4.4 Article

Description of Non-Covalent Interactions in SCC-DFTB Methods

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Multidisciplinary

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Jan Rezac et al.

CHEMICAL REVIEWS (2016)

Review Chemistry, Multidisciplinary

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

Anders S. Christensen et al.

CHEMICAL REVIEWS (2016)

Article Chemistry, Multidisciplinary

Cuby: An Integrative Framework for Computational Chemistry

Jan Rezac

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

Article Chemistry, Physical

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

Anders S. Christensen et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

Jan Gerit Brandenburg et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Chemistry, Physical

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

Jan Gerit Brandenburg et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

Georg Jansen

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Chemistry, Multidisciplinary

Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

Stefan Grimme

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

Article Chemistry, Physical

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

Miho Isegawa et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Parametrization and Benchmark of DFTB3 for Organic Molecules

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Robert Sedlak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Multidisciplinary

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Stefan Grimme

CHEMISTRY-A EUROPEAN JOURNAL (2012)

Article Chemistry, Physical

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

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

Steve Kaminski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

Article Chemistry, Physical

Density-functional expansion methods: grand challenges

Timothy J. Giese et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Chemistry, Multidisciplinary

PSI4: an open-source ab initio electronic structure program

Justin M. Turney et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

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

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

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

Martin Korth et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

Martin Korth

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Energy decomposition analysis of covalent bonds and intermolecular interactions

Peifeng Su et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Biochemistry & Molecular Biology

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

James J. P. Stewart

JOURNAL OF MOLECULAR MODELING (2007)

Article Chemistry, Physical

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

B. Aradi et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

SCC-DFTB: What is the proper degree of Self-Consistency?

M. Elstner

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Dispersion treatment for NDDO-based semiempirical MO techniques

B Martin et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

Article Chemistry, Physical

Improvement of semiempirical response properties with charge-dependent response density

TJ Giese et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

An explicitly correlated second order Moller-Plesset theory using a frozen Gaussian geminal

AJ May et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

First-order intermolecular interaction energies from Kohn-Sham orbitals

A Hesselmann et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

Intermolecular forces from asymptotically corrected density functional description of monomers

AJ Misquitta et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

Empirical correction to density functional theory for van der Waals interactions

Q Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions

HL Williams et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)