(Q51543504)

6 April 2018

title

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach. (English)

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Michael A Bellucci

1

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David F Coker

series ordinal

2

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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

4

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page(s)

044115

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6 April 2018

The First Synthesis of a Daphnane Diterpene: The Enantiocontrolled Total Synthesis of (+)-Resiniferatoxin

cites work

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A biomimetic approach to the rocaglamides employing photogeneration of oxidopyryliums derived from 3-hydroxyflavones

21 January 2018

1 reference

Enantioselective photocycloaddition mediated by chiral Brønsted acids: asymmetric synthesis of the rocaglamides

21 January 2018

1 reference

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method.

21 January 2018

1 reference

Ab initio global potential-energy surface for H5(+) --> H3(+) + H2.

21 January 2018

1 reference

Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks. II. Numerical application of the method

21 January 2018

1 reference

Cis-->trans, trans-->cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting.

21 January 2018

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Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points

21 January 2018

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21 January 2018

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Electrochromic modulation of excited-state intramolecular proton transfer: the new principle in design of fluorescence sensors

21 January 2018

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Ground- and excited-state proton transfer reaction of 3-hydroxyflavone in dimyristoylphosphatidylcholine liposome membrane

21 January 2018

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Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.

21 January 2018

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Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

21 January 2018

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Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians

21 January 2018

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Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

21 January 2018

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Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3610907

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6 April 2018

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6 April 2018