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

News

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. ir. Gerrit C. Groenenboom	group leader	HG03.040	53034
Prof. dr. Herma M. Cuppen	professor	HG03.050	53035
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

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
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
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

Constructed by the Theoretical & Computational Chemistry Literature Database

1. 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]
2. 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]  ©
3. 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]
4. 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]
5. 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
    [arXiv:2007.01928]
6. 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]
7. 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]
8. 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., submitted, x (2020)  [arXiv:2010.10146]
9. 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]
10. 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, accepted (2020)  [doi]
11. 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 Astronomy, accepted, (2020)  [doi]
12. 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]
13. 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]
14. 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]
15. 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]
16. 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]
17. 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]
18. 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]
19. 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]
20. 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]
21. 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]
22. 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]
23. 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]
24. 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]
25. 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]  ©
26. 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]
27. 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]
28. 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]
29. 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]
30. 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]
31. 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:arXiv:1706.10236]  [pdf]
32. Quantum effects in small molecular systems; Concluding remarks
    Ad van der Avoird
    Faraday Discuss., 212, 603 (2018)  [doi]  [pdf]
33. 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]
34. 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]
35. 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]
36. 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]
37. 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]  ©
38. 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]
39. 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]  ©
40. 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]
41. 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]  ©
42. 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]
43. 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]
44. 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]
45. Correlated energy transfer in rotationally and spin-orbit inelastic collisions of NO(X,²Π_1/2,j=1/2 f) with O₂(³Σ_g^-)
    Zhi Gao, Tijs Karman, Guoqiang Tang, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    Phys. Chem. Chem. Phys., 20, 12444 (2018)  [doi]  [pdf]
46. Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water
    A. Fredon and H. M. Cuppen
    Phys. Chem. Chem. Phys., 20, 5569 (2018)  [doi]
47. 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
    P. Asselin, Y. Belkhodja, A. Jabri, A. Potapov, J. Loreau, and A. van der Avoird
    Mol. Phys., 116, 3642 (2018)  [doi]  [pdf]
48. QSAR-based molecular signatures of prenylated (iso)flavonoids underlying antimicrobial potency against and membrane-disruption in Gram positive and Gram negative bacteria
    Carla Araya-Cloutier, Jean-Paul Vincken, Milou G. M. van de Schans, Jos Hageman, Gijs Schaftenaar, Heidy M. W. den Bestens, and Harry Gruppen
    SCIENTIFIC REPORTS, 8, (2018)  [doi]
49. Near infrared overtone (v _OH = 2← 0) spectroscopy of Ne-H₂O clusters
    Michael P. Ziemkiewicz, Christian Pluetzer, Michael Wojcik, Jérôme Loreau, Ad van der Avoird, and David J. Nesbitt
    J. Chem. Phys., 146, 104204 (2017)  [doi]
50. Nuclear spin/parity dependent spectroscopy and predissociation in v _OH = 2← 0 overtone excited Ne-H₂O clusters; theory and experiment
    Michael P. Ziemkiewicz, Christian Pluetzer, Jérôme Loreau, Ad van der Avoird, and David J. Nesbitt
    J. Chem. Phys., 147, 214304 (2017)  [doi]
51. Theoretical models of Rashba spin splitting in asymmetric SrTiO₃-based heterostructures
    L. W. van Heeringen, A. McCollam, G. A. de Wijs, and A. Fasolino
    Phys. Rev. B, 95, 155134 (2017)  [doi]
52. Rotational spectroscopy of the NH₃-H₂ molecular complex
    L. A. Surin, I. V. Tarabukin, S. Schlemmer, A. A. Breier, T. F. Giesen, M. C. McCarthy, and A. van der Avoird
    Astrophys. J., 838, 27 (2017)  [doi]
53. Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
    M. M. H. Smets, E. Kalkman, P. Tinnemans, A. M. Krieger, H. Meekes, and H. M. Cuppen
    CrystEngComm, 19, 5604 (2017)  [doi]
54. Molden 2.0: quantum chemistry meets proteins
    Gijs Schaftenaar, Elias Vlieg, and Gert Vriend
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 789 (2017)  [doi]
55. Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species
    E. M. Penteado, C. Walsh, and H. M. Cuppen
    Astrophys. J., 844, 71 (2017)  [doi]
56. The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds
    Kamminga M., G.A. de Wijs, R. W. A. Havenith, G. R. Blake, and Palstra T. T. M.
    Inorg. Chem., 56, 8408 (2017)  [doi]
57. Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes
    Brian J. Levandowski, Trevor A. Hamlin, F. Matthias Bickelhaupt, and K. N. Houk
    J. Org. Chem., 82, 8668 (2017)  [doi]
58. Directly probing anisotropy in atom-molecule collisions through quantum scattering resonances
    Ayelet Klein, Yuval Shagam, Wojciech Skomorowski, Piotr S. Żuchowski, Mariusz Pawlak, Liesbeth M. C. Janssen, Nimrod Moiseyev, Sebastiaan Y. T. van de Meerakker, Ad van der Avoird, Christiane P. Koch, and Edvardas Narevicius
    Nature Phys., 13, 35 (2017)  [doi]  [arXiv:1606.04384]  [adsabs]  [pdf]
59. Potential energy and dipole moment surfaces of the triplet states of the O₂(X³Σ_g^-)-O₂(X³Σ_g^-,a¹Δ_g,b¹Σ_g⁺) complex
    Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
    J. Chem. Phys., 147, 084306 (2017)  [doi]  [pdf]  ©
60. Line-shape theory of the X³Σ_g^-→ a¹Δ_g,b¹Σ_g⁺ transitions in O₂-O₂ collision-induced absorption
    Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
    J. Chem. Phys., 147, 084307 (2017)  [doi]  [pdf]  ©
61. Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles
    K. Jarolimek, E. Hazrati, R. A. de Groot, and G. A. de Wijs
    Phys. Rev. Applied, 8, 015026 (2017)  [doi]
62. State-to-state differential cross sections for inelastic collisions of NO radicals with para-H₂ and ortho-D₂
    Zhi Gao, Sjoerd Vogels, Matthieu Besemer, Tijs Karman, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
    J. Phys. Chem. A, 121, 7446 (2017)  [doi]  [pdf]
63. Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
    A. Fredon, T. Lamberts, and H. M. Cuppen
    Astrophys. J., 849, 125 (2017)  [doi]
64. Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites
    W. M. J. Franssen, S. G. D. van Es, R. Dervicsouglu, G. A. de Wijs, and A. P. M. Kentgens
    J. Phys. Chem. Lett., 8, 61 (2017)  [doi]
65. Using a direct simulation Monte Carlo approach to model collisions in a buffer gas cell
    Maximilian Doppelbauer, Otto Schullian, Jerome Loreau, Nathalie Vaeck, Ad van der Avoird, Christopher Rennick, Timothy Softley, and Brianna Heazlewood
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68. Grain Surface Models and Data for Astrochemistry
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69. Surface astrochemistry: a computational chemistry perspective
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70. Tunneling ionization of the ⁴F and ⁶D states of vanadium: Exchange blockade
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71. 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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72. Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
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74. Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
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75. Report on the sixth blind test of organic crystal structure prediction methods
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76. Probing scattering resonances in (ultra)cold inelastic NO-He collisions
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77. Imaging quantum stereodynamics through Fraunhofer scattering of NO radicals with rare gas atoms
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78. Hyperfine interactions and internal rotation in methanol
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79. Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
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81. A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP₂
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82. q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
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83. Time-dependent density-functional-theory study of the suppressed tunneling ionization of vanadium
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84. 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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85. Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
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86. Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
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87. Imaging resonances in low-energy NO-He inelastic collisions
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88. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
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90. Rotationally inelastic scattering of ND₃ with H₂ as a probe of the intermolecular potential energy surface
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94. Inelastic Scattering of CO with He: polarization dependent differential state-to-state cross sections
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95. Quantum calculation of inelastic CO collisions with H. III. Rate coefficients for Ro-vibrational transitions
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96. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
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97. Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study
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100. Spectroscopic constraints on CH₃OH formation: CO mixed with CH₃OH ices towards young stellar objects
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102. Resolving rainbows with superimposed diffraction oscillations in NO + rare gas scattering: experiment and theory
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103. Resonances in rotationally inelastic scattering of NH₃ and ND₃ with H₂
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104. Scattering of NH₃ and ND₃ with rare gas atoms at low collision energy
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109. Quantum mechanical calculation of the collision-induced absorption spectra of N₂-N₂ with anisotropic interactions
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110. Evaluation of all-atom force fields for anthracene crystal growth
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115. The elusive S₂ State, the S₁/S₂ splitting, and the excimer states of the benzene dimer
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119. Comment on Communication: ``Benzene dimer--The free energy landscape'' [J. Chem. Phys. 139, 201102 (2013)]
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127. The interaction of OH(X²Π) with H₂: Ab initio potential energy surfaces and bound states
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143. Stripline ⁷⁵As NMR Study of Epitaxial III-V Semiconductor Al_0.5Ga_0.5As
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147. 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]
148. 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]  ©
149. 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]
150. 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]
151. 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]
152. 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)
153. 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]
154. 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]
155. 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]
156. 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]
157. 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]
158. 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]
159. 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]
160. 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]
161. 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]
162. 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]
163. 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]
164. 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]
165. 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]
166. 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]
167. 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:arXiv:1301.1931]  [pdf]  [Supplement]
168. 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]
169. 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]
170. 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]
171. 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]
172. Switchable Fermi surface sheets in greigite
     B. Zhang, G. A. de Wijs, and R. A. de Groot
     PHYSICAL REVIEW B, 86, 020406 (2012)  [doi]
173. 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]
174. 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]
175. 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, (2012)  [doi]
176. Quantum mechanical polar surface area
     Gijs Schaftenaar and Jakob de Vlieg
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26, 311 (2012)  [doi]
177. 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]  ©
178. 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:arXiv:1210.5947]  [pdf]  [Supplement]
179. 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]  ©
180. 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]
181. 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]
182. 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]  ©
183. 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]  ©
184. 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]
185. 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]
186. 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]
187. 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]
188. 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]
189. 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]
190. Control and imaging of O(¹D₂) precession
     Shiou-Min Wu, Dragana Č. Radenović, Wim J. van der Zande, Gerrit C. Groenenboom, David H. Parker, Claire Vallance, and Richard N. Zare
     Nature Chem., 3, 28 (2011)  [doi]  [pdf]
191. Optical response of the sodium alanate system: GW(0)-BSE calculations and thin film measurements
     M. J. van Setten, R. Gremaud, G. Brocks, B. Dam, G. Kresse, and G. A. de Wijs
     PHYSICAL REVIEW B, 83, 035422 (2011)  [doi]
192. Rovibrational states of the H₂O-H₂ complex; an ab initio calculation
     A. van der Avoird and D. J. Nesbitt
     J. Chem. Phys., 134, 044314 (2011)  [pdf]  ©
193. The structure-function relationship of the Aspergillus fumigatus cyp51A L98H conversion by site-directed mutagenesis: The mechanism of L98H azole resistance
     Eveline Snelders, Anna Karawajczyk, Rob J. A. Verhoeven, Hanka Venselaar, Gijs Schaftenaar, Paul E. Verweij, and Willem J. G. Melchers
     FUNGAL GENETICS AND BIOLOGY, 48, 1062 (2011)  [doi]
194. Scattering of Stark-decelerated OH radicals with rare-gas atoms
     Ludwig Scharfenberg, Koos B. Gubbels, Moritz Kirste, Gerrit C. Groenenboom, Ad van der Avoird, Gerard Meijer, and Sebastiaan Y. T. van de Meerakker
     Eur. Phys. J. D, 65, 189 (2011)  [doi]  [arXiv:1101.0948]  [pdf]
195. Line formation in solar granulation VIII. N I, NH and CN lines and the solar photospheric N abundance
     A. J. Sauval, M. Asplund, N. Grevesse, M. C. van Hemert, G. C. Groenenboom, and R. Blomme
     Astron. Astrophys., , in preparation (2011)
196. Water formation by surface O₃ hydrogenation
     C. Romanzin, S. Ioppolo, H. M. Cuppen, E. F. van Dishoeck, and H. Linnartz
     J. Chem. Phys., 134, 084504 (2011)  [doi]  [adsabs]
197. Towards the complete experiment: Measurement of S(¹D₂) polarization in correlation with single rotational states of CO(J) from the photodissociation of oriented OCS(v₂=1|JlM=111)
     M. Laura Lipciuc, T. Peter Rakitzis, W. Leo Meerts, Gerrit C. Groenenboom, and Maurice H. M. Janssen
     Phys. Chem. Chem. Phys., 13, 8549 (2011)  [doi]  [pdf]
198. Solid State Pathways towards Molecular Complexity in Space
     H. Linnartz, J.-B. Bossa, J. Bouwman, H. M. Cuppen, S. H. Cuylle, E. F. van Dishoeck, E. C. Fayolle, G. Fedoseev, G. W. Fuchs, S. Ioppolo, K. Isokoski, T. Lamberts, K. I. Oberg, C. Romanzin, E. Tenenbaum, and J. Zhen
     in: IAU Symposium, volume 280 of IAU Symposium, 390-404 (2011)  [doi]  [adsabs]
199. Cold and ultracold NH-NH collisions: The field-free case
     Liesbeth M. C. Janssen, Piotr S. Żuchowski, Ad van der Avoird, Jeremy M. Hutson, and Gerrit C. Groenenboom
     J. Chem. Phys., 134, 124309 (2011)  [doi]  [arXiv:arXiv:1012.0804]  [pdf]  ©
200. Cold and ultracold NH-NH collisions in magnetic fields
     Liesbeth M. C. Janssen, Piotr S. Żuchowski, Ad van der Avoird, Gerrit C. Groenenboom, and Jeremy M. Hutson
     Phys. Rev. A, 83, 022713 (2011)  [doi]  [arXiv:arXiv:1012.2814]  [pdf]
201. On the role of the magnetic dipolar interaction in cold and ultracold collisions: Numerical and analytical results for NH(³Σ^-) + NH(³Σ^-)
     Liesbeth M. C. Janssen, Ad van der Avoird, and Gerrit C. Groenenboom
     Eur. Phys. J. D, 65, 177 (2011)  [doi]  [arXiv:arXiv:1103.4274]  [pdf]
202. Surface formation of ceCO2 ice at low temperatures
     S. Ioppolo, Y. van Boheemen, H. M. Cuppen, E. F. van Dishoeck, and H. Linnartz
     Mon. Not. R. Astron. Soc., 413, 2281 (2011)  [doi]  [adsabs]
203. Surface formation of HCOOH at low temperature
     S. Ioppolo, H. M. Cuppen, E. F. van Dishoeck, and H. Linnartz
     Mon. Not. R. Astron. Soc., 410, 1089 (2011)  [doi]  [adsabs]
204. Surface formation routes of interstellar molecules: hydrogenation reactions in simple ices
     S. Ioppolo, H. M. Cuppen, and H. Linnartz
     Rendiconti Lincei, 22, 211 (2011)  [doi]
205. Intrinsic defects and dopants in LiNH2: a first-principles study
     E. Hazrati, G. Brocks, B. Buurman, R. A. de Groot, and G. A. de Wijs
     PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 6043 (2011)  [doi]
206. Schrödinger vergelijking voor een emmer water
     Gerrit C. Groenenboom and Ad van der Avoird
     Nederlands Tijdschrift voor Natuurkunde (Special Fysische chemie), 77, 220 (2011)  [http://www.ntvn.nl]  [pdf]
207. Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations
     Chandrakala M. Gowda, Filipe Vasconcelos, Erik Schwartz, Ernst R. H. van Eck, Martijn Marsman, Jeroen J. L. M. Cornelissen, Alan E. Rowan, Gilles A. de Wijs, and Arno P. M. Kentgens
     PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13082 (2011)  [doi]
208. Laboratory H₂O:CO₂ ice desorption data: entrapment dependencies and its parameterization with an extended three-phase model
     E. C. Fayolle, K. I. Oberg, H. M. Cuppen, R. Visser, and H. Linnartz
     Astron. Astrophys., 529, A74 (2011)  [doi]  [adsabs]
209. Mixed Magnetism for Refrigeration and Energy Conversion
     Nguyen H. Dung, Zhi Qiang Ou, Luana Caron, Lian Zhang, Dinh T. Cam Thanh, Gilles A. de Wijs, Rob A. de Groot, K. H. Jurgen Buschow, and Ekkes Bruck
     ADVANCED ENERGY MATERIALS, 1, 1215 (2011)  [doi]
210. CO ice mixed with CH₃OH: the answer to the non-detection of the 2152 cm^-1 band?
     H. M. Cuppen, E. M. Penteado, K. Isokoski, N. van der Marel, and H. Linnartz
     Mon. Not. R. Astron. Soc., 417, 2809 (2011)  [doi]  [adsabs]  [pdf]
211. Modelling of surface chemistry on an inhomogeneous interstellar grain
     H. M. Cuppen and R. T. Garrod
     Astron. Astrophys., 529, A151 (2011)  [doi]  [adsabs]
212. Product pair correlation in CH₃OH photodissociation at 157 nm: the OH+CH₃ channel
     Zhichao Chen, Andre T. J. B. Eppink, Bo Jiang, Gerrit C. Groenenboom, Xueming Yang, and David H. Parker
     Phys. Chem. Chem. Phys., 13, 2350 (2011)  [doi]  [pdf]
213. Native Defects and the Dehydrogenation of NaBH4
     Deniz Cakir, Gilles A. de Wijs, and Geert Brocks
     JOURNAL OF PHYSICAL CHEMISTRY C, 115, 24429 (2011)  [doi]
214. A rational design to create hybrid beta-sheet breaker peptides to inhibit aggregation and toxicity of amyloid-beta
     Ilona B. Bruinsma, Anna Karawajczyk, Gijs Schaftenaar, Robert M. W. de Waal, Marcel M. Verbeek, and Floris L. van Delft
     MEDCHEMCOMM, 2, 60 (2011)  [doi]
215. Photochemistry of polycyclic aromatic hydrocarbons in cosmic water ice. II. Near UV/VIS spectroscopy and ionization rates
     J. Bouwman, H. M. Cuppen, M. Steglich, L. J. Allamandola, and H. Linnartz
     Astron. Astrophys., 529, A46 (2011)  [doi]  [adsabs]
216. Producing translationally cold, ground-state CO molecules
     Janneke H. Blokland, Jens Riedel, Stephan Putzke, Boris G. Sartakov, Gerrit C. Groenenboom, and Gerard Meijer
     J. Chem. Phys., 135, 114201 (2011)  [arXiv:1109.6203]  [pdf]  ©
217. Molecular dynamics simulations of D₂O ice photodesorption
     C. Arasa, S. Andersson, H. M. Cuppen, E. F. van Dishoeck, and G. J. Kroes
     J. Chem. Phys., 134, 164503 (2011)  [doi]  [arXiv:1105.1079]  [adsabs]

Constructed by the Theoretical & Computational Chemistry Literature Database

1. Collision-induced absorption by oxygen and nitrogen molecules
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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 Karssemijer , Ph. D. thesis (Radboud University Nijmegen, 2015)  [https://repository.ubn.ru.nl/handle/2066/140203]  [pdf]
12. Molecular collisions coming into focus
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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
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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
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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/Renner.php]  [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]