(Q51711707)

10 April 2018

title

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. (English)

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10 April 2018

author

Krishnan Raghavachari

series ordinal

2

object named as

Krishnan Raghavachari

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10 April 2018

author name string

Nicholas J Mayhall

series ordinal

1

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10 April 2018

Hrant P Hratchian

series ordinal

3

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language of work or name

English

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publication date

1 March 2010

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10 April 2018

Journal of Chemical Physics

published in

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10 April 2018

volume

132

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10 April 2018

issue

11

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10 April 2018

page(s)

114107

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10 April 2018

1 reference

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1 reference

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1 reference

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

21 January 2018

1 reference

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

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1 reference

Toward a systematic molecular orbital theory for excited states

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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

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1 reference

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

21 January 2018

1 reference

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

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3315417

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10 April 2018

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10 April 2018