Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization (Q42579668)

3 November 2017

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization (English)

1 reference

3 November 2017

1

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1 June 2020

2

Marcus Elstner

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1 June 2020

3

Qiang Cui

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1 June 2020

language of work or name

English

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publication date

1 August 2015

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Journal of Chemical Physics

3 November 2017

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1 June 2020

volume

143

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1 June 2020

issue

8

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1 June 2020

page(s)

084123

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describes a project that uses

1 June 2020

Bayes' theorem

1 reference

18 June 2022

https://europepmc.org/article/PMC/4552706

inferred from PubMed Central ID database lookup

cites work

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Parametrization and Benchmark of DFTB3 for Organic Molecules

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

A Critical Assessment of Two-Body and Three-Body Interactions in Water

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Enhanced semiempirical QM methods for biomolecular interactions

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Multipolar Ewald methods, 2: applications using a quantum mechanical force field

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Density functional tight binding: values of semi-empirical methods in an ab initio era.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

The accuracy of quantum chemical methods for large noncovalent complexes.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Polarized Molecular Orbital Model Chemistry. II. The PMO Method

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Extended polarization in third-order SCC-DFTB from chemical-potential equalization

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Low-Cost Quantum Chemical Methods for Noncovalent Interactions.

28 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Accurate hydrogen bond energies within the density functional tight binding method.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Benchmark interaction energies for biologically relevant noncovalent complexes containing divalent sulfur.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Effect of the damping function in dispersion corrected density functional theory.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

QCRNA 1.0: a database of quantum calculations for RNA catalysis

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4552706

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

16 August 2018

1 reference

Density-functional expansion methods: Grand challenges

21 January 2018

1 reference

Information Theory and Statistical Mechanics

21 January 2018

1 reference

An invariant form for the prior probability in estimation problems

21 January 2018

1 reference

Equation of State Calculations by Fast Computing Machines

21 January 2018

1 reference

Further analysts of the data by akaike' s information criterion and the finite corrections

21 January 2018

1 reference

Unifying the derivations for the Akaike and corrected Akaike information criteria

21 January 2018

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

Molpro: a general-purpose quantum chemistry program package

21 January 2018

1 reference

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

21 January 2018

1 reference

Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group

21 January 2018

1 reference

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

21 January 2018

1 reference

A halogen-bonding correction for the semiempirical PM6 method

21 January 2018

1 reference

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

21 January 2018

1 reference

Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

21 January 2018

1 reference

Improvement of semiempirical response properties with charge-dependent response density

21 January 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

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

1 reference

12 December 2020

Communication: The effect of dispersion corrections on the melting temperature of liquid water

1 reference

12 December 2020

A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions

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

Identifiers

DOI

10.1063/1.4929335

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26328834%20AND%20SRC:MED&resulttype=core&format=json

1 June 2020

1 reference

0 references

1 reference

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1 June 2020

PubMed publication ID

26328834

1 reference

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