Theoretical & Computational Chemistry group, Institute for Molecules and Materials, Radboud University Nijmegen

Register for the KNCV-CTC spring meeting 2021 (March 24)

News

Mar 18	2021	Radboud Network for Women Professors Prize 2021 for Jolijn Onvlee
Feb 25	2021	Nature Chemistry, metastable helium + D2 collisions
Feb 15	2021	Interview with Daria Galimberti
Feb 1	2021	Dr. Tijs Karman joins the group as a tenure tracker
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
Dr. Daria Galimberti	tenure track UD	HG03.073	52669
Dr. Tijs Karman	tenure track UD	HG03.061	52981
Prof. dr. ir. Ad van der Avoird	emeritus	HG03.044	53037
Prof. dr. F. Matthias Bickelhaupt	special appointment	HG03.345	52678

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
MSc Shrestha Banerjee	Magnetic Resonance Research Center

Master Students

Name	Room number	Phone number +31-(0)24-36
Caroline Stadler	HG03.049	52596
Jelle Schuurman	HG03.049	52596
Mart Greuell	HG03.049	52596
Steven Holleman
Arnoud Tijink
Jop Wolffs
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
Daniel Stuefer

External

Name	Position	Where
Dr. Jésus Pérez Ríos	collaborator	FHI, Berlin
MSc Ivan Batashev	PhD student	TU Delft
MSc Giorgio Colombi	PhD student	TU Delft
Ward Schaefers	master student	TU Delft

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

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

1. 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]
2. 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]
3. 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]
4. 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]
5. 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]
6. 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]
7. 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]
8. 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]
9. Vibrational spectroscopy of H₂He⁺ and D₂He⁺
   Oskar Asvany, Stephan Schlemmer, Ad van der Avoird, Tamas Szidarovszky, and Attila G. Csaszar
   J. Mol. Spectr., 377, 111423 (2021)  [doi]
10. 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]
11. 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]
12. 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]
13. 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]
14. 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]  ©
15. 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]
16. 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]
17. 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]
18. 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]
19. 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]  ©
20. 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]
21. 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]
22. 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]
23. 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]
24. 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]
25. Microwave shielding with far-from-circular polarization
    Tijs Karman
    Phys. Rev. A, 101, 042702 (2020)  [doi]
26. 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]
27. 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]
28. 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]
29. 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]
30. 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]
31. 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]
32. 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]
33. 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]
34. 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]
35. 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]
36. Microwave shielding of ultracold polar molecules with imperfectly circular polarization
    Tijs Karman and Jeremy M. Hutson
    Phys. Rev. A, 100, 052704 (2019)  [doi]
37. 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]
38. 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]
39. 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]
40. 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]
41. 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]
42. 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]
43. 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]
44. 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]
45. 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]
46. 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]  ©
47. 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]
48. 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]
49. 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]
50. 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]
51. 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]
52. 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]
53. Quantum effects in small molecular systems; Concluding remarks
    Ad van der Avoird
    Faraday Discuss., 212, 603 (2018)  [doi]  [pdf]
54. 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]
55. 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]
56. 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]
57. 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]
58. 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]
59. 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]
60. 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]
61. 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]  ©
62. 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]
63. 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]  ©
64. 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
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65. Microwave shielding of ultracold polar molecules
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66. Near-threshold bound states of the dipole-dipole interaction
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67. Collision-induced absorption by oxygen and nitrogen molecules
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68. Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules
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69. Imaging the inelastic scattering of vibrationally excited NO (v = 1) with Ar
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70. Interaction of H₂O with CO: potential energy surface, bound states and scattering calculations
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71. Observation of correlated excitations in bimolecular collisions
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72. Correlated energy transfer in rotationally and spin-orbit inelastic collisions of NO(X,²Π_1/2,j=1/2 f) with O₂(³Σ_g^-)
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73. Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water
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74. Influence of argon and D2 tagging on the hydrogen bond network in Cs+(H2O)3; kinetic trapping below 40 K
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75. 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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76. 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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77. Near infrared overtone (v _OH = 2← 0) spectroscopy of Ne-H₂O clusters
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78. Nuclear spin/parity dependent spectroscopy and predissociation in v _OH = 2← 0 overtone excited Ne-H₂O clusters; theory and experiment
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79. Theoretical models of Rashba spin splitting in asymmetric SrTiO₃-based heterostructures
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80. Rotational spectroscopy of the NH₃-H₂ molecular complex
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81. Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
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82. Molden 2.0: quantum chemistry meets proteins
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83. 2D H-Bond Network as the Topmost Skin to the Air-Water Interface
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84. Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species
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85. The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds
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86. 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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87. Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances
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88. Potential energy and dipole moment surfaces of the triplet states of the O₂(X³Σ_g^-)-O₂(X³Σ_g^-,a¹Δ_g,b¹Σ_g⁺) complex
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89. Line-shape theory of the X³Σ_g^-→ a¹Δ_g,b¹Σ_g⁺ transitions in O₂-O₂ collision-induced absorption
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90. Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles
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91. The HITRAN2016 Molecular Spectroscopic Database
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92. State-to-state differential cross sections for inelastic collisions of NO radicals with para-H₂ and ortho-D₂
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93. Combining static and dynamical approaches for infrared spectra calculations of gas phase molecules and clusters
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94. Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF (CF3) OCF2CH3) liquid as a test case
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95. Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
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96. Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites
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97. Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cell
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98. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
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99. Imaging diffraction oscillations for inelastic collisions of NO radicals with He and D₂
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100. Grain Surface Models and Data for Astrochemistry
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101. Surface astrochemistry: a computational chemistry perspective
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102. Tunneling ionization of the ⁴F and ⁶D states of vanadium: Exchange blockade
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103. 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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104. Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
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105. Understanding the single-crystal-to-single-crystal solid-state phase transition of DL-methionine
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106. Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
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107. Report on the sixth blind test of organic crystal structure prediction methods
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108. Probing scattering resonances in (ultra)cold inelastic NO-He collisions
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109. Imaging quantum stereodynamics through Fraunhofer scattering of NO radicals with rare gas atoms
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110. Hyperfine interactions and internal rotation in methanol
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111. Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
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112. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules
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113. A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP₂
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114. 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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115. q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
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116. Time-dependent density-functional-theory study of the suppressed tunneling ionization of vanadium
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117. 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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118. Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
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119. Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
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120. Imaging resonances in low-energy NO-He inelastic collisions
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121. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
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122. Rotationally inelastic scattering of quantum-state selected ND₃ with Ar
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123. Rotationally inelastic scattering of ND₃ with H₂ as a probe of the intermolecular potential energy surface
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124. Rotational study of the CH₄-CO complex: millimeter-wave measurements and ab initio calculations
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125. Rotational study of the NH₃-CO complex: millimeter-wave measurements and ab initio calculations
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126. Direct extraction of alignment moments from inelastic scattering images
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127. Inelastic Scattering of CO with He: polarization dependent differential state-to-state cross sections
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128. Quantum calculation of inelastic CO collisions with H. III. Rate coefficients for Ro-vibrational transitions
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129. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
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130. Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study
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131. Simulating rotationally inelastic collisions using a Direct Simulation Monte Carlo method
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132. Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment
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133. Spectroscopic constraints on CH₃OH formation: CO mixed with CH₃OH ices towards young stellar objects
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134. Long-timescale simulations of H₂O admolecule diffusion on Ice Ih(0001) surfaces
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135. Resolving rainbows with superimposed diffraction oscillations in NO + rare gas scattering: experiment and theory
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136. Resonances in rotationally inelastic scattering of NH₃ and ND₃ with H₂
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137. Scattering of NH₃ and ND₃ with rare gas atoms at low collision energy
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138. Geometric, electronic, and magnetic structure of Fe_xO_y⁺ clusters
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140. Thermal H/D exchange in polar ice - deuteron scrambling in space
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141. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H₂-H₂
     Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
     J. Chem. Phys., 142, 084305 (2015)  [doi]  [pdf]  ©
142. Quantum mechanical calculation of the collision-induced absorption spectra of N₂-N₂ with anisotropic interactions
     Tijs Karman, Evangelos Miliordos, Katharine L. C. Hunt, Gerrit C. Groenenboom, and Ad van der Avoird
     J. Chem. Phys., 142, 084306 (2015)  [doi]  [pdf]  ©
143. Evaluation of all-atom force fields for anthracene crystal growth
     P. Grančič, R. Bylsma, H. Meekes, and H.M. Cuppen
     Cryst. Growth Des., 15, 1625 (2015)  [doi]
144. Polymorphism of even nylons revisited through periodic quantum chemical calculations
     Daria Galimberti, Claudio Quarti, and Alberto Milani
     Polymer, 67, 167 (2015)  [crossref]
145. Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions
     G. Fedoseev, H. M. Cuppen, S. Ioppolo, T. Lamberts, and H. Linnartz
     Mon. Not. R. Astron. Soc., 448, 1288 (2015)  [doi]  [adsabs]
146. Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study
     S. Er, G. A. de Wijs, and G. Brocks
     Journal of Materials Chemistry A, 3, 7710 (2015)  [doi]
147. Quantum dynamical resonances in low-energy CO(j=0) + He inelastic collisions
     Astrid Bergeat, Jolijn Onvlee, Christian Naulin, Ad van der Avoird, and Michel Costes
     Nature Chem., 7, 349 (2015)  [doi]  [pdf]
148. The elusive S₂ State, the S₁/S₂ splitting, and the excimer states of the benzene dimer
     Franziska A. Balmer, Maria A. Trachsel, Ad van der Avoird, and Samuel Leutwyler
     J. Chem. Phys., 142, 234306 (2015)  [doi]
149. A method distinguishing between guest molecules that can form sI, sII, and sH hydrogen clathrates
     A. A. Atamas, S. W. de Leeuw, and H. M. Cuppen
     RSC Adv., 5, 26376 (2015)  [doi]
150. State-resolved diffraction oscillations imaged for inelastic collisions of NO radicals with He, Ne and Ar
     Alexander von Zastrow, Jolijn Onvlee, Sjoerd N. Vogels, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
     Nature Chem., 6, 216 (2014)  [doi]  [pdf]
151. High-resolution imaging of velocity-controlled molecular collisions using counterpropagating beams
     Sjoerd N. Vogels, Jolijn Onvlee, Alexander von Zastrow, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
     Phys. Rev. Lett., 113, 263202 (2014)  [doi]   [arXiv:1410.0492]  [pdf]
152. Comment on Communication: ``Benzene dimer--The free energy landscape'' [J. Chem. Phys. 139, 201102 (2013)]
     Ad van der Avoird, Rafał Podeszwa, Bernd Ensing, and Krzysztof Szalewicz
     J. Chem. Phys., 140, 227101 (2014)  [doi]
153. Dynamics of the α and β Polymorphs of DL-Norleucine at Different Temperatures: Sliding to a Partial Phase Transition
     J.A. van den Ende and H.M. Cuppen
     Cryst. Growth Des., 14, 3343 (2014)  [doi]
154. 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]
155. 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]
156. 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]
157. 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]
158. 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]
159. 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]
160. Polymorphism of poly (butylene terephthalate) investigated by means of periodic density functional theory calculations
     Alberto Milani and Daria Galimberti
     Macromolecules, 47, 1046 (2014)  [crossref]
161. 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]
162. 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]
163. 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]
164. 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]
165. 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]
166. 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]
167. 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]
168. 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]
169. 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]  ©
170. Cold magnetically trapped ²D_g scandium atoms. II. Scattering dynamics
     Tijs Karman and Gerrit C. Groenenboom
     Phys. Rev. A, 90, 052702 (2014)  [doi]  [pdf]
171. Cold magnetically trapped ²D_g scandium atoms. I. Interaction potential
     Tijs Karman, Xi Chu, and Gerrit C. Groenenboom
     Phys. Rev. A, 90, 052701 (2014)  [doi]  [pdf]
172. 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]
173. 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]
174. 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]
175. 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]  ©
176. Stripline ⁷⁵As NMR Study of Epitaxial III-V Semiconductor Al_0.5Ga_0.5As
     M. Goswami, P. J. Knijn, G. J. Bauhuis, J. W. G. Janssen, P. J. M. van Bentum, G. A. de Wijs, and A. P. M. Kentgens
     JOURNAL OF PHYSICAL CHEMISTRY C, 118, 13394 (2014)  [doi]
177. 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]
178. Anionogenic Mixed Valency in K_xBa_1-xO_2-δ
     Shivakumara Giriyapura, Baomin Zhang, Robert A. de Groot, Gilles A. de Wijs, Antonio Caretta, Paul H. M. van Loosdrecht, Winfried Kockelmann, Thomas T. M. Palstra, and Graeme R. Blake
     INORGANIC CHEMISTRY, 53, 496 (2014)  [doi]
179. 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]
180. 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]
181. 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]
182. 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]  ©
183. 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]
184. 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]
185. 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]
186. 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)
187. 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]
188. 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]
189. 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]
190. 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]
191. 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]
192. 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]
193. 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]
194. 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]
195. 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]
196. 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]
197. 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]
198. 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]
199. 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]
200. 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]
201. 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]
202. 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]
203. 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]
204. 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]
205. 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]
206. 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]
207. 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]
208. 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]
209. Switchable Fermi surface sheets in greigite
     B. Zhang, G. A. de Wijs, and R. A. de Groot
     PHYSICAL REVIEW B, 86, 020406 (2012)  [doi]
210. 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]
211. 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]
212. 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]
213. Quantum mechanical polar surface area
     Gijs Schaftenaar and Jakob de Vlieg
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26, 311 (2012)  [doi]
214. 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]  ©
215. 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]
216. 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]  ©
217. 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]
218. 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]
219. 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]  ©
220. 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]  ©
221. 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]
222. 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]
223. 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]
224. 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]
225. 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]
226. 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

1. Collision-induced absorption by oxygen and nitrogen molecules
   Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018)  [http://hdl.handle.net/2066/190319]  [pdf]
2. Unraveling molecular collisions : experiments and theory
   Jolijn Onvlee , Ph. D. thesis (Radboud University Nijmegen, 2017)  [http://hdl.handle.net/2066/162588]  [pdf]
3. Hybrid and Organic Functional Materials: A First-Principles Study
   P. Zolfaghari , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)
4. 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]
5. 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]
6. Treatise on Magnetocaloric MnFe(Si,P) Compounds: A First-principles Study
   P. Roy , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)
7. 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]
8. 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]
9. Electronic Structure Calculations of Bulk and Surfaces of Some Transition-Metal and f-Electron Compounds
   E. Torun , Ph. D. thesis (Radboud Universiteit Nijmegen, 2015)
10. 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]
11. 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]
12. 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]
13. 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]
14. Three-dimensional potentials of the X²Π state of the OH-He complex
    Dick Tanis , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2012)  [pdf]
15. Cold collision dynamics of NH radicals
    Liesbeth M. C. Janssen , Ph. D. thesis (Radboud University Nijmegen, 2012)  [pdf]
16. The photodissociation of ClO
    Marloes A. van Beek , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
17. Photodissociation of OH⁺ and H₂O⁺
    Jolijn Onvlee , Masters thesis (Molecular and Laser Physics and Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
18. Photoinduced Dynamics in OH, H₂, and N₂O
    Mark P. J. van der Loo , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]  [pdf with hyperlinks]
19. A fluorescence spectrum of molecular oxygen
    H. Simeon Nieman (Radboud University Nijmegen, 2008)  [pdf]
20. The potential energy surfaces of Ga-HCN
    Vivike J. F. Lapoutre , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2008)  [pdf]
21. Spectroscopy and photodissociation of ClO
    Liesbeth M. C. Janssen (Radboud University Nijmegen, 2008)  [pdf]
22. Reduced dimensionality quantum reaction dynamics of OH + CH₄ → H₂O + CH₃
    Liesbeth M. C. Janssen (University of Oxford and Radboud University Nijmegen, 2008)  [pdf]
23. Theoretical study of open-shell van der Waals complexes
    Anna V. Fishchuk , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]
24. Nuclear motion of Van der Waals and hydrogen bonded systems
    G. W. M. Vissers , Ph. D. thesis (University of Nijmegen, 2005)  [pdf]
25. Lecture: Introduction to time-independent scattering theory
    Mark P. J. van der Loo and Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
26. Lecture: Quantum electrodynamics: one- and two-photon processes
    Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
27. Dynamics of open-shell van der Waals complexes
    W. B. Zeimen , Ph. D. thesis (University of Nijmegen, 2004)  [pdf]
28. Lecture: Introduction to time-independent scattering theory
    Gerrit C. Groenenboom (Nijmegen, 2004)  [pdf]
29. The original Renner-Teller effect
    Peter E. S. Wormer (University of Nijmegen, 2003)  [https://www.theochem.ru.nl/~pwormer]  [pdf]
30. 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]
31. Lecture: Discrete variable representations
    Gerrit C. Groenenboom (Nijmegen, 2001)  [pdf]
32. Lecture: Angular momentum theory
    Gerrit C. Groenenboom (Nijmegen, 1999)  [pdf]
33. Quantum mechanical calculations on weakly interacting complexes
    T. G. A. Heijmen , Ph. D. thesis (University of Nijmegen, 1998)
34. Computational studies of dynamical processes in weakly interacting atom-molecule complexes
    G. C. M. van der Sanden , Ph. D. thesis (University of Nijmegen, 1996)
35. The vibrational-rotational-tunneling dynamics of Van der Waals and hydrogen bonded complexes
    E. H. T. Olthof , Ph. D. thesis (University of Nijmegen, 1996)
36. Quasiclassical and semiclassical calculations on reactions with oriented molecules
    A. J. H. M. Meijer , Ph. D. thesis (University of Nijmegen, 1996)  [pdf]
37. Inleiding verstrooiingstheorie
    J. G. Snijders (Groningen, 1995)  [pdf]
38. The calculation of correlated frequency dependent polarizabilities and Van der Waals coefficients
    H. Hettema , Ph. D. thesis (University of Nijmegen, 1993)
39. 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]
40. Quantum mechanical treatment of nonrigid molecules and Van der Waals complexes
    J. W. I. van Bladel , Ph. D. thesis (University of Nijmegen, 1992)
41. Dynamics of (ionic) molecular crystals and adsorbed layers
    W. B. J. M. Janssen , Ph. D. thesis (University of Nijmegen, 1992)
42. 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]
43. Lecture: Molecular rotations and vibrations
    Ad van der Avoird (Nijmegen, 1991)  [pdf]
44. Dynamics of molecular crystals and adsorbed molecular layers
    T. H. M. van den Berg , Ph. D. thesis (University of Nijmegen, 1991)
45. Lecture: Moleculaire Quantummechanica
    Paul E. S. Wormer and Ad van der Avoird (Nijmegen, 1990)  [pdf]
46. A study of the effects of intramolecular correlation on intermolecular interactions
    W. Rijks , Ph. D. thesis (University of Nijmegen, 1989)
47. 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)
48. Rotation-Vibration States and Spectra of Molecular Dimers with Large Internal Motions
    G. Brocks , Ph. D. thesis (University of Nijmegen, 1987)
49. Electron correlation and long range dispersion interactions in Van der Waals dimers
    F. Visser , Ph. D. thesis (University of Nijmegen, 1985)
50. Cluster embedding and pseudopotentials in the Hartree-Fock-Slater-LCAO method
    W. Ravenek , Ph. D. thesis (University of Nijmegen, 1984)
51. Magnetic spectra of the dimer O₂ Ar
    J. Mettes , Ph. D. thesis (University of Nijmegen, 1984)
52. Ab initio calculations of intermolecular forces and related properties
    R. M. Berns , Ph. D. thesis (University of Nijmegen, 1981)
53. 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)
54. Ab initio calculations of molecular multipoles, polarizabilities and Van der Waals interactions
    F. Mulder , Ph. D. thesis (KU Nijmegen, 1978)
55. Molecular orbital studies of chemisorption. Hydrogen on nickel surfaces
    D. J. M. Fassaert , Ph. D. thesis (KU Nijmegen, Nijmegen, 1976)
56. Intermolecular forces and the group theory of many-body systems
    P. E. S. Wormer , Ph. D. thesis (University of Nijmegen, 1975)  [pdf]  [part II]
57. Identiteit
    A. van der Avoird (University of Nijmegen, 1973)  [pdf]