DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). (Q42073025)

16 October 2017

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

1 reference

16 October 2017

3

Marcus Elstner

1 reference

16 October 2017

2

Qiang Cui

1 reference

16 October 2017

Michael Gaus

1

1 reference

16 October 2017

1 April 2012

1 reference

Journal of Chemical Theory and Computation

16 October 2017

1 reference

16 October 2017

7

1 reference

16 October 2017

4

1 reference

16 October 2017

931-948

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Are current semiempirical methods better than force fields? A study from the thermodynamics perspective.

16 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

The hydrolysis activity of adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of the transition state

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Long-distance proton transfer with a break in the bacteriorhodopsin active site.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Does water relay play an important role in phosphoryl transfer reactions? Insights from theoretical study of a model reaction in water and tert-butanol

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Extensive conformational transitions are required to turn on ATP hydrolysis in myosin.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Interactions between phosphate and water in solution: a natural bond orbital based analysis in a QM/MM framework

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Quantum mechanics simulation of protein dynamics on long timescale.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Generalized Gradient Approximation Made Simple

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Microscopic pKa analysis of Glu286 in cytochrome c oxidase (Rhodobacter sphaeroides): toward a calibrated molecular model

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Initial steps toward automating the fitting of DFTB Erep(r).

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Key role of electrostatic interactions in bacteriorhodopsin proton transfer

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Dynamics of proton transfer in bacteriorhodopsin

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Functional specificities of methylglyoxal synthase and triosephosphate isomerase: a combined QM/MM analysis

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

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

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3509502

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70

1 December 2018

1 reference

12 December 2020

Simplified method for calculating the energy of weakly interacting fragments

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

Electrostatic potentials and covalent radii

1 reference

12 December 2020

Tight-binding models and density-functional theory

1 reference

12 December 2020

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

1 reference

12 December 2020

Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin

1 reference

12 December 2020

Density-functional-based molecular-dynamics simulations of molten salts

1 reference

12 December 2020

Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions

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

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies†

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/CT100684S

1 reference

16 October 2017

1 reference

PMC publication ID

3509502

16 October 2017

PubMed publication ID

23204947

1 reference

PMC publication ID

3509502