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2009, ISBN 9780521898638, Volume 9780521898638, x, 567
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical... 
Molecular dynamics - Computer simulation | Molecular dynamics
Book
ISSN 1463-9076, 8/2018, Volume 2, Issue 32, pp. 2886 - 2898
Ribozymes catalyze the site-specific self-cleavage of intramolecular phosphodiester bonds. Initially thought to act as metalloenzymes, they are now known to be... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 12, p. 124710
Methanol synthesis from CO and H2 over ZnO, which requires high temperatures and high pressures giving rise to a complex interplay of physical and chemical... 
Zinc oxide | Electronic structure | Reaction mechanisms | Chemical synthesis | REACTION KINETICS | METHANOL | MOLECULAR DYNAMICS METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | REACTIVITY | ADSORPTION | ELECTRONIC STRUCTURE | SIMULATION | CARBON MONOXIDE | MOLECULES | OXYGEN | DESORPTION | REDUCTION | SYNTHESIS | VACANCIES | CATALYSTS | FREE ENERGY | SURFACES | ZINC OXIDES
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2018, Volume 57, Issue 45, pp. 14792 - 14795
Messenger infrared predissociation spectroscopy is an powerful technique to investigate elusive molecules. Despite accumulating evidence that 4He‐tagging has a... 
helium microsolvation | fluxionality | tagging spectroscopy | nuclear quantum effects | protonated methane | MOLECULAR-HYDROGEN | SOLVATION | CHEMISTRY, MULTIDISCIPLINARY | INFRARED-SPECTRA | CLUSTERS | DYNAMICS | SUPERFLUIDITY | CARBONIUM-IONS | Methane | Spectrum analysis | Spectroscopy | Tagging | Marking | Helium | Hydrogen ion concentration
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2019, Volume 150, Issue 8, p. 084502
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 0163-1829, 2003, Volume 67, Issue 3, pp. 354031 - 3540311
An extensive theoretical investigation of the nonpolar (10 (1) over bar0) and (11 (2) over bar0) surfaces as well as the polar zinc-terminated (0001)-Zn and... 
PHYSICS, CONDENSED MATTER | ATOMIC GEOMETRY | PHYSICS, APPLIED | SELF-INTERACTION | OXIDE | SEMICONDUCTOR | GROUND-STATE | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | GENERALIZED GRADIENT APPROXIMATION | POLAR | III-V | ELECTRON-DIFFRACTION INTENSITIES | Physics - Materials Science
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2019, Volume 58, Issue 16, pp. 5232 - 5235
On the way to establishing biomass as a renewable and environmentally friendly source to cover the ever‐increasing global demand on energy and chemicals, one... 
reaction mechanisms | catalysis | biomass | mechanochemistry | cellobiose | 1,4-BETA-GLYCOSIDIC BOND | DEPOLYMERIZATION | HYDROLYSIS | FUTURE | CHEMISTRY, MULTIDISCIPLINARY | BIOFUELS | GLUCOSE | CELLULOSE | Cellulose | Catalysis | Depolymerization | Organic chemistry | Macromolecules | Chemical bonds | Biomass | Reaction mechanisms | Conversion | Biomass energy production | Basicity
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 01/2020, Volume 16, Issue 1, pp. 88 - 99
Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years,... 
ENERGY SURFACES |