(Q36508381)

14 August 2017

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters (English)

1 reference

14 August 2017

James J P Stewart

1 reference

14 August 2017

28 November 2012

1 reference

Journal of Molecular Modeling

14 August 2017

1 reference

14 August 2017

1 reference

14 August 2017

1 reference

14 August 2017

1-32

1 reference

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

14 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Application of the PM6 method to modeling the solid state

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

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=3536963

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=3536963

The Cambridge Structural Database: a quarter of a million crystal structures and rising

30 September 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

30 September 2017

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

The Protein Data Bank: a computer-based archival file for macromolecular structures

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Application of the PM6 method to modeling proteins

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydroc

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3536963

Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

21 September 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

Ground states of molecules. 38. The MNDO method. Approximations and parameters

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

Optimization of parameters for semiempirical methods I. Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

A halogen-bonding correction for the semiempirical PM6 method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

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

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00894-012-1667-X

Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23187683

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Nucleophilic attack on phosphate diesters: a density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23187683

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

An improved set of mndo parameters for sulfur

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23187683

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S00894-012-1667-X

1 reference

14 August 2017

1 reference

PMC publication ID

3536963

14 August 2017

PubMed publication ID

23187683

1 reference

PMC publication ID

3536963