(Q36148980)

12 August 2017

Towards a force field based on density fitting (English)

1 reference

12 August 2017

1 reference

Gerardo Andrés Cisneros

2

object named as

G Andrés Cisneros

1 reference

12 August 2017

Jean-Philip Piquemal

1

1 reference

12 August 2017

Peter Reinhardt

3

1 reference

12 August 2017

Nohad Gresh

4

1 reference

12 August 2017

Thomas A Darden

5

1 reference

12 August 2017

language of work or name

English

0 references

publication date

1 March 2006

1 reference

Journal of Chemical Physics

12 August 2017

1 reference

12 August 2017

124

1 reference

12 August 2017

10

1 reference

12 August 2017

104101

1 reference

Intermolecular electrostatic energies using density fitting

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080832

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080832

Density-functional exchange-energy approximation with correct asymptotic behavior

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080832

Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-beta-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080832

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080832

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2080832

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

23 September 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

Canonical Configurational Interaction Procedure

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

One- and two-electron integrals over cartesian gaussian functions

21 January 2018

1 reference

General atomic and molecular electronic structure system

21 January 2018

1 reference

Is the Hydrogen Bond in Water Dimer and Ice Covalent?

21 January 2018

1 reference

The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16542062

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16542062

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Polarization forces in water deduced from single molecule data

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16542062

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1063/1.2173256

1 reference

12 August 2017

1 reference

12 August 2017

PubMed publication ID

16542062

1 reference