(Q36858537)

16 August 2017

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry (English)

1 reference

Santhanamoorthi Nachimuthu

16 August 2017

object named as

Santhanamoorthi Nachimuthu

5

0 references

Donald Truhlar

object named as

Donald G Truhlar

7

0 references

author name string

Miho Isegawa

1

1 reference

16 August 2017

Luke Fiedler

2

1 reference

16 August 2017

Hannah R Leverentz

3

1 reference

16 August 2017

Yingjie Wang

4

1 reference

16 August 2017

Jiali Gao

6

1 reference

16 August 2017

1 January 2013

1 reference

Journal of Chemical Theory and Computation

16 August 2017

1 reference

16 August 2017

9

1 reference

16 August 2017

1

1 reference

16 August 2017

33-45

1 reference

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

16 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Polarized Molecular Orbital Model Chemistry. II. The PMO Method

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Dispersion corrections to density functionals for water aromatic interactions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Accurate description of van der Waals complexes by density functional theory including empirical corrections

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Progress toward chemical accuracy in the computer simulation of condensed phase reactions.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

DFTB+, a sparse matrix-based implementation of the DFTB method.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Theoretical analysis of the rotational barrier of ethane.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

An Efficienta PosterioriTreatment for Dispersion Interaction in Density-Functional-Based Tight Binding

20 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding

4 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

4 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

4 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3658842

Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules

4 December 2018

1 reference

12 December 2020

Structure of Isolated Tryptophyl-Glycine Dipeptide and Tryptophyl-Glycyl-Glycine Tripeptide: Ab Initio SCC-DFTB-D Molecular Dynamics Simulations and High-Level Correlated ab Initio Quantum Chemical Calculations

1 reference

12 December 2020

Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons

1 reference

12 December 2020

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films

1 reference

12 December 2020

Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT300509D

1 reference

16 August 2017

1 reference

16 August 2017

PubMed publication ID

23704835

1 reference