(Q35782812)

10 August 2017

title

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals (English)

1 reference

density functional theory

10 August 2017

main subject

1 reference

Donald G Truhlar

3

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author name string

Jingzhi Pu

series ordinal

1

1 reference

10 August 2017

Jiali Gao

series ordinal

2

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10 August 2017

language of work or name

1 reference

1 September 2005

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10 August 2017

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10 August 2017

volume

6

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10 August 2017

issue

9

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10 August 2017

page(s)

1853-1865

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

10 August 2017

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QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water

12 July 2018

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Stereochemistry of polypeptide chain configurations

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The role and perspective of ab initio molecular dynamics in the study of biological systems

12 July 2018

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Molecular dynamics simulations of biological reactions

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The incorporation of quantum effects in enzyme kinetics modeling

12 July 2018

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Elucidating the nature of enzyme catalysis utilizing a new twist on an old methodology: quantum mechanical-free energy calculations on chemical reactions in enzymes and in aqueous solution

12 July 2018

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QM/MM study of the active site of free papain and of the NMA-papain complex.

12 July 2018

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Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.

21 January 2018

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Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

25 September 2018

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Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study.

25 September 2018

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Large Kinetic Isotope Effects in Methane Oxidation Catalyzed by Methane Monooxygenase: Evidence for C−H Bond Cleavage in a Reaction Cycle Intermediate†

25 September 2018

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

15 November 2018

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12 December 2020

Atmospheric Trends and Lifetime of CH3CCI3 and Global OH Concentrations

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12 December 2020

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

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12 December 2020

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

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12 December 2020

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

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7 January 2021

NDDO fragment self-consistent field approximation for large electronic systems

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Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

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7 January 2021

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

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Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

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7 January 2021

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

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7 January 2021

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

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7 January 2021

A Variational Definition of Electrostatic Potential Derived Charges

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7 January 2021

Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics

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7 January 2021

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

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7 January 2021

Self-Consistent Equations Including Exchange and Correlation Effects

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7 January 2021

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

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7 January 2021

Computational and Experimental Test of Steric Influence on Agostic Interactions: A Homologous Series for Ir(III)

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7 January 2021

Fast QM/MM method and its application to molecular systems

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7 January 2021

QM/MM Study of the Product−Enzyme Complex in P450camCatalysis

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7 January 2021

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

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7 January 2021

A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results

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7 January 2021

Inhomogeneous Electron Gas

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7 January 2021

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1 reference

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7 January 2021

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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7 January 2021

Density-functional thermochemistry. III. The role of exact exchange

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7 January 2021

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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7 January 2021

Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/

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7 January 2021

Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

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7 January 2021

Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals

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7 January 2021

On the Nonorthogonality Problem

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7 January 2021

Convergence acceleration of iterative sequences. the case of scf iteration

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7 January 2021

ImprovedSCF convergence acceleration

1 reference

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7 January 2021

General atomic and molecular electronic structure system

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7 January 2021

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

1 reference

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7 January 2021

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

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7 January 2021

The amide bond: pitfalls and drawbacks of the link atom scheme

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7 January 2021

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

1 reference

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7 January 2021

Identifiers

DOI

10.1002/CPHC.200400602

1 reference

10 August 2017

1 reference

10 August 2017

1 reference