(Q51549381)

6 April 2018

title

QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. (English)

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author

Krishnan Raghavachari

5

object named as

Krishnan Raghavachari

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author name string

Hrant P Hratchian

1

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Aliaksandr V Krukau

2

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Priya V Parandekar

3

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Michael J Frisch

4

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language of work or name

English

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publication date

1 July 2011

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6 April 2018

Journal of Chemical Physics

published in

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volume

135

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issue

1

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page(s)

014105

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

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

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

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Identifiers

DOI

10.1063/1.3603450

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6 April 2018

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6 April 2018