(Q36456083)

14 August 2017

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations (English)

1 reference

14 August 2017

Donald G Truhlar

3

0 references

author name string

Luke Fiedler

series ordinal

1

1 reference

PMC publication ID

3518311

14 August 2017

Jiali Gao

series ordinal

2

1 reference

14 August 2017

3 March 2011

1 reference

Journal of Chemical Theory and Computation

14 August 2017

1 reference

14 August 2017

7

1 reference

14 August 2017

4

1 reference

14 August 2017

852-856

1 reference

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

14 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

The Design of a Next Generation Force Field: The X-POL Potential

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

Incorporation of a QM/MM buffer zone in the variational double self-consistent field method

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3518311

30 September 2017

Identifiers

DOI

10.1021/CT1006373

1 reference

14 August 2017

1 reference

PMC publication ID

3518311

14 August 2017

PubMed publication ID

23236264

1 reference

PMC publication ID

3518311