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2009, 1. Aufl., ISBN 9780470373170, xii, 238
Demonstrates how anyone in math, science, and engineering can master DFT calculationsDensity functional theory (DFT) is one of the most frequently used... 
Quantum chemistry | Density functionals | Mathematical physics | Condensed Matter | Physics | SCIENCE
Book
2009, IUCr monographs on crystallography, ISBN 9780199558964, Volume 23, xi, 317
Hydrogen bond (H-bond) effects are well known: it makes sea water liquid, joins cellulose microfibrils in sequoia trees, shapes DNA into chromosomes, and... 
Hydrogen bonding | crystallography | Transition-state h-bond theory | H-bond puzzle | Equalization principle | Structural databases | Functional h-bonds | Charge-assisted h-bond | Thermodynamic databases | Electrostatic-covalent h-bond model | Resonance-assisted h-bond | Chemical leitmotifs
Book
2008, Oxford graduate texts, ISBN 0199203865, xi, 378
This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the... 
Molecular dynamics | Chemical reaction, Conditions and laws of | Physics
Book
Journal of Chemical Physics, ISSN 0021-9606, 12/2009, Volume 131, Issue 21, pp. 214106 - 214106-12
We demonstrate that the ring-polymer molecular dynamics (RPMD) method is equivalent to an automated and approximate implementation of the "Im F" version of... 
STATISTICAL-MECHANICS | APPROXIMATION | THERMAL RATE CONSTANTS | QUANTUM | NONSEPARABLE SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | KRAMERS | FORMULATION | TRANSITION-STATE THEORY
Journal Article
Current Opinion in Structural Biology, ISSN 0959-440X, 2004, Volume 14, Issue 1, pp. 70 - 75
Protein folding should be complex. Proteins organize themselves into specific three-dimensional structures, through a myriad of conformational changes. The... 
FUNNELS | ASSOCIATIVE MEMORY HAMILTONIANS | KINETICS | BIOCHEMISTRY & MOLECULAR BIOLOGY | ENERGY LANDSCAPE THEORY | GLOBULAR-PROTEINS | MODEL | SIMULATION | TRANSITION-STATE ENSEMBLE | ATOMIC-RESOLUTION | STRUCTURE PREDICTION | CELL BIOLOGY | Models, Molecular | Protein Conformation | Computer Simulation | Protein Folding | Evolution, Molecular
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 05/2007, Volume 129, Issue 17, pp. 5492 - 5502
A molecular origin of the striking rate increase observed in a reaction on water is studied theoretically. A key aspect of the on-water rate phenomenon is the... 
MOLECULAR-DYNAMICS | CYCLOADDITION REACTIONS | QUANTUM-CHEMISTRY | DIELS-ALDER REACTIONS | HYDROPHOBIC HYDRATION | HYDROGEN-BOND INTERACTIONS | AB-INITIO | PERICYCLIC-REACTIONS | COMPUTER-SIMULATIONS | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | Water | Atomic properties | Chemical properties | Research | Transition state (Chemistry) | Hydrogen bonding
Journal Article
Wiley Interdisciplinary Reviews-Computational Molecular Science, ISSN 1759-0876, 2015, Volume 5, Issue 4, pp. 324 - 343
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 20, p. 200901
Since the earliest explorations of quantum mechanics, it has been a topic of great interest that quantum tunneling allows particles to penetrate classically... 
MONTE-CARLO | PATH | WATER CLUSTERS | VIBRATION | LOCATING INSTANTONS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | QUANTUM-THEORY | ACTIVATED RATE-PROCESSES | TRANSITION-STATE THEORY | Organic chemistry | Astrochemistry | Polymers | Quantum mechanics | Quantum tunnelling
Journal Article
International Reviews in Physical Chemistry, ISSN 0144-235X, 04/2018, Volume 37, Issue 2, pp. 171 - 216
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3470 - 3477
We present a theory for ion pair dissociation and association, motivated by the concepts of Marcus theory of electron transfer. Despite the extensive research... 
CHEMICAL-REACTIONS | AQUEOUS-SOLUTIONS | EXCHANGE DYNAMICS | CONSTRAINED MOLECULAR-DYNAMICS | NMR-SPECTROSCOPY | WATER-EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REACTION-PATH | HYDRIDE TRANSFER-REACTIONS | ELECTRON-TRANSFER REACTIONS | TRANSITION-STATE THEORY
Journal Article