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Journal of computational chemistry, ISSN 0192-8651, 2015, Volume 36, Issue 9, pp. 601 - 611
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 09/2018, Volume 122, Issue 38, pp. 8861 - 8871
... to the reaction in aqueous solution. Here, we combine the recently introduced adaptive string method and the mean reaction force method, in combination with the structural and electronic descriptors to characterize the reaction mechanism... 
TRANSMETHYLATION | TRANSITION-STATE STRUCTURES | MOLECULAR-DYNAMICS | ENERGY | ACTIVE-SITE | CHEMISTRY, PHYSICAL | QM/MM CALCULATIONS | PARAMETRIZATION | ENZYME ARCHITECTURE | EFFICIENCY | ALPHA-DEUTERIUM
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 03/2006, Volume 2, Issue 2, pp. 364 - 382
We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We... 
QUADRATIC CONFIGURATION-INTERACTION | ANO BASIS-SETS | TRANSITION-STATE GEOMETRIES | AB-INITIO METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HYBRID DFT METHODS | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | HARTREE-FOCK | GENERALIZED GRADIENT APPROXIMATION | EXCHANGE-CORRELATION FUNCTIONALS | PI-CONJUGATED SYSTEMS
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2000, Volume 113, Issue 22, pp. 9901 - 9904
A modification of the nudged elastic band method for finding minimum energy paths is presented... 
SURFACE SELF-DIFFUSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYSTEMS | MECHANISMS | H-2 | DISSOCIATIVE ADSORPTION | TRANSITION-STATE THEORY | INITIO MOLECULAR-DYNAMICS
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 05/2019, Volume 15, Issue 5, pp. 2816 - 2825
... it. In the standard method, calculating the fluctuation terms involves the diagonalization of a large matrix, which can be unfeasible for large systems with a high number of ring-polymer beads... 
CHEMISTRY, PHYSICAL | QUANTUM DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION-STATE THEORY | Organic chemistry | Computer simulation | Mathematical analysis | Rate theory | Variations | Chemical reactions | Polymers | Beads | Physics - Chemical Physics
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2008, Volume 128, Issue 13, pp. 134106 - 134106-10
A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented... 
NUDGED ELASTIC BAND | PSEUDOPOTENTIALS | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | DYNAMICS | CHEMISTRY, PHYSICAL | TRANSITION-STATES
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 134, Issue 5, pp. 054109 - 054109-11
... develops a new, practical method of computing tunneling splittings approximately by locating the dominant tunneling paths. The method grows out of our recent work... 
MONTE-CARLO | WATER DIMER | MOLECULAR-DYNAMICS | TRIMER | CHEMICAL-REACTION RATES | POTENTIAL-ENERGY SURFACE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PATH-INTEGRAL SIMULATIONS | TRANSITION-STATE THEORY | MALONALDEHYDE
Journal Article