Exploring potential energy surfaces for chemical reactions: an overview of some practical methods.
about
The lipopolysaccharide from Capnocytophaga canimorsus reveals an unexpected role of the core-oligosaccharide in MD-2 bindingConversion pathways between a fullerene and a ring among C(20) clusters by a sphere contracting walk method: Remarkable difference in local potential energy landscapes around the fullerene and the ring.Accelerating chemical reactions: exploring reactive free-energy surfaces using accelerated ab initio molecular dynamicsMultiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular MotionGauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Catalytic mechanism of human DNA polymerase lambda with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationReaction mechanism of the epsilon subunit of E. coli DNA polymerase III: insights into active site metal coordination and catalytically significant residues.Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.Growing string method with interpolation and optimization in internal coordinates: method and examples.Ethylene-styrene copolymerization with constrained geometry catalysts: a density functional study.Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation.Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods.Automated discovery of chemically reasonable elementary reaction steps.Transition state-finding strategies for use with the growing string method.Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states.Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory.Dynamical dimer method for the determination of transition states with ab initio molecular dynamics.Predicting kinetically unstable C-C bonds from the ground-state properties of a molecule.Implementation and performance of the artificial force induced reaction method in the GRRM17 program.Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives.Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method.Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3 CNO3.Dynamic exit-channel pathways of the microsolvated HOO-(H2O) + CH3Cl SN2 reaction: Reaction mechanisms at the atomic level from direct chemical dynamics simulations.Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.Using swarm intelligence for finding transition states and reaction paths.QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.Higher-accuracy schemes for approximating the Hessian from electronic structure calculations in chemical dynamics simulations.A restricted quantum reaction path Hamiltonian: theory, discrete variable representation propagation algorithm, and applications.Finding reaction paths using the potential energy as reaction coordinate.QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.The quasi-independent curvilinear coordinate approximation for geometry optimization.A doubly nudged elastic band method for finding transition states.The reaction path intrinsic reaction coordinate method and the Hamilton-Jacobi theory.An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations.
P2860
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P2860
Exploring potential energy surfaces for chemical reactions: an overview of some practical methods.
description
2003 nî lūn-bûn
@nan
2003 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
Exploring potential energy sur ...... iew of some practical methods.
@ast
Exploring potential energy sur ...... iew of some practical methods.
@en
type
label
Exploring potential energy sur ...... iew of some practical methods.
@ast
Exploring potential energy sur ...... iew of some practical methods.
@en
prefLabel
Exploring potential energy sur ...... iew of some practical methods.
@ast
Exploring potential energy sur ...... iew of some practical methods.
@en
P356
P1476
Exploring potential energy sur ...... iew of some practical methods.
@en
P2093
H Bernhard Schlegel
P304
P356
10.1002/JCC.10231
P577
2003-09-01T00:00:00Z