, Leonardos Gkouvelis, Fabian Grübel, Patrick Gerard Joseph Irwin, Antonín Knížek, David A Lewis, Matt G Lodge, Sushuang Ma, Zita Martins, Karan Molaverdikhani, Giuseppe Morello, Andrei Nikitin, Emilie Panek, Miriam Rengel, Giovanna Rinaldi, Jack W Skinner, Giovanna Tinetti, Tim A van Kempen, Jingxuan Yang, and Tiziano Zingales
    RAS Techniques and Instruments, , rzae039 (2024)  [doi]   [arXiv:https://academic.oup.com/rasti/advance-article-pdf/doi/10.1093/rasti/rzae039/59204679/rzae039.pdf]
18. Observation of Bose-Einstein Condensation of Dipolar Molecules
    Niccolò Bigagli, Weijun Yuan, Siwei Zhang, Boris Bulatovic, Tijs Karman, Ian Stevenson, and Sebastian Will
    Nature, 631, 289 (2024)  [doi]  [pdf]
19. 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]
20. 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]
21. 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]  [data]  [pdf]  ©
22. 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]
23. 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]  ©
24. Resonant infrared irradiation of CO and CH3OH interstellar ices
    J. C. Santos, K. Chuang, J. G. M. Schrauwen, A. Traspas muiña, J. Zhang, H. M. Cuppen, B. Redlich, H. Linnartz, and S. Ioppolo
    Astron. Astrophys., 672, A112 (2023)  [doi]
25. Spectrum of Feshbach Resonances in Na Li+ Na Collisions
    Juliana J Park, Hyungmok Son, Yu-Kun Lu, Tijs Karman, Marcin Gronowski, Michał Tomza, Alan O Jamison, and Wolfgang Ketterle
    Phys. Rev. X, 13, 031018 (2023)  [crossref]
26. 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, 7, 431 (2023)  [doi]
27. 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]
28. Revealing the Unique Role of Water in the Formation of Benzothiazoles: an Experimental and Computational Study
    Dipanshu Kumar, Peter F. Kuijken, Tjerk van de Poel, Kevin Neumann, and Daria Ruth Galimberti
    Chemistry – A European Journal, n/a, e202302596 (2023)  [doi]
29. Resonances in Non-universal Dipolar Collisions
    Tijs Karman
    J. Phys. Chem. A, 127, 2194 (2023)  [doi]   [arXiv:2212.03065]
30. Ab initio calculation of the spectrum of Feshbach resonances in NaLi+Na collisions
    Tijs Karman, Marcin Gronowski, Michał Tomza, Juliana J. Park, Hyungmok Son, Yu-Kun Lu, Alan O. Jamison, and Wolfgang Ketterle
    Phys. Rev. A, 108, 023309 (2023)  [doi]  [https://link.aps.org/doi/10.1103/PhysRevA.108.023309]
31. Unveiling the Antifouling Potential of Stabilized Poly(phosphorus ylides)
    Dimitrios Karagrigoriou, Bela B. Berking, Qi Wang, Dulce M. Sánchez-Cerrillo, Daria R. Galimberti, Daniela A. Wilson, and Kevin Neumann
    ACS Macro Letters, 12, 1608 (2023)  [doi]
32. Lecture: Quantum Theoretical Chemistry
    Gerrit C. Groenenboom (Nijmegen, 2023)  [pdf]
33. Simulation of solid-state phase transition in DL-methionine
    S. Ghasemlou, B. Ensing, and H. M. Cuppen
    CrystEngComm, 25, 3618 (2023)  [doi]
34. 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]
35. 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)
36. Intermolecular covalent interactions: nature and directionality
    Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, and F. Matthias Bickelhaupt
    Chem. - A European J., 29, (2023)  [doi]
37. 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]
38. 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., 19, 1579 (2023)  [doi]
39. 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]
40. Parameterized model to approximate theoretical collision-induced absorption band shapes for O2-O2 and O2-N2
    Erin M Adkins, Tijs Karman, Alain Campargue, Didier Mondelain, and Joseph T Hodges
    J. Quant. Spectrosc. Radiat. Transfer, 310, 108732 (2023)   [openurl]
41. 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]
42. 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]
43. 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]  ©
44. 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]
45. 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]  ©
46. 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]
47. 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]  ©
48. 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]
49. 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]
50. 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]
51. 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]
52. Resonant and first-order dipolar interactions between ultracold ¹Σ molecules in static and microwave electric fields
    Tijs Karman, Zoe Z. Yan, and Martin Zwierlein
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53. Koude moleculen met microgolven beschermd
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54. Ammonia dimer: extremely fluxional but still hydrogen bonded
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55. Infrared free-electron laser irradiation of carbon dioxide ice
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56. Methoxymethanol formation starting from CO hydrogenation
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57. The He-H₃⁺ complex: I. Vibration-rotation-tunneling states and transition probabilities
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58. Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
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59. Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions
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60. Mapping partial wave dynamics of low-energy NO-He rotational de-excitation collisions
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61. Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation
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62. IRFEL Selective Irradiation of Amorphous Solid Water: from Dangling to Bulk Modes
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63. Energy, metastability, and optical properties of anion-disordered RO_xH_3-2x (R = Y, La) oxyhydrides: A computational study
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64. Many-electron dynamics in high-order harmonic generation of niobium: a time-dependent density-functional-theory study
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65. Aliovalent Calcium Doping of Yttrium Oxyhydride Thin Films and Implications for Photochromism
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66. Glory scattering in deeply inelastic molecular collisions
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67. Memorial viewpoint for Joop van Lenthe
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68. Para-ortho hydrogen conversion: solving a 90-year old mystery
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69. Laser ionisation detection of O(³P_j) atoms in the VUV; application to photodissociation of O₂
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70. Rotational spectroscopy and bound state calculations of deuterated NH₃−H₂ van der Waals complexes
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71. Quantifying the interplay between fine structure and geometry of an individual molecule on a surface
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72. Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions
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73. Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies
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74. Magnetic anisotropy of individually addressed spin states
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75. Revealing the nature of quantum resonances by probing elastic and reactive scattering in cold collisions
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76. Resonant and first-order dipolar interactions between ultracold 1Sigma molecules in static and microwave electric fields
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77. Ab initio study of the O₃-N₂ complex: potential energy surface and rovibrational states
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78. A non-energetic mechanism for glycine formation in the interstellar medium
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79. Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites
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80. Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites
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81. Quantification of the Role of Chemical Desorption in Molecular Clouds
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82. Molecular dynamics simulations of energy dissipation on amorphous solid water: testing the validity of equipartition
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83. Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition
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84. Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current
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85. Lossy quantum defect theory of ultracold molecular collisions
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86. Intermolecular dynamics of NH₃-Rg complexes in the ν₂ umbrella region of NH₃ investigated by rovibrational laser jet-cooled spectroscopy and ab initio calculations
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87. Collisions of ultracold molecules in bright and dark optical dipole traps
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88. Lithiation of the Fe₂P-based magnetocaloric materials: A first-principles study
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89. Chapter 1 - Computational screening of the magnetocaloric materials
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90. Vibrational spectroscopy of H₂He⁺ and D₂He⁺
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91. Observation of microwave shielding of ultracold molecules
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92. Collision induced spin-orbit relaxation of highly vibrationally excited NO near 1 K
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93. Resonant dipolar collisions of ultracold molecules induced by microwave dressing
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94. Quantum spin systems versus Schrödinger operators: A case study in spontaneous symmetry breaking
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95. 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
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96. Correlations in rotational energy transfer for NO-D₂ inelastic collisions
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97. Ab initio potential energy surface and microwave spectrum of the NH₃−N₂ van der Waals complex
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98. Molecular square dancing in CO-CO collisions
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99. 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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100. Formation of COMs through CO hydrogenation on interstellar grains
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101. Experimental and theoretical investigation of resonances in low-Energy NO-H₂ collisions
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102. Infrared Resonant Vibrationally Induced Restructuring of Amorphous Solid Water
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103. Wrapping Up Hydrophobic Hydration: Locality Matters
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104. The contribution of surfaces to the Raman spectrum of snow
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105. Potential energy surface and bound states for the H₂O-HF complex
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106. Photo-excitation of long-lived transient intermediates in ultracold reactions
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107. Microwave shielding with far-from-circular polarization
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108. Controlling the nature of a charged impurity in a bath of Feshbach dimers
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109. Imaging the onset of the resonance regime in low-energy NO-He collisions
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110. Rotational-vibrational resonance states
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111. Suppressed and enhanced tunneling ionization of transition-metal atoms and cations: A time-dependent density-funcional-theory study on nickel
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112. State-to-state scattering of highly vibrationally excited NO at broadly tunable energies: Collision dynamics in a new realm
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113. Imaging inelastic scattering of CO with Argon: polarization dependent differential cross sections
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114. Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface
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115. Near dissociation states for He-H⁺₂ on MRCI and FCI potential energy surfaces
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116. Lichtabsorptie door botsende O₂-moleculen
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117. Microwave shielding of ultracold polar molecules with imperfectly circular polarization
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118. Update of the HITRAN collision-induced absorption section
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119. Direct observation of product-pair correlations in rotationally inelastic collisions of ND₃ with D₂
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120. 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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121. Theory and simulation of spectral line broadening by exoplanetary atmospheric haze
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122. Robust thermoelastic microactuator based on an organic molecular crystal
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123. Molecular hydrophobicity at a macroscopically hydrophilic surface
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124. The rich solid-state phase behavior of L-Phenylalanine: disappearing polymorphs and high temperature forms
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125. 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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126. Photoinduced two-body loss of ultracold molecules
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127. Six-dimensional potential energy surface for NaK-NaK collisions: Gaussian Process representation with correct asymptotic form
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128. Quasiclassical method for calculating the density of states of ultracold collision complexes
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129. Preactive Site in Ziegler-Natta Catalysts
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130. The water-carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting intermolecular mode
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131. Differential cross sections for State-to-State collisions of NO(v = 10) in near-copropagating beams
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132. Scattering resonances in bimolecular collisions between NO radicals and H₂ challenge the theoretical gold standard
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133. Cold collisions in a molecular synchrotron
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134. Quantum effects in small molecular systems; Concluding remarks
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135. Ab initio potential and rotational spectra of the CO-N₂ complex
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136. The Rich Solid-State Phase Behavior of DL-Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions
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137. Inhibition of the vapour-mediated phase transition of the high temperature form of pyrazinamide
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138. 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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139. THz Generation and Detection by Fluorenone Based Organic Crystals
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140. What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy
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141. 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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142. Energy dependent parity-pair behavior in NO + He collisions
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143. Characterization of methanol as a magnetic field tracer in star-forming regions
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144. Erratum: “Hyperfine interactions and internal rotation in methanol” [J. Chem. Phys. 145, 244301 (2016)]
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145. O₂-O₂ and O₂-N₂ collision-induced absorption mechanisms unravelled
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146. Microwave shielding of ultracold polar molecules
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147. Near-threshold bound states of the dipole-dipole interaction
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148. Collision-induced absorption by oxygen and nitrogen molecules
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149. Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules
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150. Imaging the inelastic scattering of vibrationally excited NO (v = 1) with Ar
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151. Interaction of H₂O with CO: potential energy surface, bound states and scattering calculations
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152. Observation of correlated excitations in bimolecular collisions
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153. 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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154. Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water
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155. Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K
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156. 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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157. 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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158. Near infrared overtone (v _OH = 2← 0) spectroscopy of Ne-H₂O clusters
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159. Nuclear spin/parity dependent spectroscopy and predissociation in v _OH = 2← 0 overtone excited Ne-H₂O clusters; theory and experiment
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160. Theoretical models of Rashba spin splitting in asymmetric SrTiO₃-based heterostructures
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161. Rotational spectroscopy of the NH₃-H₂ molecular complex
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162. Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
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163. Molden 2.0: quantum chemistry meets proteins
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164. Molden 2.0: quantum chemistry meets proteins
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165. 2D H-Bond Network as the Topmost Skin to the Air-Water Interface
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166. Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species
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167. The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds
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168. 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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169. Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances
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170. 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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171. Line-shape theory of the X³Σ_g^-→ a¹Δ_g,b¹Σ_g⁺ transitions in O₂-O₂ collision-induced absorption
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172. Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles
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173. The HITRAN2016 Molecular Spectroscopic Database
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174. State-to-state differential cross sections for inelastic collisions of NO radicals with para-H₂ and ortho-D₂
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175. Combining static and dynamical approaches for infrared spectra calculations of gas phase molecules and clusters
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176. 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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177. Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
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178. Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites
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179. Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cell
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180. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
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182. Grain Surface Models and Data for Astrochemistry
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184. Tunneling ionization of the ⁴F and ⁶D states of vanadium: Exchange blockade
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185. 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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186. Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
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187. Understanding the single-crystal-to-single-crystal solid-state phase transition of DL-methionine
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188. Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
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189. Report on the sixth blind test of organic crystal structure prediction methods
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190. Probing scattering resonances in (ultra)cold inelastic NO-He collisions
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191. Imaging quantum stereodynamics through Fraunhofer scattering of NO radicals with rare gas atoms
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192. Hyperfine interactions and internal rotation in methanol
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193. Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
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194. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules
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195. A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP₂
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199. 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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200. Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
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201. Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
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202. Imaging resonances in low-energy NO-He inelastic collisions
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203. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
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205. Rotationally inelastic scattering of ND₃ with H₂ as a probe of the intermolecular potential energy surface
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208. Direct extraction of alignment moments from inelastic scattering images
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209. Inelastic Scattering of CO with He: polarization dependent differential state-to-state cross sections
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210. Quantum calculation of inelastic CO collisions with H. III. Rate coefficients for Ro-vibrational transitions
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211. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
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212. Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study
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214. Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment
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215. Spectroscopic constraints on CH₃OH formation: CO mixed with CH₃OH ices towards young stellar objects
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216. Long-timescale simulations of H₂O admolecule diffusion on Ice Ih(0001) surfaces
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217. Resolving rainbows with superimposed diffraction oscillations in NO + rare gas scattering: experiment and theory
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218. Resonances in rotationally inelastic scattering of NH₃ and ND₃ with H₂
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219. Scattering of NH₃ and ND₃ with rare gas atoms at low collision energy
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220. Geometric, electronic, and magnetic structure of Fe_xO_y⁺ clusters
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221. CO Diffusion into Amorphous H₂O Ices
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222. Thermal H/D exchange in polar ice - deuteron scrambling in space
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223. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H₂-H₂
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224. Quantum mechanical calculation of the collision-induced absorption spectra of N₂-N₂ with anisotropic interactions
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225. Evaluation of all-atom force fields for anthracene crystal growth
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226. Polymorphism of even nylons revisited through periodic quantum chemical calculations
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227. Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions
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228. Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study
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229. Quantum dynamical resonances in low-energy CO(j=0) + He inelastic collisions
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230. The elusive S₂ State, the S₁/S₂ splitting, and the excimer states of the benzene dimer
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231. A method distinguishing between guest molecules that can form sI, sII, and sH hydrogen clathrates
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232. State-resolved diffraction oscillations imaged for inelastic collisions of NO radicals with He, Ne and Ar
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233. High-resolution imaging of velocity-controlled molecular collisions using counterpropagating beams
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234. Comment on Communication: ``Benzene dimer--The free energy landscape'' [J. Chem. Phys. 139, 201102 (2013)]
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235. Dynamics of the α and β Polymorphs of DL-Norleucine at Different Temperatures: Sliding to a Partial Phase Transition
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236. State-to-state resolved differential cross sections for rotationally inelastic scattering of ND₃ with He
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237. Collision dynamics of symmetric top molecules: A comparison of the rotationally inelastic scattering of CD₃ and ND₃ with He
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238. Phonons and electron-phonon coupling in graphene-h-BN heterostructures
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239. 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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240. Modelling the chemical evolution of molecular clouds as a function of metallicity
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241. Molecular reordering processes on ice (0001) surfaces from long timescale simulations
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242. Polymorphism of poly (butylene terephthalate) investigated by means of periodic density functional theory calculations
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243. The interaction of OH(X²Π) with H₂: Ab initio potential energy surfaces and bound states
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244. Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol
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245. Potential energy surface and bound states of the NH₃-Ar and ND₃-Ar complexes
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246. The Formation of Ice Mantles on Interstellar Grains Revisited - the effect of exothermicity -
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247. Relevance of the H₂ + O reaction pathway for the surface formation of interstellar water. Combined experimental and modeling study
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248. Dynamics of CO in Amorphous Water-ice Environments
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249. Interactions of adsorbed CO₂ on water ice at low temperatures
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250. Diffusion-desorption ratio of adsorbed CO and CO₂ on water ice
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251. A renormalized potential-following propagation algorithm for solving the coupled-channels equations
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252. Cold magnetically trapped ²D_g scandium atoms. II. Scattering dynamics
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253. Cold magnetically trapped ²D_g scandium atoms. I. Interaction potential
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254. Quantum confinement and band offsets in amorphous silicon quantum wells
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255. Li intercalation in graphite: A van der Waals density-functional study
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256. Carbon Support Effects on the Hydrogen Storage Properties of LiBH₄ Nanoparticles: A First-Principles Study
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257. A theoretical and experimental study of pressure broadening of the oxygen A-band by helium
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258. Stripline ⁷⁵As NMR Study of Epitaxial III-V Semiconductor Al_0.5Ga_0.5As
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259. Predictions for water clusters from a first-principles two- and three-body force field
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260. Anionogenic Mixed Valency in K_xBa_1-xO_2-δ
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261. Crystal structure and vibrational spectra of poly (trimethylene terephthalate) from periodic density functional theory calculations
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262. Photodissociation of singlet oxygen in the UV region.
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263. Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes
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264. Line strength of rovibrational and rotational transitions within the X ³Σ^- ground state of NH
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265. Free Energy Calculations for Identifying Efficient Promoter Molecules of Binary sH Hydrogen Clathrates
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266. The electronic structure of organic-inorganic hybrid compounds: (NH4)(2)CuCl4, (CH3NH3)(2)CuCl4 and (C2H5NH3)(2)CuCl4
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267. Excess manganese as the origin of the low-temperature anomaly in NiMnSb
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268. Physical Chemistry in Action
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269. Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods
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270. Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods
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271. k center dot p subband structure of the LaAlO3/SrTiO3 interface
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272. Role of Magnetism in Catalysis: RuO2 (110) Surface
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273. Three-dimensional ab initio potential energy surface for H-CO(X ²A')
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274. Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
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275. Structure of the benzene dimer--governed by dynamics
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276. Die Struktur des Benzoldimers -- die Dynamik gewinnt
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277. Structure of the Benzene Dimer-Governed by Dynamics
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278. The Stark effect in the benzene dimer
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279. First-Principles Study of Structural Prototypes for NaAlH₄ : Elevated Pressure Polymorph in Symmetry Fmm 2 Leads to a Single-Step Decomposition Pathway
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280. First-Principles Study of Structural Prototypes for NaAlH4: Elevated Pressure Polymorph in Symmetry Fmm2 Leads to a Single-Step Decomposition Pathway
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281. Water maken bij 260 graden onder nul
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282. Water formation at low temperatures by surface O₂ hydrogenation III: Monte Carlo simulation
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283. Quantum reactive scattering of ultracold NH(X,³Σ^-) radicals in a magnetic trap
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284. IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6, 6
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285. Infrared intensities and charge mobility in hydrogen bonded complexes
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286. Charge mobility in molecules: charge fluxes from second derivatives of the molecular dipole
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287. The Kinetic Monte Carlo method as a way to solve the master equation for interstellar grain chemistry
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288. Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N₂: A time-dependent density-functional-theory study
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289. Monte Carlo Calculations of the Free Energy of Binary SII Hydrogen Clathrate Hydrates for Identifying Efficient Promoter Molecules
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290. Overtone vibrational spectroscopy in H₂-H₂O complexes: A combined high level theoretical ab initio, dynamical and experimental study
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291. Switchable Fermi surface sheets in greigite
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292. Phenylalanine 368 of multidrug resistance-associated protein 4 (MRP4/ABCC4) plays a crucial role in substrate-specific transport activity
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293. Intermolecular potential and rovibrational states of the H₂O-D₂ complex
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294. Triazole Fungicides Can Induce Cross-Resistance to Medical Triazoles in Aspergillus fumigatus
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295. Quantum mechanical polar surface area
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296. Spectra of water dimer from a new ab initio potential with flexible monomers
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297. Quantum-state resolved bimolecular collisions of velocity-controlled OH with NO radicals
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298. Communication: Magnetic dipole transitions in the OH A ²Σ⁺ ← X ²Π system
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299. Long-timescale simulations of diffusion in molecular solids
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300. First-Principles Study of LiBH4 Nanoclusters and Their Hydrogen Storage Properties
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301. Scattering resonances in slow NH₃-He collisions
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302. Resonances in rotationally inelastic scattering of OH(X²Π) with helium and neon
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303. 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]
304. 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]
305. 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]
306. 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]
307. 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]
308. 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]
309. 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. Understanding intricate phenomena in molecular collisions: from quantum to classical theory
   Taha Selim , Ph. D. thesis (Radboud University Nijmegen, 2024)  [https://repository.ubn.ru.nl/handle/2066/311101]  [pdf]
2. Exploring Photochromic and Energy Materials: Solid State NMR and Computational Studies
   S. Banerjee , Ph. D. thesis (Radboud Universiteit Nijmegen, 2024)  [https://hdl.handle.net/2066/309683]
3. Lecture: Quantum Theoretical Chemistry
   Gerrit C. Groenenboom (Nijmegen, 2023)  [pdf]
4. 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]
5. Collision-induced absorption by oxygen and nitrogen molecules
   Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018)  [http://hdl.handle.net/2066/190319]  [pdf]
6. Unraveling molecular collisions : experiments and theory
   Jolijn Onvlee , Ph. D. thesis (Radboud University Nijmegen, 2017)  [http://hdl.handle.net/2066/162588]  [pdf]
7. Hybrid and Organic Functional Materials: A First-Principles Study
   P. Zolfaghari , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)  [https://hdl.handle.net/2066/159050]
8. 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]
9. 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]
10. Treatise on Magnetocaloric MnFe(Si,P) Compounds: A First-principles Study
    P. Roy , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)  [https://hdl.handle.net/2066/160398]
11. 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]
12. 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]
13. Electronic Structure Calculations of Bulk and Surfaces of Some Transition-Metal and f-Electron Compounds
    E. Torun , Ph. D. thesis (Radboud Universiteit Nijmegen, 2015)
14. 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]
15. 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]
16. 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]
17. 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]
18. Three-dimensional potentials of the X²Π state of the OH-He complex
    Dick Tanis , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2012)  [pdf]
19. Cold collision dynamics of NH radicals
    Liesbeth M. C. Janssen , Ph. D. thesis (Radboud University Nijmegen, 2012)  [pdf]
20. The photodissociation of ClO
    Marloes A. van Beek , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
21. Photodissociation of OH⁺ and H₂O⁺
    Jolijn Onvlee , Masters thesis (Molecular and Laser Physics and Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
22. Photoinduced Dynamics in OH, H₂, and N₂O
    Mark P. J. van der Loo , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]  [pdf with hyperlinks]
23. A fluorescence spectrum of molecular oxygen
    H. Simeon Nieman (Radboud University Nijmegen, 2008)  [pdf]
24. The potential energy surfaces of Ga-HCN
    Vivike J. F. Lapoutre , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2008)  [pdf]
25. Spectroscopy and photodissociation of ClO
    Liesbeth M. C. Janssen (Radboud University Nijmegen, 2008)  [pdf]
26. Reduced dimensionality quantum reaction dynamics of OH + CH₄ → H₂O + CH₃
    Liesbeth M. C. Janssen (University of Oxford and Radboud University Nijmegen, 2008)  [pdf]
27. Theoretical study of open-shell van der Waals complexes
    Anna V. Fishchuk , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]
28. Nuclear motion of Van der Waals and hydrogen bonded systems
    G. W. M. Vissers , Ph. D. thesis (University of Nijmegen, 2005)  [pdf]
29. Lecture: Introduction to time-independent scattering theory
    Mark P. J. van der Loo and Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
30. Lecture: Quantum electrodynamics: one- and two-photon processes
    Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
31. Dynamics of open-shell van der Waals complexes
    W. B. Zeimen , Ph. D. thesis (University of Nijmegen, 2004)  [pdf]
32. Lecture: Introduction to time-independent scattering theory
    Gerrit C. Groenenboom (Nijmegen, 2004)  [pdf]
33. The original Renner-Teller effect
    Peter E. S. Wormer (University of Nijmegen, 2003)  [pdf]
34. 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]
35. Lecture: Discrete variable representations
    Gerrit C. Groenenboom (Nijmegen, 2001)  [pdf]
36. Lecture: Angular momentum theory
    Gerrit C. Groenenboom (Nijmegen, 1999)  [pdf]
37. Quantum mechanical calculations on weakly interacting complexes
    T. G. A. Heijmen , Ph. D. thesis (University of Nijmegen, 1998)
38. Computational studies of dynamical processes in weakly interacting atom-molecule complexes
    G. C. M. van der Sanden , Ph. D. thesis (University of Nijmegen, 1996)
39. The vibrational-rotational-tunneling dynamics of Van der Waals and hydrogen bonded complexes
    E. H. T. Olthof , Ph. D. thesis (University of Nijmegen, 1996)
40. Quasiclassical and semiclassical calculations on reactions with oriented molecules
    A. J. H. M. Meijer , Ph. D. thesis (University of Nijmegen, 1996)  [pdf]
41. Inleiding verstrooiingstheorie
    J. G. Snijders (Groningen, 1995)  [pdf]
42. The calculation of correlated frequency dependent polarizabilities and Van der Waals coefficients
    H. Hettema , Ph. D. thesis (University of Nijmegen, 1993)
43. 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]
44. Quantum mechanical treatment of nonrigid molecules and Van der Waals complexes
    J. W. I. van Bladel , Ph. D. thesis (University of Nijmegen, 1992)  [pdf]
45. Dynamics of (ionic) molecular crystals and adsorbed layers
    W. B. J. M. Janssen , Ph. D. thesis (University of Nijmegen, 1992)
46. 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]
47. Lecture: Molecular rotations and vibrations
    Ad van der Avoird (Nijmegen, 1991)  [pdf]
48. Dynamics of molecular crystals and adsorbed molecular layers
    T. H. M. van den Berg , Ph. D. thesis (University of Nijmegen, 1991)
49. Lecture: Moleculaire Quantummechanica
    Paul E. S. Wormer and Ad van der Avoird (Nijmegen, 1990)  [pdf]
50. A study of the effects of intramolecular correlation on intermolecular interactions
    W. Rijks , Ph. D. thesis (University of Nijmegen, 1989)
51. 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)
52. Rotation-Vibration States and Spectra of Molecular Dimers with Large Internal Motions
    G. Brocks , Ph. D. thesis (University of Nijmegen, 1987)
53. Electron correlation and long range dispersion interactions in Van der Waals dimers
    F. Visser , Ph. D. thesis (University of Nijmegen, 1985)
54. Cluster embedding and pseudopotentials in the Hartree-Fock-Slater-LCAO method
    W. Ravenek , Ph. D. thesis (University of Nijmegen, 1984)
55. Magnetic spectra of the dimer O₂ Ar
    J. Mettes , Ph. D. thesis (University of Nijmegen, 1984)
56. Ab initio calculations of intermolecular forces and related properties
    R. M. Berns , Ph. D. thesis (University of Nijmegen, 1981)
57. 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)
58. Ab initio calculations of molecular multipoles, polarizabilities and Van der Waals interactions
    F. Mulder , Ph. D. thesis (KU Nijmegen, 1978)
59. Molecular orbital studies of chemisorption. Hydrogen on nickel surfaces
    D. J. M. Fassaert , Ph. D. thesis (KU Nijmegen, Nijmegen, 1976)
60. Intermolecular forces and the group theory of many-body systems
    P. E. S. Wormer , Ph. D. thesis (University of Nijmegen, 1975)  [pdf]  [part II]
61. Identiteit
    A. van der Avoird (University of Nijmegen, 1973)  [pdf]