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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
INORGANIC CHEMISTRY, ISSN 0020-1669, 10/2015, Volume 54, Issue 20, pp. 9948 - 9961
Over the past several decades, tremendous efforts have been invested in finding molecules that display slow relaxation of magnetization and hence act as... 
ZERO-FIELD | ATOMS LI | ENERGY | SPIN | ZETA VALENCE QUALITY | COMPLEXES | STATE PERTURBATION-THEORY | THEORETICAL-ANALYSIS | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR | Molecular dynamics | Research
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2014, Volume 141, Issue 3, p. 34305
The full dimensional potential energy surfaces of the 2A′ and 2A′′ electronic components of X̃2ΠiSiCCl have been computed using explicitly correlated coupled... 
or physical chemistry | Chemical Sciences | Theoretical and | EXCITATION | POTENTIAL ENERGY | SPECTROSCOPY | ABSORPTION SPECTRA | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | EMISSION SPECTRA | COMPARATIVE EVALUATIONS | ENERGY LEVELS | DIPOLE MOMENTS | VARIATIONAL METHODS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2001, Volume 105, Issue 46, pp. 10525 - 10537
Extensive ab initio calculations have been performed using the 6-31G(d,p) and 6-311++G(2d,2p) basis sets for several possible structures of water clusters... 
Physiological aspects | Oxygen | Water chemistry | Research | Chemistry, Physical and theoretical | Hydrogen
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 9, pp. 1787 - 1795
The absorption and fluorescence spectra of poly­(p-phenylenevinylene) (PPV) oligomers with up to seven repeat units were theoretically investigated using the... 
OPTIMIZATIONS | EXCITATIONS | CC2 | SURFACE-HOPPING PROGRAM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BAND SHAPES | CONJUGATED POLYMER | NEWTON-X | TORSIONAL POTENTIALS | EXCITED-STATES | ELECTRONIC-STRUCTURE | Fluorescence | Analysis | Absorption spectra | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2001, Volume 105, Issue 47, pp. 10739 - 10746
Different measures of H-bond strength based on X−H proton donating bond properties and on parameters of H···Y distance (Y−proton acceptor within X−H···Y H... 
DOT-H-B | SHIFT INTERACTION TENSORS | CRYSTAL-STRUCTURE | STATE NMR-SPECTROSCOPY | GAS-PHASE | DIHYDROGEN BONDS | CHEMISTRY, PHYSICAL | O-H | PROTON-TRANSFER | SOLID-STATE | ANION MODEL SYSTEM | Protons | Physiological aspects | Research | Chemistry, Physical and theoretical | Hydrogen bonding
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2006, Volume 115, Issue 4, pp. 227 - 245
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2006, Volume 115, Issue 2, pp. 77 - 85
A new formalism for quantum mechanical / molecular mechanical (QM/MM) dynamics of chemical species in solution has been developed, which does not require the... 
Theoretical and Computational Chemistry | Chemistry | Inorganic Chemistry | Physical Chemistry | Organic Chemistry | CU2 | FORCE | CHEMISTRY, PHYSICAL | WATER EXCHANGE | HYDRATED IONS | METAL-IONS | SOLVATION | TURBOMOLE | PROGRAM | AQUEOUS-SOLUTION | INSIGHTS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 39, pp. 25164 - 25168
Photochemical reactions of tris(salicylideneaniline) were explored by theoretical investigation of relevant potential energy profiles using ab initio methods.... 
C-3H | SALICYLIDENE METHYLAMINE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | PROTON-TRANSFER | EMISSION | DERIVATIVES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2015, Volume 17, Issue 27, pp. 17646 - 17660
Based on a newly developed algorithm to compute global nonadiabatic switching probability by using only electronic adiabatic potential energy surfaces and... 
Azo Compounds - chemistry | Models, Theoretical | Quantum Theory | Isomerism | Molecular Dynamics Simulation | Photochemical Processes
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 05/2019, Volume 723, pp. 155 - 159
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2016, Volume 120, Issue 27, pp. 5125 - 5135
We performed a full coordinated run of the Grid-Empowered Molecular Simulator (GEMS) to the end of performing a dynamics investigation of the C (3P0) + CH+ (X... 
Molecular dynamics | Chemical reactions | Usage | Research | Chemistry, Physical and theoretical
Journal Article