Institute for Molecules and Materials, Radboud University Nijmegen
Upcoming
Mon | 18-Nov-2024 | 12:45 | HG00.308 | Hubert Jóźwiak (Torun) | Group meeting |
Tue | 12-Nov-2024 | 16:00 | Berchmanianum | Tobias Dijkhuis | MSc graduation |
Tue | 12-Nov-2024 | 16:00 | Berchmanianum | Zeno van den Heuvel | MSc graduation |
Mon | 25-Nov-2024 | 10:00 | Radboud University Nijmegen | registration | NQMP community day |
Wed | 04-Dec-2024 | 14:30 | Aula | Marijn Man | PhD thesis defense |
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
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
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- 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] - Rotational-state dependence of interactions between polar molecules
Etienne F. Walraven and Tijs Karman
Phys. Rev. A, 109, 043310 (2024) [doi] [pdf] - 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] - 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] - 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] - 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] - 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] - Vibrational energy transfer in ammonia-helium collisions
Jérôme Loreau and Ad van der Avoird
Faraday Discuss., 251, 249 (2024) [doi] - Ultracold chemistry as a testbed for few-body physics
Tijs Karman, Michał Tomza, and Jesús Pérez-Rios
Nature Phys., 20, 722 (2024) [crossref] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] © - 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] - 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] © - 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] - 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] - 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] - 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] - 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] - Resonances in Non-universal Dipolar Collisions
Tijs Karman
J. Phys. Chem. A, 127, 2194 (2023) [doi] [arXiv:2212.03065] - 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] - 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] - Lecture: Quantum Theoretical Chemistry
Gerrit C. Groenenboom (Nijmegen, 2023) [pdf] - Simulation of solid-state phase transition in DL-methionine
S. Ghasemlou, B. Ensing, and H. M. Cuppen
CrystEngComm, 25, 3618 (2023) [doi] - Disorder to order: how halide mixing in MAPbI3-xBrx 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] - 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) - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] © - 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] - 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] © - 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] - 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] © - 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] - 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] - 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] - 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] - 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] - Koude moleculen met microgolven beschermd
Tijs Karman
Nederlands Tijdschrift voor Natuurkunde, 88, 22 (2022) [http://www.ntvn.nl] - Ammonia dimer: extremely fluxional but still hydrogen bonded
Aling Jing, Krzysztof Szalewicz, and Ad van der Avoird
Nature Commun., 13, 1470 (2022) [doi] [pdf] - 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] - Methoxymethanol formation starting from CO hydrogenation
J. He, M. A. J. Simons, G. Fedoseev, K. Chuang, D. Qasim, T. Lamberts, S. Ioppolo, B. A. McGuire, H. M. Cuppen, and H. Linnartz
Astron. Astrophys., 659, A65 (2022) [doi] - The He-H3+ complex: I. Vibration-rotation-tunneling states and transition probabilities
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J. Chem. Phys., 156, 144307 (2022) [doi] [pdf] © - Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method
Daria Ruth Galimberti
J. Chem. Theory Comput., 18, 6217–6230 (2022) [doi] - Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions
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JOURNAL OF PHYSICS COMMUNICATIONS, 6, 085010 (2022) [doi] - Mapping partial wave dynamics of low-energy NO-He rotational de-excitation collisions
Tim de Jongh, Quan Shuai, Grite L. Abma, Stach Kuijpers, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
Nature Chem., 14, 538 (2022) [doi] [pdf] [Supplement] - Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation
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J. Phys. Chem. A, 126, 8859 (2022) [doi] - IRFEL Selective Irradiation of Amorphous Solid Water: from Dangling to Bulk Modes
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J. Phys. Chem. A, 126, 2262 (2022) [doi] - Energy, metastability, and optical properties of anion-disordered ROxH3-2x (R = Y, La) oxyhydrides: A computational study
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Phys. Rev. B, 105, 054208 (2022) [doi] [arXiv:https://doi.org/10.1103/PhysRevB.105.054208] [https://doi.org/10.1103/PhysRevB.105.054208] - 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] - 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] - 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] - 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] - 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] - Laser ionisation detection of O(3Pj) 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] - 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] - 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] - Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions
Taha Selim, Arthur Christianen, Ad van der Avoird, and Gerrit C. Groenenboom
J. Chem. Phys., 155, 034105 (2021) [doi] [pdf] [Supplement] © - 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] - Magnetic anisotropy of individually addressed spin states
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Phys. Rev. Res., 3, L042042 (2021) [doi] [arXiv:2110.13685] [pdf] - 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] - Resonant and first-order dipolar interactions between ultracold 1Sigma 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] - Ab initio study of the O3-N2 complex: potential energy surface and rovibrational states
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J. Chem. Phys., 155, 054308 (2021) [doi] - A non-energetic mechanism for glycine formation in the interstellar medium
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Nature Astron., 5, 197 (2021) [doi] - Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites
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J. Phys. Chem. C, 125, 1742 (2021) [doi] - 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] - Quantification of the Role of Chemical Desorption in Molecular Clouds
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Acc. Chem. Res., 54, 745 (2021) [doi] [pdf] - 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] - Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition
A. Fredon, G. C. Groenenboom, and H. M. Cuppen
ACS Earth Space Chem., 5, 2032 (2021) [doi] [pdf] [Supplement] - 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] - 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] - 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] - 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] - 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] - Chapter 1 - Computational screening of the magnetocaloric materials
Ivan Batashev, Gilles A. de Wijs, and Ekkes Brück
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Oskar Asvany, Stephan Schlemmer, Ad van der Avoird, Tamas Szidarovszky, and Attila G. Csaszar
J. Mol. Spectr., 377, 111423 (2021) [doi] - 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] - 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] - 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] - 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] - 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] - 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] © - Ab initio potential energy surface and microwave spectrum of the NH3−N2 van der Waals complex
L. A. Surin, I. V. Tarabukin, M. Hermann, B. Heyne, S. Schlemmer, Y. N. Kalugina, and A. van der Avoird
J. Chem. Phys., 152, 234304 (2020) [doi] [https://doi.org/10.1063/5.0011557] - Molecular square dancing in CO-CO collisions
Zhong-Fa Sun, Marc C. van Hemert, Jérôme Loreau, Ad van der Avoird, Arthur G. Suits, and David H. Parker
Science, 369, 307 (2020) [doi] [pdf] [Supplement] - On the mechanism of solid-state phase transitions in molecular crystals - the role of cooperative motion in (quasi)racemic linear amino acids
M. M. H. Smets, E. Kalkman, A. Krieger, P. Tinnemans, H. Meekes, E. Vlieg, and H. M. Cuppen
IUCrJ, 7, 331 (2020) [doi] - Formation of COMs through CO hydrogenation on interstellar grains
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Astron. Astrophys., 634, A52 (2020) [doi] - Experimental and theoretical investigation of resonances in low-Energy NO-H2 collisions
Quan Shuai, Tim de Jongh, Matthieu Besemer, Ad van der Avoird, Gerrit Groenenboom, and Sebastiaan van de Meerakker
J. Chem. Phys., 153, 244302 (2020) [doi] [arXiv:2010.10146] [pdf] © - Infrared Resonant Vibrationally Induced Restructuring of Amorphous Solid Water
J. A. Noble, H. M. Cuppen, S. Coussan, B. Redlich, and S. Ioppolo
J. Phys. Chem. C, 124, 20864 (2020) [doi] - Wrapping Up Hydrophobic Hydration: Locality Matters
V. Conti Nibali, S. Pezzotti, F. Sebastiani, D. R. Galimberti, G. Schwaab, M. Heyden, M.-P. Gaigeot, and M. Havenith
J. Phys. Chem. Lett., , 4809 (2020) [doi] - The contribution of surfaces to the Raman spectrum of snow
Ettore Maggiore, Daria R. Galimberti, Matteo Tommasini, Marie-Pierre Gaigeot, and Paolo M. Ossi
Appl. Surf. Sci., 515, 146029 (2020) [doi] - Potential energy surface and bound states for the H2O-HF complex
Jérôme Loreau, Yulia N. Kalugina, Alexandre Faure, Ad van der Avoird, and François Lique
J. Chem. Phys., 153, 214301 (2020) [doi] - Photo-excitation of long-lived transient intermediates in ultracold reactions
Yu Liu, Ming-Guang Hu, Matthew A Nichols, David D Grimes, Tijs Karman, Hua Guo, and Kang-Kuen Ni
Nature Phys., 16, 1132 (2020) [doi] [pdf] - Microwave shielding with far-from-circular polarization
Tijs Karman
Phys. Rev. A, 101, 042702 (2020) [doi] [pdf] - Controlling the nature of a charged impurity in a bath of Feshbach dimers
Henrik Hirzler, Eleanor Trimby, Rianne S. Lous, Gerrit C. Groenenboom, Rene Gerritsma, and Jesús Pérez-Ríos
Phys. Rev. Res., 2, 033232 (2020) [doi] [arXiv:2005.14625] [pdf] - Imaging the onset of the resonance regime in low-energy NO-He collisions
Tim de Jongh, Matthieu Besemer, Quan Shuai, Tijs Karman, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
Science, 368, 626 (2020) [doi] [pdf] [Supplement] - Rotational-vibrational resonance states
A. G. Császár, I. Simkó, T. Szidarovszky, G. C. Groenenboom, T. Karman, and A. van der Avoird
Phys. Chem. Chem. Phys., 22, 15081 (2020) [doi] [pdf] - Suppressed and enhanced tunneling ionization of transition-metal atoms and cations: A time-dependent density-funcional-theory study on nickel
Xi Chu and Gerrit C. Groenenboom
Phys. Rev. A, 101, 043423 (2020) [doi] [pdf] - State-to-state scattering of highly vibrationally excited NO at broadly tunable energies: Collision dynamics in a new realm
Chandika Amarasinghe, Hongwei Li, Chatura A. Perera, Matthieu Besemer, Junxiang Zuo, Changjian Xie, Ad van der Avoird, Gerrit C. Groenenboom, Hua Guo, Jacek Kłos, and Arthur G. Suits
Nature Chem., 12, 528 (2020) [doi] [https://rdcu.be/b35Xb] [pdf] - Imaging inelastic scattering of CO with Argon: polarization dependent differential cross sections
Zhong-Fa Sun, Chandan K. Bishwakarma, Lei Song, Ad van der Avoird, Marc C. van Hemert, Arthur G. Suits, George C. McBane, and David H. Parker
Phys. Chem. Chem. Phys., 21, 9200 (2019) [doi] [pdf] - Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface
Simone Pezzotti, Daria Ruth Galimberti, and Marie-Pierre Gaigeot
Phys. Chem. Chem. Phys., 21, 22188 (2019) [doi] - Near dissociation states for He-H+2 on MRCI and FCI potential energy surfaces
Debasish Koner, Juan Carlos San Vicente Veliz, Ad van der Avoird, and Markus Meuwly
Phys. Chem. Chem. Phys., 21, 24976 (2019) [doi] [arXiv:1909.10984] [pdf] - Lichtabsorptie door botsende O2-moleculen
Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
Nederlands Tijdschrift voor Natuurkunde, 85, 35 (2019) [http://www.ntvn.nl] [pdf] - Microwave shielding of ultracold polar molecules with imperfectly circular polarization
Tijs Karman and Jeremy M. Hutson
Phys. Rev. A, 100, 052704 (2019) [doi] [pdf] - Update of the HITRAN collision-induced absorption section
Tijs Karman, Iouli E. Gordon, Ad van der Avoird, Yury I. Baranov, Christian Boulet, Brian J. Drouin, Gerrit C. Groenenboom, Magnus Gustafsson, Jean-Michel Hartmann, Robert L. Kurucz, Laurence S. Rothman, Kang Sun, Keeyoon Sung, Ryan Thalman, Ha Tran, Edward H. Wishnow, Robin Wordsworth, Andrey A. Vigasin, Rainer Volkamer, and Wim J. van der Zande
Icarus, 328, 160 (2019) [doi] [http://www.sciencedirect.com/science/article/pii/S0019103518306997] [pdf] - Direct observation of product-pair correlations in rotationally inelastic collisions of ND3 with D2
Zhi Gao, Jérôme Loreau, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
Phys. Chem. Chem. Phys., 21, 14033 (2019) [doi] [pdf] - Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment
Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, Matteo Tommasini, Anouk M. Rijs, and Marie-Pierre Gaigeot
Faraday Discussions, 217, 67 (2019) [doi] - Theory and simulation of spectral line broadening by exoplanetary atmospheric haze
Z. Felfli, T. Karman, V. Kharchenko, D. Vrinceanu, J. F. Babb, and H. R. Sadeghpour
Mon. Not. R. Astron. Soc., 482, 1330 (2019) [doi] [pdf] - Robust thermoelastic microactuator based on an organic molecular crystal
Y. Duan, S. Semin, P. Tinnemans, H. M. Cuppen, J. Xu, and T. Rasing
Nature Comm., 10, 4573 (2019) [doi] [pdf] - Molecular hydrophobicity at a macroscopically hydrophilic surface
Jenée D. Cyran, Michael A. Donovan, Doris Vollmer, Flavio Siro Brigiano, Simone Pezzotti, Daria R. Galimberti, Marie-Pierre Gaigeot, Mischa Bonn, and Ellen H. G. Backus
Proc. Natl. Acad. Sci. USA, 116, 1520 (2019) [doi] [arXiv:https://www.pnas.org/content/116/5/1520.full.pdf] - The rich solid-state phase behavior of L-Phenylalanine: disappearing polymorphs and high temperature forms
H. M. Cuppen, M. M. Smets, A. M. Krieger, J. A. Van den ende, H. Meekes, E. R. Van eck, and C. H. Görbitz
Cryst. Growth Des., , acs.cgd.8b01655 (2019) [doi] - DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
Fabrizio Creazzo, Daria Ruth Galimberti, Simone Pezzotti, and Marie-Pierre Gaigeot
J. Chem. Phys., 150, 041721 (2019) [doi] - Photoinduced two-body loss of ultracold molecules
Arthur Christianen, Martin W. Zwierlein, Gerrit C. Groenenboom, and Tijs Karman
Phys. Rev. Lett., 123, 123402 (2019) [doi] [pdf] - Six-dimensional potential energy surface for NaK-NaK collisions: Gaussian Process representation with correct asymptotic form
Arthur Christianen, Tijs Karman, Rodrigo A. Vargas-Hernández, Gerrit C. Groenenboom, and Roman V. Krems
J. Chem. Phys., 150, 064106 (2019) [doi] [pdf] © - Quasiclassical method for calculating the density of states of ultracold collision complexes
Arthur Christianen, Tijs Karman, and Gerrit C. Groenenboom
Phys. Rev. A, 100, 032708 (2019) [doi] [pdf] - Preactive Site in Ziegler-Natta Catalysts
E. S. Blaakmeer, F. J. Wensink, E. R. H. van Eck, G. A. de Wijs, and A. P. M. Kentgens
J. Phys. Chem. C, 123, 14490 (2019) [doi] - The water-carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting intermolecular mode
A. Barclay, A. van der Avoird, A. R. W. McKellar, and N. Moazzen-Ahmadi
Phys. Chem. Chem. Phys., 21, 14911 (2019) [doi] [pdf] - Differential cross sections for State-to-State collisions of NO(v = 10) in near-copropagating beams
Chandika Amarasinghe, Hongwei Li, Chatura A. Perera, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, Chengjian Xie, Hua Guo, and Arthur G. Suits
J. Phys. Chem. Lett., 10, 2422 (2019) [doi] [pdf] [Supplement] - Scattering resonances in bimolecular collisions between NO radicals and H2 challenge the theoretical gold standard
Sjoerd N. Vogels, Tijs Karman, Jacek Kłos, Matthieu Besemer, Jolijn Onvlee, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
Nature Chem., 10, 435 (2018) [doi] [http://rdcu.be/HlDr] [pdf] [Supplement] - Cold collisions in a molecular synchrotron
Aernout P.P. van der Poel, Peter C. Zieger, Sebastiaan Y.T. van de Meerakker, Jérôme Loreau, Ad van der Avoird, and Hendrick L. Bethlem
Phys. Rev. Lett., 120, 033402 (2018) [doi] [arXiv:1706.10236] [pdf] - Quantum effects in small molecular systems; Concluding remarks
Ad van der Avoird
Faraday Discuss., 212, 603 (2018) [doi] [pdf] - Ab initio potential and rotational spectra of the CO-N2 complex
L. A. Surin, I. V. Tarabukin, S. Schlemmer, Y. N. Kalugina, and A. van der Avoird
J. Chem, Phys., 148, 044313 (2018) [doi] [pdf] - The Rich Solid-State Phase Behavior of DL-Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions
M. M. H. Smets, M. B. Pitak, J. Cadden, V. R. Kip, G. A. de Wijs, E. R. H. van Eck, P. Tinnemans, H. Meekes, E. Vlieg, S. J. Coles, and H. M. Cuppen
Cryst. Growth Des., 18, 242 (2018) [doi] - Inhibition of the vapour-mediated phase transition of the high temperature form of pyrazinamide
M. M. Smets, G. Baaklini, A. Tijink, L. Sweers, C. H. Vossen, C. Brandel, H. Meekes, H. M. Cuppen, and G. Coquerel
Cryst. Growth Des., 18, 1109 (2018) [doi] - Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface
Alessandra Serva, Simone Pezzotti, Sana Bougueroua, Daria Ruth Galimberti, and Marie-Pierre Gaigeot
Journal of Molecular Structure, 1165, 71 (2018) [doi] - THz Generation and Detection by Fluorenone Based Organic Crystals
M. Savoini, L. Huber, H. M. Cuppen, E. Abreu, M. Kubli, M. J. Neugebauer, Y. Duan, P. Beaud, J. Xu, T. Rasing, and S. L. Johnson
ACS Photonics, , acsphotonics.7b00792 (2018) [doi] - What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy
Simone Pezzotti, Daria Galimberti, Y Shen, and Marie-Pierre Gaigeot
Minerals, 8, 305 (2018) [doi] - Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear chi((2))(omega) SFG signals at charged interfaces, including chi((3))(omega) contributions
Simone Pezzotti, Daria Ruth Galimberti, Y. Ron Shen, and Marie-Pierre Gaigeot
Phys. Chem. Chem. Phys., 20, 5190 (2018) [doi] - Energy dependent parity-pair behavior in NO + He collisions
Jolijn Onvlee, Sjoerd N. Vogels, Tijs Karman, Gerrit C. Groenenboom, Sebastiaan Y. T. van de Meerakker, and Ad van der Avoird
J. Chem. Phys., 149, 084306 (2018) [doi] [pdf] © - Characterization of methanol as a magnetic field tracer in star-forming regions
Boy Lankhaar, Wouter Vlemmings, Gabriele Surcis, Huib Jan van Langevelde, Gerrit C. Groenenboom, and Ad van der Avoird
Nature Astron., 2, 145 (2018) [doi] [http://rdcu.be/FPeB] [pdf] [Supplement] - Erratum: “Hyperfine interactions and internal rotation in methanol” [J. Chem. Phys. 145, 244301 (2016)]
Boy Lankhaar, Gerrit C. Groenenboom, and Ad van der Avoird
J. Chem. Phys., 148, 149901 (2018) [doi] [pdf] © - O2-O2 and O2-N2 collision-induced absorption mechanisms unravelled
Tijs Karman, Mark A. J. Koenis, Agniva Banerjee, David H. Parker, Iouli E. Gordon, Ad van der Avoird, Wim J. van der Zande, and Gerrit C. Groenenboom
Nature Chem., 10, 549 (2018) [doi] [https://rdcu.be/K2fO] [pdf] [Supplement] - Microwave shielding of ultracold polar molecules
Tijs Karman and Jeremy M. Hutson
Phys. Rev. Lett., 121, 163401 (2018) [doi] [pdf] - Near-threshold bound states of the dipole-dipole interaction
Tijs Karman, Matthew D. Frye, John D. Reddel, and Jeremy M. Hutson
Phys. Rev. A, 98, 062502 (2018) [doi] [pdf] - Collision-induced absorption by oxygen and nitrogen molecules
Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018) [http://hdl.handle.net/2066/190319] [pdf] - Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules
Tijs Karman, Matthieu Besemer, Ad van der Avoird, and Gerrit C. Groenenboom
J. Chem. Phys., 148, 094105 (2018) [doi] [pdf] © - Imaging the inelastic scattering of vibrationally excited NO (v = 1) with Ar
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Chem, Phys. Lett., 692, 124 (2018) [doi] [pdf] - Interaction of H2O with CO: potential energy surface, bound states and scattering calculations
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Phys. Chem. Chem. Phys., 20, 5469 (2018) [doi] [pdf] - Observation of correlated excitations in bimolecular collisions
Zhi Gao, Tijs Karman, Sjoerd N. Vogels, Matthieu Besemer, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
Nature Chem., 10, 469 (2018) [doi] [pdf] [Supplement] - Correlated energy transfer in rotationally and spin-orbit inelastic collisions of NO(X,2Π1/2,j=1/2 f) with O2(3Σg-)
Zhi Gao, Tijs Karman, Guoqiang Tang, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
Phys. Chem. Chem. Phys., 20, 12444 (2018) [doi] [pdf] - Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water
A. Fredon and H. M. Cuppen
Phys. Chem. Chem. Phys., 20, 5569 (2018) [doi] - Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K
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Phys. Chem. Chem. Phys., 20, 28476 (2018) [doi] - 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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Mol. Phys., 116, 3642 (2018) [doi] [pdf] - 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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SCIENTIFIC REPORTS, 8, 9267 (2018) [doi] - Near infrared overtone (v OH = 2← 0) spectroscopy of Ne-H2O clusters
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J. Chem. Phys., 146, 104204 (2017) [doi] - Nuclear spin/parity dependent spectroscopy and predissociation in v OH = 2← 0 overtone excited Ne-H2O clusters; theory and experiment
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J. Chem. Phys., 147, 214304 (2017) [doi] - Theoretical models of Rashba spin splitting in asymmetric SrTiO3-based heterostructures
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Phys. Rev. B, 95, 155134 (2017) [doi] - Rotational spectroscopy of the NH3-H2 molecular complex
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Astrophys. J., 838, 27 (2017) [doi] - Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
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CrystEngComm, 19, 5604 (2017) [doi] - Molden 2.0: quantum chemistry meets proteins
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JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 789 (2017) [doi] - 2D H-Bond Network as the Topmost Skin to the Air-Water Interface
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Astrophys. J., 844, 71 (2017) [doi] - The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds
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Inorg. Chem., 56, 8408 (2017) [doi] - 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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Nature Phys., 13, 35 (2017) [doi] [arXiv:1606.04384] [adsabs] [pdf] - Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg-)-O2(X3Σg-,a1Δg,b1Σg+) complex
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J. Chem. Phys., 147, 084306 (2017) [doi] [pdf] © - Line-shape theory of the X3Σg-→ a1Δg,b1Σg+ transitions in O2-O2 collision-induced absorption
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J. Chem. Phys., 147, 084307 (2017) [doi] [pdf] © - Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles
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Phys. Rev. Applied, 8, 015026 (2017) [doi] - The HITRAN2016 Molecular Spectroscopic Database
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 183, 195 (2017) [crossref] - Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
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J. Chem. Phys., 147, 013918 (2017) [doi] [pdf] © - Grain Surface Models and Data for Astrochemistry
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Space Sci. Rev., 212, 1 (2017) [doi] - Surface astrochemistry: a computational chemistry perspective
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Proceedings the Int. Astronomical Union, 13, 293 (2017) [doi] - Tunneling ionization of the 4F and 6D states of vanadium: Exchange blockade
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Phys. Rev. A, 96, 013421 (2017) [doi] [pdf] - 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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PLOS ONE, 12, e0174665 (2017) [doi] - Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
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CrystEngComm, 18, 4420 (2016) [doi] - Understanding the single-crystal-to-single-crystal solid-state phase transition of DL-methionine
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CrystEngComm, 18, 9363 (2016) [doi] - Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
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Acta Cryst. B, 72, 439 (2016) [doi] - Probing scattering resonances in (ultra)cold inelastic NO-He collisions
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Nature Chem., 9, 226 (2016) [doi] [pdf] [Supplement] - Hyperfine interactions and internal rotation in methanol
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J. Chem. Phys., 145, 244301 (2016) [doi] [pdf] [Supplement] © - Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
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Mon. Not. R. Astron. Soc., 455, 634 (2016) [doi] - Communication: Multiple-property-based diabatization for open-shell van der Waals molecules
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J. Chem. Phys., 144, 121101 (2016) [doi] [pdf] © - A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP2
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Phys. Chem. Chem. Phys., 18, 21296 (2016) [doi] - 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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The Journal of Chemical Physics, 145, 144901 (2016) [crossref] - q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
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Cryst. Growth Des., 16, 662 (2016) [doi] - Time-dependent density-functional-theory study of the suppressed tunneling ionization of vanadium
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Phys. Rev. A, 94, 053417 (2016) [doi] [pdf] - 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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Phys. Rev. A, 93, 013422 (2016) [doi] [pdf] - Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
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Macromolecules, 49, 5548 (2016) [doi] - Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
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Astrophys. J., 811, 27 (2015) [doi] [pdf] - Imaging resonances in low-energy NO-He inelastic collisions
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Science, 350, 787 (2015) [doi] [arXiv:1510.00299] [pdf] [Supplement] - Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
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Faraday Disc., 179, 421 (2015) [doi] - Rotationally inelastic scattering of quantum-state selected ND3 with Ar
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Mol. Phys., 113, 3925 (2015) [doi] [http://www.tandfonline.com/eprint/QPcgammR72rjMVwS7TSM/full] - Rotational study of the CH4-CO complex: millimeter-wave measurements and ab initio calculations
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Astrophys. J., 813, 96 (2015) [doi] [pdf] - Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
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Nature Chem., 7, 349 (2015) [doi] [pdf] - The elusive S2 State, the S1/S2 splitting, and the excimer states of the benzene dimer
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Nature Chem., 6, 216 (2014) [doi] [pdf] - High-resolution imaging of velocity-controlled molecular collisions using counterpropagating beams
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Cryst. Growth Des., 14, 3343 (2014) [doi] - State-to-state resolved differential cross sections for rotationally inelastic scattering of ND3 with He
O. Tkač, A. Kumar Saha, J. Onvlee, C.-H. Yang, G. Sarma, C. Bishwarkarma, S. Y. T. van de Meerakker, A. van der Avoird, D. H. Parker, and A. J. Orr-Ewing
Phys. Chem. Chem. Phys., 16, 477 (2014) [doi] [pdf] - Collision dynamics of symmetric top molecules: A comparison of the rotationally inelastic scattering of CD3 and ND3 with He
O. Tkač, A. J. Orr-Ewing, P. J. Dagdigian, M. H. Alexander, J. Onvlee, and A. van der Avoird
J. Chem. Phys., 140, 134308 (2014) [doi] [pdf] © - Phonons and electron-phonon coupling in graphene-h-BN heterostructures
G. J. Slotman, G. A. de Wijs, A. Fasolino, and M. I. Katsnelson
Annalen der Physik, 526, 381 (2014) [doi] - Upper limits to interstellar NH+ and para-NH2- abundances. Herschel-HIFI observations towards Sgr B2 (M) and G10.6-0.4 (W31C)
C. M. Persson, M. Hajigholi, G. E. Hassel, A. O. H. Olofsson, J. H. Black, E. Herbst, H. S. P. Müller, J. Cernicharo, E. S. Wirström, M. Olberg, Å. Hjalmarson, D. C. Lis, H. M. Cuppen, M. Gerin, and K. M. Menten
Astron. Astrophys., 567, A130 (2014) [doi] [arXiv:1407.1823] [adsabs] - Modelling the chemical evolution of molecular clouds as a function of metallicity
E. M. Penteado, H. M. Cuppen, and H. J. Rocha-Pinto
Mon. Not. R. Astron. Soc., 439, 3616 (2014) [doi] [arXiv:1403.0765] [adsabs] - Molecular reordering processes on ice (0001) surfaces from long timescale simulations
A. Pedersen, K. T. Wikfeldt, L. Karssemeijer, H. M. Cuppen, and H. Jónsson
J. Chem. Phys., 141, 234706 (2014) [doi] [arXiv:1409.7553] [adsabs] - Polymorphism of poly (butylene terephthalate) investigated by means of periodic density functional theory calculations
Alberto Milani and Daria Galimberti
Macromolecules, 47, 1046 (2014) [crossref] - The interaction of OH(X2Π) with H2: Ab initio potential energy surfaces and bound states
Qianli Ma, Jacek A. Kłos, Millard H. Alexander, Ad van der Avoird, and Paul J. Dagdigian
J. Chem. Phys., 141, 174309 (2014) [crossref] - Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol
Valere Lounnas, Henry B. Wedler, Timothy Newman, Gijs Schaftenaar, Jason G. Harrison, Gabriella Nepomuceno, Ryan Pemberton, Dean J. Tantillo, and Gert Vriend
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28, 1057 (2014) [doi] - Potential energy surface and bound states of the NH3-Ar and ND3-Ar complexes
J. Loreau, J. Liévin, Y. Scribano, and A. van der Avoird
J. Chem. Phys., 141, 224303 (2014) [doi] - The Formation of Ice Mantles on Interstellar Grains Revisited - the effect of exothermicity -
T. Lamberts, X. de Vries, and H. M. Cuppen
Faraday Disc., 168, 327 (2014) [doi] - Relevance of the H2 + O reaction pathway for the surface formation of interstellar water. Combined experimental and modeling study
T. Lamberts, H. M. Cuppen, G. Fedoseev, S. Ioppolo, K.-J. Chuang, and H. Linnartz
Astron. Astrophys., 570, A57 (2014) [doi] [arXiv:1409.3055] [adsabs] - Dynamics of CO in Amorphous Water-ice Environments
L. J. Karssemeijer, S. Ioppolo, M. C. van Hemert, A. van der Avoird, M. A. Allodi, G. A. Blake, and H. M. Cuppen
Astrophys. J., 781, 16 (2014) [doi] [arXiv:1311.6643] [adsabs] - Interactions of adsorbed CO2 on water ice at low temperatures
L. J. Karssemeijer, G. A. de Wijs, and H. M. Cuppen
Phys. Chem. Chem. Phys., 16, 15630 (2014) [doi] [arXiv:1406.6161] [adsabs] - Diffusion-desorption ratio of adsorbed CO and CO2 on water ice
L. J. Karssemeijer and H. M. Cuppen
Astron. Astrophys., 569, A107 (2014) [doi] [arXiv:1409.3038] [adsabs] - A renormalized potential-following propagation algorithm for solving the coupled-channels equations
Tijs Karman, Liesbeth M. C. Janssen, Rik Sprenkels, and Gerrit C. Groenenboom
J. Chem. Phys., 141, 064102 (2014) [doi] [pdf] © - Cold magnetically trapped 2Dg scandium atoms. II. Scattering dynamics
Tijs Karman and Gerrit C. Groenenboom
Phys. Rev. A, 90, 052702 (2014) [doi] [pdf] - Cold magnetically trapped 2Dg scandium atoms. I. Interaction potential
Tijs Karman, Xi Chu, and Gerrit C. Groenenboom
Phys. Rev. A, 90, 052701 (2014) [doi] [pdf] - Quantum confinement and band offsets in amorphous silicon quantum wells
K. Jarolimek, R. A. de Groot, G. A. de Wijs, and M. Zeman
Phys. Rev. B, 90, 125430 (2014) [doi] - Li intercalation in graphite: A van der Waals density-functional study
E. Hazrati, G. A. de Wijs, and G. Brocks
Phys. Rev. B, 90, 155448 (2014) [doi] - Carbon Support Effects on the Hydrogen Storage Properties of LiBH4 Nanoparticles: A First-Principles Study
Ebrahim Hazrati, Geert Brocks, and Gilles A. de Wijs
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 5102 (2014) [doi] - A theoretical and experimental study of pressure broadening of the oxygen A-band by helium
Dennis L. A. G. Grimminck, Frans R. Spiering, Liesbeth M. C. Janssen, Ad van der Avoird, Wim J. van der Zande, and Gerrit C. Groenenboom
J. Chem. Phys., 140, 204314 (2014) [doi] [pdf] © - Stripline 75As NMR Study of Epitaxial III-V Semiconductor Al0.5Ga0.5As
M. Goswami, P. J. Knijn, G. J. Bauhuis, J. W. G. Janssen, P. J. M. van Bentum, G. A. de Wijs, and A. P. M. Kentgens
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 13394 (2014) [doi] - Predictions for water clusters from a first-principles two- and three-body force field
Urszula Gora, Wojciech Cencek, Rafal Podeszwa, Ad van der Avoird, and Krzysztof Szalewicz
J. Chem. Phys., 140, 194101 (2014) [doi] - Anionogenic Mixed Valency in KxBa1-xO2-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] - 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] - 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] - 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] - 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] © - 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] - 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] - 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] - Physical Chemistry in Action
V. Wakelam, E. Herbst, and H. M. Cuppen (Springer London, 2013ISBN 9783642317293) - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - 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] - Switchable Fermi surface sheets in greigite
B. Zhang, G. A. de Wijs, and R. A. de Groot
PHYSICAL REVIEW B, 86, 020406 (2012) [doi] - 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] - 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] - 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] - Quantum mechanical polar surface area
Gijs Schaftenaar and Jakob de Vlieg
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26, 311 (2012) [doi] - 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] © - 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] - 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] © - 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] - 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] - 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] © - 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] © - 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] - 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] - 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] - 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] - 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] - 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] - 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
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- Understanding intricate phenomena in molecular collisions: from quantum to classical theory
Taha Selim , Ph. D. thesis (Radboud University Nijmegen, 2024) [pdf] - 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] - Lecture: Quantum Theoretical Chemistry
Gerrit C. Groenenboom (Nijmegen, 2023) [pdf] - 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] - Collision-induced absorption by oxygen and nitrogen molecules
Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018) [http://hdl.handle.net/2066/190319] [pdf] - Unraveling molecular collisions : experiments and theory
Jolijn Onvlee , Ph. D. thesis (Radboud University Nijmegen, 2017) [http://hdl.handle.net/2066/162588] [pdf] - Hybrid and Organic Functional Materials: A First-Principles Study
P. Zolfaghari , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016) [https://hdl.handle.net/2066/159050] - 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] - 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] - 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] - 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] - 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] - Electronic Structure Calculations of Bulk and Surfaces of Some Transition-Metal and f-Electron Compounds
E. Torun , Ph. D. thesis (Radboud Universiteit Nijmegen, 2015) - 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] - 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] - 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] - 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] - Three-dimensional potentials of the X2Π state of the OH-He complex
Dick Tanis , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2012) [pdf] - Cold collision dynamics of NH radicals
Liesbeth M. C. Janssen , Ph. D. thesis (Radboud University Nijmegen, 2012) [pdf] - The photodissociation of ClO
Marloes A. van Beek , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011) [pdf] - Photodissociation of OH+ and H2O+
Jolijn Onvlee , Masters thesis (Molecular and Laser Physics and Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011) [pdf] - Photoinduced Dynamics in OH, H2, and N2O
Mark P. J. van der Loo , Ph. D. thesis (Radboud University Nijmegen, 2008) [pdf] [pdf with hyperlinks] - A fluorescence spectrum of molecular oxygen
H. Simeon Nieman (Radboud University Nijmegen, 2008) [pdf] - The potential energy surfaces of Ga-HCN
Vivike J. F. Lapoutre , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2008) [pdf] - Spectroscopy and photodissociation of ClO
Liesbeth M. C. Janssen (Radboud University Nijmegen, 2008) [pdf] - Reduced dimensionality quantum reaction dynamics of OH + CH4 → H2O + CH3
Liesbeth M. C. Janssen (University of Oxford and Radboud University Nijmegen, 2008) [pdf] - Theoretical study of open-shell van der Waals complexes
Anna V. Fishchuk , Ph. D. thesis (Radboud University Nijmegen, 2008) [pdf] - Nuclear motion of Van der Waals and hydrogen bonded systems
G. W. M. Vissers , Ph. D. thesis (University of Nijmegen, 2005) [pdf] - Lecture: Introduction to time-independent scattering theory
Mark P. J. van der Loo and Gerrit C. Groenenboom (Nijmegen, 2005) [pdf] - Lecture: Quantum electrodynamics: one- and two-photon processes
Gerrit C. Groenenboom (Nijmegen, 2005) [pdf] - Dynamics of open-shell van der Waals complexes
W. B. Zeimen , Ph. D. thesis (University of Nijmegen, 2004) [pdf] - Lecture: Introduction to time-independent scattering theory
Gerrit C. Groenenboom (Nijmegen, 2004) [pdf] - The original Renner-Teller effect
Peter E. S. Wormer (University of Nijmegen, 2003) [pdf] - 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] - Lecture: Discrete variable representations
Gerrit C. Groenenboom (Nijmegen, 2001) [pdf] - Lecture: Angular momentum theory
Gerrit C. Groenenboom (Nijmegen, 1999) [pdf] - Quantum mechanical calculations on weakly interacting complexes
T. G. A. Heijmen , Ph. D. thesis (University of Nijmegen, 1998) - Computational studies of dynamical processes in weakly interacting atom-molecule complexes
G. C. M. van der Sanden , Ph. D. thesis (University of Nijmegen, 1996) - The vibrational-rotational-tunneling dynamics of Van der Waals and hydrogen bonded complexes
E. H. T. Olthof , Ph. D. thesis (University of Nijmegen, 1996) - Quasiclassical and semiclassical calculations on reactions with oriented molecules
A. J. H. M. Meijer , Ph. D. thesis (University of Nijmegen, 1996) [pdf] - Inleiding verstrooiingstheorie
J. G. Snijders (Groningen, 1995) [pdf] - The calculation of correlated frequency dependent polarizabilities and Van der Waals coefficients
H. Hettema , Ph. D. thesis (University of Nijmegen, 1993) - 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] - Quantum mechanical treatment of nonrigid molecules and Van der Waals complexes
J. W. I. van Bladel , Ph. D. thesis (University of Nijmegen, 1992) [pdf] - Dynamics of (ionic) molecular crystals and adsorbed layers
W. B. J. M. Janssen , Ph. D. thesis (University of Nijmegen, 1992) - 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] - Lecture: Molecular rotations and vibrations
Ad van der Avoird (Nijmegen, 1991) [pdf] - Dynamics of molecular crystals and adsorbed molecular layers
T. H. M. van den Berg , Ph. D. thesis (University of Nijmegen, 1991) - Lecture: Moleculaire Quantummechanica
Paul E. S. Wormer and Ad van der Avoird (Nijmegen, 1990) [pdf] - A study of the effects of intramolecular correlation on intermolecular interactions
W. Rijks , Ph. D. thesis (University of Nijmegen, 1989) - 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) - Rotation-Vibration States and Spectra of Molecular Dimers with Large Internal Motions
G. Brocks , Ph. D. thesis (University of Nijmegen, 1987) - Electron correlation and long range dispersion interactions in Van der Waals dimers
F. Visser , Ph. D. thesis (University of Nijmegen, 1985) - Cluster embedding and pseudopotentials in the Hartree-Fock-Slater-LCAO method
W. Ravenek , Ph. D. thesis (University of Nijmegen, 1984) - Magnetic spectra of the dimer O2 Ar
J. Mettes , Ph. D. thesis (University of Nijmegen, 1984) - Ab initio calculations of intermolecular forces and related properties
R. M. Berns , Ph. D. thesis (University of Nijmegen, 1981) - 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) - Ab initio calculations of molecular multipoles, polarizabilities and Van der Waals interactions
F. Mulder , Ph. D. thesis (KU Nijmegen, 1978) - Molecular orbital studies of chemisorption. Hydrogen on nickel surfaces
D. J. M. Fassaert , Ph. D. thesis (KU Nijmegen, Nijmegen, 1976) - Intermolecular forces and the group theory of many-body systems
P. E. S. Wormer , Ph. D. thesis (University of Nijmegen, 1975) [pdf] [part II] - Identiteit
A. van der Avoird (University of Nijmegen, 1973) [pdf]
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