Theoretical & Computational Chemistry group, Institute for Molecules and Materials, Radboud University Nijmegen
Register for the KNCV-CTC spring meeting 2021 (March 24)
Theme 1 seminar by Daria Galimberti (March 2, 2021, 16:00)
News
Feb 25 | 2021 | Nature Chemistry, metastable helium + D2 collisions |
Feb 1 | 2021 | Dr. Tijs Karman joins the group as a tenure tracker |
January 12 | 2021 | Natural Sciences, Para-ortho H2 conversion |
Nov 30 | 2020 | Clara Immerwahr Award 2021 for Daria Galimberti |
Nov 16 | 2020 | Nature Astronomy, Glycine formation (IMM news) |
November 3 | 2020 | We now have a wiki and a gitlab group |
November 2 | 2020 | Dr. Daria Galimberti joins the group as tenure tracker |
July 17 | 2020 | Science, CO+CO (IMM news) |
May 11 | 2020 | Nature Chemistry, NO(v=10)+Ar |
May 8 | 2020 | Science, NO+He (IMM news) |
Nov 11 | 2019 | Arthur Christianen wins Shell Graduation Prize for Physics |
Oct 8 | 2019 | Nature Communications, Thermoelastic microactuator |
Sept 17 | 2019 | Physical Review Letters, NaK+NaK |
July 1 | 2019 | Herma Cuppen Professor by special appointment in Simulation of Restructuring in Molecular Solids at UvA |
April 25 | 2019 | J. Phys. Chem. Lett., NO(v=10)+Ar |
November | 2018 | Links to open access discussion |
October 16 | 2018 | Physical Review Letters, Microwave shielding of ultracold polar molecules - postdoc project Tijs Karman in Durham |
September 28 | 2018 | PhD graduation of Dr. Mireille Smets |
April 9 | 2018 | Nature Chemistry, Collision induced absorption, O2+O2, N2 |
April 6 | 2018 | PhD graduation Dr. Tijs Karman |
February 19 | 2018 | Nature Chemistry, NO-O2 product pairs |
February 19 | 2018 | Nature Chemistry, NO-H2 challenge of the gold standard |
January 30 | 2018 | Nature Astronomy, Methanol (ScienceDaily) |
January 16 | 2018 | Physical Review Letters, NH3+NH3 in Molecular Synchrotron |
January 15 | 2018 | Rubicon grant for Dr. Tijs Karman |
January 1 | 2018 | Gijs Schaftenaar, author of MOLDEN, joined our group |
January 1 | 2018 | Herma Cuppen appointed Professor of Computational Chemistry |
Feburary 10 | 2017 | PhD graduation Dr. Jolijn Onvlee |
January | 2017 | Nature Physics, Merged beam penning ionization |
December 8 | 2016 | J. Phys. Chem. Lett.: Methylammonium Lead Halide Perovskites |
October 31 | 2016 | Nature Chemistry: NO+Rg stereodynamics |
October 17 | 2016 | Nature Physics: He*+H2 |
October 13 | 2016 | Boy Lankhaar wins 1st prize KNCV Golden Master |
October 18 | 2016 | PhD graduation Dr. Pegah Zolfaghari |
October 10 | 2016 | PhD graduation Dr. Prasenjit Roy |
September 26 | 2016 | PhD graduation Dr. Joost A. van den Ende |
September 19 | 2016 | PhD graduation Dr. Eduardo Penteado |
April | 2016 | Physical Review Letters: OH electric and magnetic dipole moment |
March 3 | 2016 | PhD graduation Dr. Lei Song |
November | 2015 | Science: He+NO resonances |
May 12 | 2015 | PhD graduation Dr. leendertjan Karssemijer |
March | 2015 | Nature Chemistry: He+CO resonances |
December | 2014 | Physical Review Letters: Ne/Ar+NO diffraction oscillations |
September | 2014 | Nature Chemistry: Azide-alkyne cycloaddition |
July | 2014 | The ESM and theoretical chemistry groups merge |
March | 2014 | Liesbeth Janssen wins NTvN prize |
February | 2014 | Nature Chemistry: He/Ne+NO, diffraction oscillations |
November | 2013 | Chemical Reviews: Kinetic Monte Carlo |
June 13 | 2013 | PhD graduation Dr. Dennis L. A. G. Grimminck |
April | 2013 | Angewandte Chemie: Benzene dimer |
February | 2013 | Physical Review Letters: ultracold NH+NH |
June | 2012 | Summerschool: Chemistry and Infrared Spectroscopy of Interstellar Dust |
November | 2012 | Science: OH+NO |
December | 2012 | Prof. dr. Matthias Bickelhaupt special appointment Professor of Theoretical Organic Chemistry |
April 25 | 2012 | PhD graduation Dr. Liesbeth M. C. Janssen |
April | 2012 | Prof. dr. ir. Gerrit C. Groenenboom: appointed Professor of Theoretical Chemistry |
January | 2011 | Nature Chemistry: O(1D2) imaging |
November | 2010 | Dr. Herma Cuppen: VIDI Grant "Kinetics in Soft Molecular Layers" |
October | 2010 | Dr. Herma Cuppen: ERC Starting Grant "Kinetics in Soft Molecular Layers" |
The group (April 2012)

Staff
Name | Position | Room number | Phone number +31-(0)24-36 |
Anja Föllings | secretary | HG03.041 | 52572 |
Prof. dr. Herma M. Cuppen | group leader | HG03.050 | 53035 |
Prof. dr. ir. Gerrit C. Groenenboom | group leader | HG03.040 | 53034 |
Dr. ir. Gilles A. de Wijs | UD | HG03.045 | 52984 |
Dr. Gijs Schaftenaar | researcher | HG03.047 | 52211 |
Prof. dr. F. Matthias Bickelhaupt | special appointment | HG03.345 | 52678 |
Prof. dr. ir. Ad van der Avoird | emeritus | HG03.044 | 53037 |
Dr. Daria Galimberti | tenure track UD | HG03.073 | |
Dr. Tijs Karman | tenure track UD |
Visitors
Name | Room number | Phone number +31-(0)24-36 |
Postdoc
Jiao He |
PhD Students
Name | Room number | Phone number +31-(0)24-36 |
MSc Mart Simons | HG03.049 | 52324 |
MSc Saba Ghasemlou | HG03.049 | 52594 |
MSc Adrien Fredon | HG03.049 | 52211 |
MSc Matthieu Besemer | HG03.044 | 53037 |
MSc Taha Selim | HG03.044 | 53037 |
MSc Marijn Man | HG03.042 | 52805 |
MSc Kim Steenbakkers | (FELIX) |
Master Students
Name | Room number | Phone number +31-(0)24-36 |
Arnoud Tijink | ||
Caroline Stadler | HG03.049 | 52596 |
Jelle Schuurman | HG03.049 | 52596 |
Mart Greuell | HG03.049 | 52596 |
Steven Holleman | ||
Zeno van den Heuvel | HG03.042 | 52805 |
Etienne Walraven | HG03.042 | 52805 |
Jacqueline Zeitler | HG03.042 | 52805 |
Bachelor Students
Name | Room number | Phone number +31-(0)24-36 |
Jeltje Boschman | ||
Lieke Geessinck | ||
Jelle Merz | HG03.042 | 52805 |
Dian Schrauwen (2019) | HG03.049 | 52596 |
Nicky van Saane (2019) | HG03.047 | 52211 |
Merlijn Krale (2019) | HG03.042 | 52805 |
Former group members
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
Secretary: Anja Föllings, e-mail: A.Follings@science.ru.nl, room number HG03.041, 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
Secretary: Anja Föllings, e-mail: A.Follings@science.ru.nl, room number HG03.041, phone +31-24.365.2572
Constructed by the Theoretical & Computational Chemistry Literature Database
Search: avoird|bickelhaupt|cuppen|groenenboom|schaftenaar|wijs|wormer|karman|galimberti AND 2012|2013|2014|2015|2016|2017|2018|2019|2020|2021|2022
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- Para-ortho hydrogen conversion: solving a 90-year old mystery
Xia Zhang, Tijs karman, Gerrit C. Groenenboom, and Ad van der Avoird
Natural Sciences, 1, 1 (2021) [doi] [https://onlinelibrary.wiley.com/doi/epdf/10.1002/ntls.10002] [pdf] [Supplement] - 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., accepted, x (2021) [crossref] - 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] - Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites
H. Grüninger, M. Bokdam, N. Leupold, P. Tinnemans, R. Moos, G. A. de Wijs, F. Panzer, and A. P. M. Kentgens
J. Phys. Chem. C, 125, 1742 (2021) [doi] - Quantification of the Role of Chemical Desorption in Molecular Clouds
A. Fredon, A. K. Radchenko, and H. M. Cuppen
Acc. Chem. Res., , acs.accounts.0c00636 (2021) [doi] - 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., submitted, x (2021) [openurl] - Vibrational spectroscopy of H2He+ and D2He+
Oskar Asvany, Stephan Schlemmer, Ad van der Avoird, Tamas Szidarovszky, and Attila G. Csaszar
J. Mol. Spectr., accepted, x (2021) [crossref] - 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
(2021) [arXiv:2102.04365] - 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] - 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] - 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, Yu. 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] - 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
(2020) [arXiv:2007.01928] - 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
M. A. J. Simons, T. Lamberts, and H. M. Cuppen
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, online (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] - Microwave shielding with far-from-circular polarization
Tijs Karman
Phys. Rev. A, 101, 042702 (2020) [doi] - A non-energetic mechanism for glycine formation in the interstellar medium
S. Ioppolo, G. Fedoseev, K. Chuang, H. M. Cuppen, A. R. Clements, M. Jin, R. T. Garrod, D. Qasim, V. Kofman, E. F. van Dishoeck, and H. Linnartz
Nature Astron., 5, 197–205 (2020) [doi] - 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, 528–534 (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 Tijdschrijft 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] - 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, JF Babb, and HR Sadeghpour
Mon. Not. R. Astron. Soc., 482, 1330 (2019) [openurl] - Robust thermoelastic microactuator based on an organic molecular crystal
Y. Duan, S. Semin, P. Tinnemans, H. Cuppen, J. Xu, and T. Rasing
Nature Comm., 10, 4573 (2019) [doi] [pdf] - 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
The Journal of Chemical Physics, 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] [arXiv:1905.06846] [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] [arXiv:1905.06691] [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. 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] - Collision-induced absorption by oxygen and nitrogen molecules
Tijs Karman , Ph. D. thesis [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
Alexander Kamasah, Hongwei Li, Jolijn Onvlee, Ad van der Avoird, David H. Parker, and Arthur G. Suits
Chem, Phys. Lett., 692, 124 (2018) [doi] [pdf] - Interaction of H2O with CO: potential energy surface, bound states and scattering calculations
Y. N. Kalugina, A. Faure, A. van der Avoird, K. Walker, and F. Lique
Phys. Chem. Chem. Phys., 20, 5469 (2018) [doi] [pdf] - 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] [http://rdcu.be/HlB9] [pdf] [Supplement] - Correlated energy transfer in rotationally and spin-orbit inelastic collisions of NO(X,2Π1/2,j=1/2 f) with O2(3Σg-)
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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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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. 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] - 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] - Astrochemistry and Astrobiology
V. Wakelam, E. Herbst, and H.M. Cuppen
in: Physical Chemistry in Action, chapter Astrochemistry: Synthesis and Modelling, I.W.M. Smith, C.S. Cockell, and S. Leach, editors (Springer London, 2013ISBN 9783642317293) - 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] - 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]
Constructed by the Theoretical & Computational Chemistry Literature Database
Search: pr:tc-imm
Search: pr:tc-imm
- Collision-induced absorption by oxygen and nitrogen molecules
Tijs Karman , Ph. D. thesis [http://hdl.handle.net/2066/190319] [pdf] - Unraveling molecular collisions : experiments and theory
Jolijn Onvlee , Ph. D. thesis [http://hdl.handle.net/2066/162588] [pdf] - Hybrid and Organic Functional Materials: A First-Principles Study
P. Zolfaghari , Ph. D. thesis - Exploring polymorphism in molecular crystals with a computational approach: phase transitions and energy landscapes
Joost A. van den Ende , Ph. D. thesis [https://repository.ubn.ru.nl/handle/2066/159290] [pdf] - Ab initio study of inelastic collision processed for astronomical applications
Lei Song , Ph. D. thesis [http://hdl.handle.net/2066/155534] [pdf] - Treatise on Magnetocaloric MnFe(Si,P) Compounds: A First-principles Study
P. Roy , Ph. D. thesis - Probing the chemistry of molecular clouds and young stellar objects, combining models with observational and experimental data
Eduardo Monfardini Penteado , Ph. D. thesis [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 - 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 [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 [pdf] - Three-dimensional potentials of the X2Π state of the OH-He complex
Dick Tanis , Masters thesis [pdf] - Cold collision dynamics of NH radicals
Liesbeth M. C. Janssen , Ph. D. thesis [pdf] - The photodissociation of ClO
Marloes A. van Beek , Masters thesis [pdf] - Photodissociation of OH+ and H2O+
Jolijn Onvlee , Masters thesis [pdf] - Photoinduced Dynamics in OH, H2, and N2O
Mark P. J. van der Loo , Ph. D. thesis [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 [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 [pdf] - Nuclear motion of Van der Waals and hydrogen bonded systems
G. W. M. Vissers , Ph. D. thesis [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 [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) [https://www.theochem.ru.nl/~pwormer/Renner.php] [pdf] - Theory and calculations on the Herzberg states of the oxygen molecule
M. C. G. N. van Vroonhoven , Ph. D. thesis [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 - Computational studies of dynamical processes in weakly interacting atom-molecule complexes
G. C. M. van der Sanden , Ph. D. thesis - The vibrational-rotational-tunneling dynamics of Van der Waals and hydrogen bonded complexes
E. H. T. Olthof , Ph. D. thesis - Quasiclassical and semiclassical calculations on reactions with oriented molecules
A. J. H. M. Meijer , Ph. D. thesis [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 - 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 - Dynamics of (ionic) molecular crystals and adsorbed layers
W. B. J. M. Janssen , Ph. D. thesis - 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 - 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 - Theoretical approach to the optical, thermodynamic and magnetic properties of solid nitrogen and solid oxygen
A. P. J. Jansen , Ph. D. thesis - Rotation-Vibration States and Spectra of Molecular Dimers with Large Internal Motions
G. Brocks , Ph. D. thesis - Electron correlation and long range dispersion interactions in Van der Waals dimers
F. Visser , Ph. D. thesis - Cluster embedding and pseudopotentials in the Hartree-Fock-Slater-LCAO method
W. Ravenek , Ph. D. thesis - Magnetic spectra of the dimer O2 Ar
J. Mettes , Ph. D. thesis - Ab initio calculations of intermolecular forces and related properties
R. M. Berns , Ph. D. thesis - Hartree-Fock-Slater studies of bonding to transition metals: surfaces and complexes, chemisorption of acetylene
P. J. M. Geurts , Ph. D. thesis - Ab initio calculations of molecular multipoles, polarizabilities and Van der Waals interactions
F. Mulder , Ph. D. thesis - Molecular orbital studies of chemisorption. Hydrogen on nickel surfaces
D. J. M. Fassaert , Ph. D. thesis - Intermolecular forces and the group theory of many-body systems
P. E. S. Wormer , Ph. D. thesis [pdf] [part II] - Identiteit
A. van der Avoird (University of Nijmegen, 1973) [pdf]
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