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Journal of physical chemistry. C, ISSN 1932-7447, 01/2018, Volume 122, Issue 3, pp. 1761 - 1769
While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has been instrumental in exploring important issues such as energy transfer... 
Physical Sciences | Chemistry | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Science & Technology - Other Topics | Chemistry, Physical | Science & Technology | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
.... We present a divide‐and‐conquer strategy that departs from the potential energy surfaces obtained by standard density functional theory with inclusion of dispersion... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Advanced energy materials, ISSN 1614-6832, 01/2019, Volume 9, Issue 1, pp. 1803035 - n/a
Journal Article
Geophysical research letters, ISSN 0094-8276, 04/2014, Volume 41, Issue 8, pp. 2858 - 2869
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 06/2019, Volume 150, Issue 21, pp. 214302 - 214302
.... Here, we focus on the NH(X3Σ−)-Ar van der Waals system. First, we have calculated a new three-dimensional Potential Energy Surface (PES... 
Potential energy | Organic chemistry | Level (quantity) | Excitation | Mathematical analysis | Cross sections
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2016, Volume 144, Issue 24, pp. 244311 - 244311
Probes of the Born-Oppenheimer potential energy surfaces governing polyatomic molecules often rely on spectroscopy for the bound regions or collision experiments in the continuum... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Potential energy | Polyatomic molecules | Ammonia | Electronic structure | Photodetachment | Kinetic energy | Collision dynamics | Index Medicus | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2016, Volume 144, Issue 10, pp. 101101 - 101101
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2016, Volume 18, Issue 36, pp. 24835 - 24840
Journal Article