(Q45989298)

18 December 2017

title

Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules. (English)

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18 December 2017

2

Ekaterina Tkatchouk

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18 December 2017

Fraser Stoddart

4

object named as

J Fraser Stoddart

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18 December 2017

William Andrew Goddard III

5

object named as

William A Goddard

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18 December 2017

author name string

Diego Benitez

1

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18 December 2017

Il Yoon

3

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18 December 2017

language of work or name

English

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publication date

21 October 2008

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18 December 2017

Journal of the American Chemical Society

published in

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18 December 2017

volume

130

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18 December 2017

issue

45

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18 December 2017

page(s)

14928-14929

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18 December 2017

The isomerization equilibrium between cis and trans chloride ruthenium olefin metathesis catalysts from quantum mechanics calculations

cites work

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

A 160-kilobit molecular electronic memory patterned at 10(11) bits per square centimetre

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Spiers Memorial Lecture. Molecular mechanics and molecular electronics

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Mechanism of the aerobic oxidation of alcohols by palladium complexes of N-heterocyclic carbenes.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au (111) surfaces from molecular dynamics simulations validated with experiment.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Density Functionals with Broad Applicability in Chemistry

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

DREIDING: a generic force field for molecular simulations

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

An interdigitated functionally rigid [2]rotaxane

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Linear artificial molecular muscles.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Generalized Gradient Approximation Made Simple

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Functionally rigid bistable [2]rotaxanes

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Pseudospectral time-dependent density functional theory.

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Theoretical studies on reactions of transition-metal complexes

1 reference

11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/JA805953U

Identifiers

DOI

10.1021/JA805953U

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18 December 2017

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18 December 2017