(Q36236259)

12 August 2017

Collective many-body van der Waals interactions in molecular systems (English)

1 reference

12 August 2017

O Anatole von Lilienfeld

series ordinal

2

object named as

O Anatole von Lilienfeld

1 reference

12 August 2017

Robert A DiStasio

1

1 reference

PMCID

3443155

12 August 2017

Alexandre Tkatchenko

series ordinal

3

1 reference

PMCID

3443155

12 August 2017

language of work or name

English

0 references

publication date

24 August 2012

1 reference

Proceedings of the National Academy of Sciences of the United States of America

12 August 2017

1 reference

12 August 2017

109

1 reference

12 August 2017

37

1 reference

12 August 2017

14791-14795

1 reference

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Current status of the AMOEBA polarizable force field

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

The anticancer agent ellipticine unwinds DNA by intercalative binding in an orientation parallel to base pairs

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Empirical force fields for biological macromolecules: overview and issues.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Force fields for protein simulations

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Evidence for van der Waals adhesion in gecko setae

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Generalized Gradient Approximation Made Simple

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

The anticancer drug ellipticine forms covalent DNA adducts, mediated by human cytochromes P450, through metabolism to 13-hydroxyellipticine and ellipticine N2-oxide

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Accurate and efficient method for many-body van der Waals interactions.

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Many-body effects of dispersion interaction.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

Polymorphism of paracetamol: relative stabilities of the monoclinic and orthorhombic phases inferred from topological pressure-temperature and temperature-volume phase diagrams.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443155

A fifth-order perturbation comparison of electron correlation theories

22 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1208121109

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1208121109

Long range interactions in nanoscale science

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1073%2FPNAS.1208121109

A second generation distributed point polarizable water model

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22923693

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Dispersion interaction in hydrogen-chain models

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22923693

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1073/PNAS.1208121109

1 reference

12 August 2017

0 references

1 reference

12 August 2017

1 reference

PMCID

3443155