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1994, Oxford science publications., ISBN 0198537460, viii, 196
Book
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 05/2017, Volume 8, Issue 10, pp. 2131 - 2136
Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive molecule-surface scattering especially if energy transfer involving... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ASSOCIATIVE DESORPTION | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | INITIO MOLECULAR-DYNAMICS | TRANSITION | AMMONIA-SYNTHESIS | POTENTIAL-ENERGY SURFACES | NITROGEN | DISSOCIATIVE CHEMISORPTION | WAVE BASIS-SET
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Progress in Surface Science, ISSN 0079-6816, 05/2014, Volume 89, Issue 2, pp. 161 - 217
Journal Article
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... 
QUANTUM DYNAMICS | POLYATOMIC DISSOCIATIVE CHEMISORPTION | MOLECULAR-DYNAMICS | METHANE | MOTION | H2O | CHEMICALLY ACCURATE SIMULATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HCL SCATTERING | ADSORPTION
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 08/2013, Volume 117, Issue 32, pp. 7571 - 7579
We present an ab initio potential for the H-CO(X̃(2)A') complex in which the CO bond length is varied and the long-range interactions between H and CO are... 
Potential energy | Usage | Hydrogen | Analysis | Spectrum analysis | Carbon monoxide | Research | Chemical properties | Spectroscopy | Data points | Correlation | Mathematical analysis | Two dimensional | Cobalt | Bonding | Three dimensional
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2014, Volume 113, Issue 6, p. 066103
We compare the adsorption dynamics of N(2) on the unstrained Fe(110) and on a 10% expanded Fe monolayer grown on W(110) by performing classical molecular... 
Potential energy | Chemisorption | Adsorption | Mathematical analysis | Surface chemistry | Density functional theory | Iron | Strain
Journal Article
Surface Science, ISSN 0039-6028, 2009, Volume 603, Issue 17, pp. 2742 - 2751
We present a theoretical study of the collisions of atomic oxygen with O-precovered β-cristobalite (1 0 0) surface. We have constructed a multidimensional... 
Potential energy surface | Classical trajectories | Cristobalite | Dynamics | Eley–Rideal reaction | Atomic oxygen | Density functional theory | Catalycity | Eley-Rideal reaction | PHYSICS, CONDENSED MATTER | OXYGEN RECOMBINATION | CHEMISTRY, PHYSICAL | HYPERSONIC FLOWS | MODEL | SIMULATION | SILICA SURFACES | INITIO MOLECULAR-DYNAMICS | METALS | NITROGEN | EFFICIENCY | WAVE BASIS-SET
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 17, p. 174107
Recent experiments have shown convincing evidence for nonadiabatic energy transfer from adsorbate degrees of freedom to surface electrons during the... 
adsorbed layers | adsorption | MOLECULAR-DYNAMICS | nitrogen compounds | VIBRATIONAL-EXCITATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MANY-BODY THEORY | MODEL | COLLISIONS | gold | potential energy surfaces | surface dynamics | density functional theory | molecule-surface impact | TRANSITIONS | CATALYTIC NANODIODE | CHARGE-TRANSFER | SCATTERING
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2019, Volume 150, Issue 21, p. 214302
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical... 
Potential energy | Organic chemistry | Level (quantity) | Excitation | Mathematical analysis | Cross sections
Journal Article