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

News

November	2018	Links to open access discussion
October 16	2018	Phys. Rev. Lett., 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
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

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 Adrien Fredon	HG03.049	52596
MSc Matthieu Besemer	HG03.044	53037
MSc Taha Selim	HG03.044	53037
MSc Mart Simons	HG03.049	52324

Master Students

Name	Room number	Phone number +31-(0)24-36
Caroline Stadler	HG03.049	52596
Jelle Schuurman	HG03.049	52596
Arthur Christianen	HG03.042	52805
Mark Verleg
Mart Greuell	HG03.049	52596
Maxwell Painter	HG03.042	52805
Daan Snoeken	HG03.042	52805
Marijn Man	HG03.042	52805
Zeno van den Heuvel	HG03.042	52805

Bachelor Students

Name	Room number	Phone number +31-(0)24-36
Dian Schrauwen (2019)	HG03.049	52596
Merlijn Krale (2019)	HG03.042	52805
David van 't Wout (2018)
Youp Caris (2018)
Martijn Bouman (2018)
Daan Gootjes (2018)
Rudo Brus (2018)

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. 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., submitted, x (2019)   [openurl]
2. 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]
3. 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]
4. 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., online, x (2019)  [doi]
5. 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. Gørbitz
   Cryst. Growth Des., , acs.cgd.8b01655 (2019)  [doi]
6. Trapping laser excitation during collisions limits the lifetime of ultracold molecules
   Arthur Christianen, Martin W. Zwierlein, Gerrit C. Groenenboom, and Tijs Karman
   arXiv, , (2019)  [arXiv:arXiv:1905.06846]
7. 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]  ©
8. A quasiclassical method for calculating the density of states of ultracold collision complexes
   Arthur Christianen, Tijs Karman, and Gerrit C. Groenenboom
   arXiv, , arXiv:1905.06691 (2019)  [arXiv:1905.06691]
9. 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]
10. 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]
11. 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]
12. Quantum effects in small molecular systems; Concluding remarks
    Ad van der Avoird
    Faraday Discuss., 212, 603 (2018)  [doi]
13. 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]
14. 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]
15. 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]
16. 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]  ©
17. 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]
18. 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]  ©
19. 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]
20. 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]  ©
21. 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]
22. 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]
23. 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]
24. 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]
25. 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]
26. 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]
27. 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]
28. 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]
29. 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]
30. 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]
31. 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]
32. 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]
33. 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 (2017)  [doi]
34. Molden 2.0: quantum chemistry meets proteins
    Gijs Schaftenaar, Elias Vlieg, and Gert Vriend
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 789 (2017)  [doi]
35. 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]
36. 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]
37. 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]
38. 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]
39. 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]  ©
40. 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]  ©
41. 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]
42. 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]
43. Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains
    A. Fredon, T. Lamberts, and H. M. Cuppen
    Astrophys. J., 849, 125 (2017)  [doi]
44. 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]
45. 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
    J. Chem. Phys., 146, 044302 (2017)  [doi]
46. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
    G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, and M. Marsman
    J. Chem. Phys., 146, 064115 (2017)  [doi]
47. Imaging diffraction oscillations for inelastic collisions of NO radicals with He and D₂
    Tim de Jongh, Tijs Karman, Sjoerd N. Vogels, Matthieu Besemer, Jolijn Onvlee, Arthur G. Suits, James O. F. Thompson, Gerrit C. Groenenboom, Ad van der Avoird, and Sebastiaan Y. T. van de Meerakker
    J. Chem. Phys., 147, 013918 (2017)  [doi]  [pdf]  ©
48. Grain Surface Models and Data for Astrochemistry
    H. M. Cuppen, C. Walsh, T. Lamberts, D. Semenov, R. T. Garrod, E. M. Penteado, and S. Ioppolo
    Space Sci. Rev., 212, 1 (2017)  [doi]
49. Tunneling ionization of the ⁴F and ⁶D states of vanadium: Exchange blockade
    Xi Chu and Gerrit C. Groenenboom
    Phys. Rev. A, 96, 013421 (2017)  [doi]  [pdf]
50. S Structural basis for non-genuine phenolic acceptor substrate specificity of Streptomyces roseochromogenes prenyltransferase CIoQ from the ABBA/PT-barrel superfamily
    Carla Araya-Cloutier, Bianca Martens, Gijs Schaftenaar, Franziska Leipoldt, Harry Gruppen, and Jean-Paul Vincken
    PLOS ONE, 12, (2017)  [doi]
51. Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion
    J. A. van den Ende, B. Ensing, and H. M. Cuppen
    CrystEngComm, 18, 4420 (2016)  [doi]
52. Understanding the single-crystal-to-single-crystal solid-state phase transition of DL-methionine
    M. M. H. Smets, S. J. T. Brugman, E. R. H. van Eck, P. Tinnemans, H. Meekes, and H. M. Cuppen
    CrystEngComm, 18, 9363 (2016)  [doi]
53. Stark-interference of electric and magnetic dipole transitions in the A - X band of OH
    H. Christian Schewe, Dongdong Zhang, Gerard Meijer, Robert W. Field, Boris G. Sartakov, Gerrit C. Groenenboom, Ad van der Avoird, and Nicolas Vanhaecke
    Phys. Rev. Lett., 116, 153001 (2016)  [doi]  [http://link.aps.org/doi/10.1103/PhysRevLett.116.153001]  [pdf]
54. Report on the sixth blind test of organic crystal structure prediction methods
    Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, René de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W. M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniel T. de Jong, John Kendrick, Niek J. J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J. J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artem E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu, and Colin R. Groom
    Acta. Cryst. B, 72, 439 (2016)  [doi]
55. 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]
56. Imaging quantum stereodynamics through Fraunhofer scattering of NO radicals with rare gas atoms
    Jolijn Onvlee, Sean D.S. Gordon, Sjoerd N. Vogels, Thomas Auth, Tijs Karman, Bethan Nichols, Ad van der Avoird, Gerrit C. Groenenboom, Mark Brouard, and Sebastiaan Y. T. van de Meerakker
    Nature Chem., 9, 226 (2016)  [doi]  [pdf]  [Supplement]
57. Hyperfine interactions and internal rotation in methanol
    Boy Lankhaar, Gerrit C. Groenenboom, and Ad van der Avoird
    J. Chem. Phys., 145, 244301 (2016)  [doi]  [pdf]  [Supplement]  ©
58. Low-temperature chemistry between water and hydroxyl radicals: H/D isotopic effects
    T. Lamberts, G. Fedoseev, F. Puletti, S. Ioppolo, H. M. Cuppen, and H. Linnartz
    Mon. Not. R. Astron. Soc., 455, 634 (2016)  [doi]
59. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules
    Tijs Karman, Ad van der Avoird, and Gerrit C. Groenenboom
    J. Chem. Phys., 144, 121101 (2016)  [doi]  [pdf]  ©
60. A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP₂
    Knijn P. J., van Bentum P. J. M., Fang C. M., Bauhuis G. J., de Wijs G. A., and Kentgens A. P. M.
    Phys. Chem. Chem. Phys., 18, 21296 (2016)  [doi]
61. q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
    N. J. J. de Klerk, J. A. van den Ende, R. Bylsma, P. Grančič, G. A. de Wijs, H. M. Cuppen, and H. Meekes
    Cryst. Growth Des., 16, 662 (2016)  [doi]
62. Time-dependent density-functional-theory study of the suppressed tunneling ionization of vanadium
    Xi Chu and Gerrit C. Groenenboom
    Phys. Rev. A, 94, 053417 (2016)  [doi]  [pdf]
63. Contributions of inner valence molecular orbitals and multiphoton resonances to high-order-harmonic generation of N₂: A time-dependent density-functional-theory study
    Xi Chu and Gerrit C. Groenenboom
    Phys. Rev. A, 93, 013422 (2016)  [doi]  [pdf]
64. Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling
    J. Ole Brauckmann, Pegah Zolfaghari, Rene Verhoef, Enno A. Klop, Gilles A. de Wijs, and Arno P. M. Kentgens
    Macromolecules, 49, 5548 (2016)  [doi]
65. Quantum calculation of inelastic CO collisions with H. II. Pure rotational quenching of high rotational levels
    K. M. Walker, L. Song, B. H. Yang, G. C. Groenenboom, A. van der Avoird, N. Balakrishnan, R. C. Forrey, and P. C. Stancil
    Astrophys. J., 811, 27 (2015)  [doi]  [pdf]
66. Imaging resonances in low-energy NO-He inelastic collisions
    Sjoerd N. Vogels, Jolijn Onvlee, Simon Chefdeville, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker
    Science, 350, 787 (2015)  [doi]  [arXiv:arXiv:1510.00299]  [pdf]  [Supplement]
67. Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation?
    J. A. van den Ende, M.M.H. Smets, D.T. de Jong, S.J.T. Brugman, B. Ensing, P.T. Tinnemans, H. Meekes, and H. M. Cuppen
    Faraday Disc., 179, 421 (2015)  [doi]
68. Rotationally inelastic scattering of quantum-state selected ND₃ with Ar
    Ondrej Tkač, Ashim K. Saha, Jerome Loreau, David H. Parker, Ad van der Avoird, and Andrew J. Orr-Ewing
    J. Phys. Chem. A, 119, 5979 (2015)  [doi]
69. Rotationally inelastic scattering of ND₃ with H₂ as a probe of the intermolecular potential energy surface
    Ondrej Tkač, Ashim K. Saha, Jerome Loreau, Qianli Ma, Paul J. Dagdigian, David H. Parker, Ad van der Avoird, and Andrew J. Orr-Ewing
    Mol. Phys., 113, 3925 (2015)  [doi]  [http://www.tandfonline.com/eprint/QPcgammR72rjMVwS7TSM/full]
70. Rotational study of the CH₄-CO complex: millimeter-wave measurements and ab initio calculations
    L. A. Surin, I. V. Tarabukin, V. A. Panfilov, S. Schlemmer, Yu. Kalugina, A. Faure, C. Rist, and A. van der Avoird
    J. Chem. Phys., 143, 154303 (2015)  [doi]
71. Rotational study of the NH₃-CO complex: millimeter-wave measurements and ab initio calculations
    L. A. Surin, A. Potapov, A. A. Dolgov, I. V. Tarabukin, V. A. Panfilov, S. Schlemmer, Yu. Kalugina, A. Faure, and A. van der Avoird
    J. Chem. Phys., 142, 114308 (2015)  [doi]
72. Direct extraction of alignment moments from inelastic scattering images
    Arthur G. Suits, Chandan Kumar Bishwakarma, Lei Song, Gerrit C. Groenenboom, Ad van der Avoird, and David H. Parker
    J. Phys. Chem. A, 119, 5925 (2015)  [doi]  [pdf]
73. Inelastic Scattering of CO with He: polarization dependent differential state-to-state cross sections
    Lei Song, Gerrit C. Groenenboom, Ad van der Avoird, Chandan Kumar Bishwakarma, Gautam Sarma, David H. Parker, and Arthur G. Suits
    J. Phys. Chem. A, 119, 12526 (2015)  [doi]  [pdf]
74. Quantum calculation of inelastic CO collisions with H. III. Rate coefficients for Ro-vibrational transitions
    Lei Song, Naduvalath Balakrishnan, Kyle M. Walker, Phillip C. Stancil, Wing-Fai Thi, Inga Kamp, Ad van der Avoird, and Gerrit C. Groenenboom
    Astrophys. J., 813, 96 (2015)  [doi]  [pdf]
75. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms
    Lei Song, Naduvalath Balakrishnan, Ad van der Avoird, Tijs Karman, and Gerrit C. Groenenboom
    J. Chem. Phys., 142, 204303 (2015)  [doi]  [pdf]  ©
76. Understanding the Solid-State Phase Transitions of DL-Norleucine: An in Situ DSC, Microscopy, and Solid-State NMR Study
    M. M. H. Smets, S. J. T. Brugman, E. R. H. van Eck, J. A. van den Ende, H. Meekes, and H. M. Cuppen
    Cryst. Growth. Des., 15, 5157 (2015)  [doi]
77. Simulating rotationally inelastic collisions using a Direct Simulation Monte Carlo method
    O. Schullian, J. Loreau, N. Vaeck, A. van der Avoird, B. R. Heazlewood, C. J. Rennick, and T. P. Softley
    Mol. Phys., 113, 3972 (2015)  [doi]
78. Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment
    H. Christian Schewe, Qianli Ma, Nicolas Vanhaecke, Xingan Wang, Jacek Kłos, Millard H. Alexander, Sebastiaan Y. T. van de Meerakker, Gerard Meijer, Ad van der Avoird, and Paul J. Dagdigian
    J. Chem. Phys., 142, 204310 (2015)  [doi]  [pdf]  ©
79. Spectroscopic constraints on CH₃OH formation: CO mixed with CH₃OH ices towards young stellar objects
    E. M. Penteado, A. C. A. Boogert, K. M. Pontoppidan, S. Ioppolo, G. A. Blake, and H. M. Cuppen
    Mon. Not. R. Astron. Soc., 454, 531 (2015)  [doi]  [adsabs]
80. Long-timescale simulations of H₂O admolecule diffusion on Ice Ih(0001) surfaces
    A. Pedersen, L. Karssemeijer, H. M. Cuppen, and H. Jónsson
    J. Phys. Chem. C, 119, 16528 (2015)  [doi]  [arXiv:1502.04962]  [adsabs]
81. 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]
82. Resonances in rotationally inelastic scattering of NH₃ and ND₃ with H₂
    Qianli Ma, Ad van der Avoird, Jerome Loreau, Millard H. Alexander, Sebastiaan Y. T. van de Meerakker, and Paul J. Dagdigian
    J. Chem. Phys., 143, 044312 (2015)  [crossref]
83. Scattering of NH₃ and ND₃ with rare gas atoms at low collision energy
    J. Loreau and A. van der Avoird
    J. Chem. Phys., 143, 184303 (2015)  [doi]
84. Geometric, electronic, and magnetic structure of Fe_xO_y⁺ clusters
    R. Logemann, G. A. de Wijs, M. I. Katsnelson, and A. Kirilyuk
    Phys. Rev. B, 92, 144427 (2015)  [doi]
85. CO Diffusion into Amorphous H₂O Ices
    T. Lauck, L. Karssemeijer, K. Shulenberger, M. Rajappan, K. I. Oberg, and H. M. Cuppen
    Astrophys. J., 801, 118 (2015)  [doi]  [arXiv:1502.07772]  [adsabs]
86. Thermal H/D exchange in polar ice - deuteron scrambling in space
    T. Lamberts, S. Ioppolo, H. M. Cuppen, G. Fedoseev, and H. Linnartz
    Mon. Not. R. Astron. Soc., 448, 3820 (2015)  [doi]  [arXiv:1502.03584]  [adsabs]
87. 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]  ©
88. 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]  ©
89. 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]
90. 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]
91. 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]
92. Quantum dynamical resonances in low-energy CO(j = 0) + He inelastic collisions
    A. Bergeat, J. Onvlee, C. Naulin, A. van der Avoird, and M. Costes
    Nature Chem., 7, 349 (2015)  [doi]
93. 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]
94. 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]
95. 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]
96. 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]
97. 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:arXiv:1410.0492]  [pdf]
98. 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]
99. 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]
100. 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]
101. 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]
102. 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]
103. 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]
104. 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]
105. 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]
106. 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]
107. 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]
108. 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]
109. 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]
110. 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]
111. 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]
112. 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]
113. 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]
114. 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]  ©
115. Cold magnetically trapped ²D_g scandium atoms. II. Scattering dynamics
     Tijs Karman and Gerrit C. Groenenboom
     Phys. Rev. A, 90, 052702 (2014)  [doi]  [pdf]
116. 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]
117. 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]
118. 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]
119. 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]
120. 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]
121. 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]  ©
122. 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]
123. 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]
124. 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]
125. 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]
126. 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]
127. 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]  ©
128. 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]
129. 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]
130. 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]
131. 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)
132. 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]
133. 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]
134. 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]
135. 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]
136. 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]
137. 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]
138. 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]
139. 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]
140. 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]
141. 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]
142. 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]
143. 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]
144. 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]
145. 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]
146. 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]
147. 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]
148. 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]
149. 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]
150. 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]
151. Switchable Fermi surface sheets in greigite
     B. Zhang, G. A. de Wijs, and R. A. de Groot
     PHYSICAL REVIEW B, 86, 020406 (2012)  [doi]
152. 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]
153. 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]
154. 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]
155. Quantum mechanical polar surface area
     Gijs Schaftenaar and Jakob de Vlieg
     JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26, 311 (2012)  [doi]
156. 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]  ©
157. 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]
158. 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]  ©
159. 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]
160. 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]
161. 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]  ©
162. 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]  ©
163. 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]
164. 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]
165. 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]
166. 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]
167. 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]
168. 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]
169. 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]
170. 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]
171. 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]  ©
172. 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]
173. 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]
174. 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)
175. 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]
176. 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]
177. 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]
178. 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]  ©
179. 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]
180. 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]
181. Surface formation of CO₂ 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]
182. 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]
183. 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]
184. 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]
185. 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]
186. 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]
187. 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]
188. 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]
189. 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]
190. Modelling of surface chemistry on an inhomogeneous interstellar grain
     H. M. Cuppen and R. T. Garrod
     Astron. Astrophys., 529, A151 (2011)  [doi]  [adsabs]
191. 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]
192. 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]
193. 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]
194. 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]
195. 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]  ©
196. 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
   Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018)  [https://repository.ubn.ru.nl/handle/2066/190319]  [pdf]
2. Collision-induced absorption by oxygen and nitrogen molecules
   Tijs Karman , Ph. D. thesis (Radboud University Nijmegen, 2018)  [http://hdl.handle.net/2066/190319]  [pdf]
3. Unraveling molecular collisions : experiments and theory
   Jolijn Onvlee , Ph. D. thesis (Radboud University Nijmegen, 2017)  [http://hdl.handle.net/2066/162588]  [pdf]
4. Hybrid and Organic Functional Materials: A First-Principles Study
   P. Zolfaghari , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)
5. 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]
6. 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]
7. Treatise on Magnetocaloric MnFe(Si,P) Compounds: A First-principles Study
   P. Roy , Ph. D. thesis (Radboud Universiteit Nijmegen, 2016)
8. 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]
9. 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]
10. Electronic Structure Calculations of Bulk and Surfaces of Some Transition-Metal and f-Electron Compounds
    E. Torun , Ph. D. thesis (Radboud Universiteit Nijmegen, 2015)
11. 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]
12. 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]
13. 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]
14. 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]
15. Three-dimensional potentials of the X²Π state of the OH-He complex
    Dick Tanis , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2012)  [pdf]
16. Cold collision dynamics of NH radicals
    Liesbeth M. C. Janssen , Ph. D. thesis (Radboud University Nijmegen, 2012)  [pdf]
17. The photodissociation of ClO
    Marloes A. van Beek , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
18. Photodissociation of OH⁺ and H₂O⁺
    Jolijn Onvlee , Masters thesis (Molecular and Laser Physics and Theoretical Chemistry, IMM, Radboud University Nijmegen, 2011)  [pdf]
19. Photoinduced Dynamics in OH, H₂, and N₂O
    Mark P. J. van der Loo , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]  [pdf with hyperlinks]
20. A fluorescence spectrum of molecular oxygen
    H. Simeon Nieman (Radboud University Nijmegen, 2008)  [pdf]
21. The potential energy surfaces of Ga-HCN
    Vivike J. F. Lapoutre , Masters thesis (Theoretical Chemistry, IMM, Radboud University Nijmegen, 2008)  [pdf]
22. Spectroscopy and photodissociation of ClO
    Liesbeth M. C. Janssen (Radboud University Nijmegen, 2008)  [pdf]
23. Reduced dimensionality quantum reaction dynamics of OH + CH₄ → H₂O + CH₃
    Liesbeth M. C. Janssen (University of Oxford and Radboud University Nijmegen, 2008)  [pdf]
24. Theoretical study of open-shell van der Waals complexes
    Anna V. Fishchuk , Ph. D. thesis (Radboud University Nijmegen, 2008)  [pdf]
25. Nuclear motion of Van der Waals and hydrogen bonded systems
    G. W. M. Vissers , Ph. D. thesis (University of Nijmegen, 2005)  [pdf]
26. Lecture: Introduction to time-independent scattering theory
    Mark P. J. van der Loo and Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
27. Lecture: Quantum electrodynamics: one- and two-photon processes
    Gerrit C. Groenenboom (Nijmegen, 2005)  [pdf]
28. Dynamics of open-shell van der Waals complexes
    W. B. Zeimen , Ph. D. thesis (University of Nijmegen, 2004)  [pdf]
29. Lecture: Introduction to time-independent scattering theory
    Gerrit C. Groenenboom (Nijmegen, 2004)  [pdf]
30. The original Renner-Teller effect
    Peter E. S. Wormer (University of Nijmegen, 2003)  [https://www.theochem.ru.nl/~pwormer/Renner.php]  [pdf]
31. 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]
32. Lecture: Discrete variable representations
    Gerrit C. Groenenboom (Nijmegen, 2001)  [pdf]
33. Lecture: Angular momentum theory
    Gerrit C. Groenenboom (Nijmegen, 1999)  [pdf]
34. Quantum mechanical calculations on weakly interacting complexes
    T. G. A. Heijmen , Ph. D. thesis (University of Nijmegen, 1998)
35. Computational studies of dynamical processes in weakly interacting atom-molecule complexes
    G. C. M. van der Sanden , Ph. D. thesis (University of Nijmegen, 1996)
36. The vibrational-rotational-tunneling dynamics of Van der Waals and hydrogen bonded complexes
    E. H. T. Olthof , Ph. D. thesis (University of Nijmegen, 1996)
37. Quasiclassical and semiclassical calculations on reactions with oriented molecules
    A. J. H. M. Meijer , Ph. D. thesis (University of Nijmegen, 1996)  [pdf]
38. Inleiding verstrooiingstheorie
    J. G. Snijders (Groningen, 1995)  [pdf]
39. The calculation of correlated frequency dependent polarizabilities and Van der Waals coefficients
    H. Hettema , Ph. D. thesis (University of Nijmegen, 1993)
40. 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]
41. Quantum mechanical treatment of nonrigid molecules and Van der Waals complexes
    J. W. I. van Bladel , Ph. D. thesis (University of Nijmegen, 1992)
42. Dynamics of (ionic) molecular crystals and adsorbed layers
    W. B. J. M. Janssen , Ph. D. thesis (University of Nijmegen, 1992)
43. 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]
44. Lecture: Molecular rotations and vibrations
    Ad van der Avoird (Nijmegen, 1991)  [pdf]
45. Dynamics of molecular crystals and adsorbed molecular layers
    T. H. M. van den Berg , Ph. D. thesis (University of Nijmegen, 1991)
46. Lecture: Moleculaire Quantummechanica
    Paul E. S. Wormer and Ad van der Avoird (Nijmegen, 1990)  [pdf]
47. A study of the effects of intramolecular correlation on intermolecular interactions
    W. Rijks , Ph. D. thesis (University of Nijmegen, 1989)
48. 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)
49. Rotation-Vibration States and Spectra of Molecular Dimers with Large Internal Motions
    G. Brocks , Ph. D. thesis (University of Nijmegen, 1987)
50. Electron correlation and long range dispersion interactions in Van der Waals dimers
    F. Visser , Ph. D. thesis (University of Nijmegen, 1985)
51. Cluster embedding and pseudopotentials in the Hartree-Fock-Slater-LCAO method
    W. Ravenek , Ph. D. thesis (University of Nijmegen, 1984)
52. Magnetic spectra of the dimer O₂ Ar
    J. Mettes , Ph. D. thesis (University of Nijmegen, 1984)
53. Ab initio calculations of intermolecular forces and related properties
    R. M. Berns , Ph. D. thesis (University of Nijmegen, 1981)
54. 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)
55. Ab initio calculations of molecular multipoles, polarizabilities and Van der Waals interactions
    F. Mulder , Ph. D. thesis (KU Nijmegen, 1978)
56. Molecular orbital studies of chemisorption. Hydrogen on nickel surfaces
    D. J. M. Fassaert , Ph. D. thesis (KU Nijmegen, Nijmegen, 1976)
57. Intermolecular forces and the group theory of many-body systems
    P. E. S. Wormer , Ph. D. thesis (University of Nijmegen, 1975)  [pdf]  [part II]
58. Identiteit
    A. van der Avoird (University of Nijmegen, 1973)  [pdf]