(Q51664327)

9 April 2018

title

Alchemical derivatives of reaction energetics (English)

1 reference

6 July 2024

author

O Anatole von Lilienfeld

3

object named as

O Anatole von Lilienfeld

1 reference

9 April 2018

2

Graeme Henkelman

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9 April 2018

author name string

Daniel Sheppard

1

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9 April 2018

language of work or name

English

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publication date

1 August 2010

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9 April 2018

28 August 2010

1 reference

National Center for Biotechnology Information

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=pubmed&retmode=json&id=20815557

Journal of Chemical Physics

6 July 2024

published in

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9 April 2018

volume

133

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9 April 2018

issue

8

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9 April 2018

page(s)

084104

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9 April 2018

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

cites work

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Optimization methods for finding minimum energy paths.

21 January 2018

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Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory.

21 January 2018

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21 January 2018

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The inverse band-structure problem of finding an atomic configuration with given electronic properties

21 January 2018

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Variational particle number approach for rational compound design

21 January 2018

9

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Tuning electronic eigenvalues of benzene via doping

6 July 2024

11

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Designing Molecules by Optimizing Potentials

6 July 2024

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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

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Discontinuous nature of the exchange-correlation functional in strongly correlated systems

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Ab initiomolecular dynamics for liquid metals

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28

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths

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Mixed-metal pt monolayer electrocatalysts for enhanced oxygen reduction kinetics

6 July 2024

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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature

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37

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6 July 2024

Identifiers

DOI

10.1063/1.3474502

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9 April 2018

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9 April 2018