(Q28828454)

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Generalized Gradient Approximation Made Simple

16 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

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

16 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Density-functional expansion methods: generalization of the auxiliary basis

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Gaussian Multipole Model (GMM)

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Spherical tensor gradient operator method for integral rotation: a simple, efficient, and extendable alternative to Slater-Koster tables

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Contracted auxiliary Gaussian basis integral and derivative evaluation

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Towards a force field based on density fitting

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Auxiliary basis expansions for large-scale electronic structure calculations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Quantentheoretische Beiträge zum Benzolproblem

3 June 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Quanstentheoretische Beiträge zum Benzolproblem

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Quantentheoretische Beiträge zum Problem der aromatischen und ungesättigten Verbindungen. III

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

An Extended Hückel Theory. I. Hydrocarbons

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

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%2FS00214-012-1145-7

Simplified LCAO Method for the Periodic Potential Problem

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Improving the orbital-free density functional theory description of covalent materials

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

A tight binding model for water.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Linear scaling density fitting.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

QCRNA 1.0: a database of quantum calculations for RNA catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Density functional approach to the frontier-electron theory of chemical reactivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Auxiliary basis sets for grid-free density functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

A semiempirical model for the two-center repulsion integrals in the NDDO approximation

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Beyond the MNDO model: Methodical considerations and numerical results

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Orthogonalization corrections for semiempirical methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models†

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Self-Consistent Polarization Density Functional Theory: Application to Argon†

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00214-012-1145-7

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4898065

Improvement of semiempirical response properties with charge-dependent response density

26 November 2018

1 reference

12 December 2020

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations

1 reference

12 December 2020

Self-consistent polarization neglect of diatomic differential overlap: application to water clusters

1 reference

12 December 2020

SCC-DFTB: what is the proper degree of self-consistency?

1 reference

12 December 2020

Improving the density functional theory description of water with self-consistent polarization

1 reference

12 December 2020

AM1* parameters for aluminum, silicon, titanium and zirconium.

1 reference

12 December 2020

Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme

1 reference

12 December 2020

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

1 reference

12 December 2020