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。Extendedtight-bindingquantum chemistry methods
Christoph Bannwarth et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design
Kristian Kriz et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Fernand Spiegelman et al.
ADVANCES IN PHYSICS-X (2020)
Generalized Kohn-Sham energy decomposition analysis and its applications
Peifeng Su et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
DFTB plus , a software package for efficient approximate density functional theory based atomistic simulations
B. Hourahine et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Recent developments in the general atomic and molecular electronic structure system
Giuseppe M. J. Barca et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications
Mayu Inamori et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Structural Insights into Curli CsgA Cross-β Fibril Architecture Inspire Repurposing of Anti-amyloid Compounds as Anti-biofilm Agents
Sergei Perov et al.
PLOS PATHOGENS (2019)
Discrete π-Stacks from Self-Assembled Perylenediimide Analogues
Feng Su et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules
Arnaud Fihey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
Van Quan Vuong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
Qinghui Ge et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Extension of the D3 dispersion coefficient model
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3
Jan Rezac
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
Julian J. Kranz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Description of Non-Covalent Interactions in SCC-DFTB Methods
Vijay Madhav Miriyala et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
The n→π* Interaction
Robert W. Newberry et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Anders S. Christensen et al.
CHEMICAL REVIEWS (2016)
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang B. Schneider et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory
Daniel G. A. Smith et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
An energy decomposition analysis study for intramolecular non-covalent interaction
Peifeng Su et al.
CHEMICAL PHYSICS LETTERS (2015)
Time-dependent density-functional tight-binding method with the third-order expansion of electron density
Yoshio Nishimoto
JOURNAL OF CHEMICAL PHYSICS (2015)
Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme
Peifeng Su et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Density functional tight binding
Marcus Elstner et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Density functional tight binding: application to organic and biological molecules
Michael Gaus et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Parametrization and Benchmark of DFTB3 for Organic Molecules
Michael Gaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
Robert Sedlak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Hydrogen Bonding in the Electronic Excited State
Guang-Jiu Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2012)
Free energy decomposition analysis of bonding and nonbonding interactions in solution
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution
Jeffrey R. Reimers et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Energy decomposition analysis
Moritz von Hopffgarten et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Density-functional tight binding - an approximate density-functional theory method
Gotthard Seifert et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
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)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
Fabio Trani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Revealing Noncovalent Interactions
Erin R. Johnson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Energy decomposition analysis of covalent bonds and intermolecular interactions
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Theoretical Study of the Prion Protein Based on the Fragment Molecular Orbital Method
Takeshi Ishikawa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Approximate time-dependent density functional theory
T. A. Niehaus
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Analytical excited state forces for the time-dependent density-functional tight-binding method
D. Heringer et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
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
Yang Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
DFTB+, a sparse matrix-based implementation of the DFTB method
B. Aradi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
SCC-DFTB: What is the proper degree of Self-Consistency?
M. Elstner
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Pair interaction energy decomposition analysis
Dmitri G. Fedorov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
AJ Misquitta et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
An efficient a Posteriori treatment for dispersion interaction in density-functional-based tight binding
L Zhechkov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
YR Mo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
