(Q51896520)

17 April 2018

title

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. (English)

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5

Thom Vreven

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17 April 2018

Krishnan Raghavachari

3

object named as

Krishnan Raghavachari

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17 April 2018

author name string

Hrant P Hratchian

1

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17 April 2018

Priya V Parandekar

2

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17 April 2018

Michael J Frisch

4

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17 April 2018

language of work or name

English

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publication date

1 January 2008

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17 April 2018

Journal of Chemical Physics

published in

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17 April 2018

volume

128

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issue

3

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17 April 2018

page(s)

034107

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17 April 2018

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

cites work

1 reference

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

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Computer simulations of enzyme catalysis: methods, progress, and insights

21 January 2018

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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

21 January 2018

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Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization

21 January 2018

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Classical polarization in hybrid QM/MM methods.

21 January 2018

1 reference

Fast fragments: the development of a parallel effective fragment potential method.

21 January 2018

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Modeling styrene-styrene interactions

21 January 2018

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The effective fragment potential: small clusters and radial distribution functions

21 January 2018

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Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

21 January 2018

1 reference

Direct calculation of electron density in density-functional theory

21 January 2018

1 reference

The Design of a Next Generation Force Field: The X-POL Potential

21 January 2018

1 reference

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

21 January 2018

1 reference

Exploring potential energy surfaces for chemical reactions: an overview of some practical methods

21 January 2018

1 reference

Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer

21 January 2018

1 reference

Toward a systematic molecular orbital theory for excited states

21 January 2018

1 reference

The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

21 January 2018

1 reference

QM/MM Methods for Biological Systems

21 January 2018

1 reference

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

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

21 January 2018

1 reference

The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

21 January 2018

1 reference

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2814164

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17 April 2018

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17 April 2018