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Generalized Gradient Approximation Made Simple
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Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
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March 2020 |
Interaction of the van der Waals Type Between Three Atoms
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June 1943 |
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
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July 2014 |
Density-functional tight-binding for beginners
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Van der Waals density functionals applied to solids
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DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
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Linear response time-dependent density functional theory for van der Waals coefficients
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Polarizability and volume
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March 1993 |
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
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January 2006 |
Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
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January 2007 |
Dispersion energy constants C 6 (A, B), dipole oscillator strength sums and refractivities for Li, N, O, H 2 , N 2 , O 2 , NH 3 , H 2 O, NO and N 2 O
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April 1977 |
Many-body effects of dispersion interaction
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August 2006 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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September 1998 |
Pseudospectral dipole oscillator strength distributions and some related two body interaction coefficients for H, He, Li, N, O, H 2 , N 2 , O 2 , NO, N 2 O, H 2 O, NH 3 , and CH 4
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February 1978 |
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
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May 2014 |
Computational exploration of copper catalyzed vinylogous aerobic oxidation of unsaturated compounds
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January 2021 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
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January 2004 |
Tight-binding approach to time-dependent density-functional response theory
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February 2001 |
Many-body dispersion effects in the binding of adsorbates on metal surfaces
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January 2015 |
Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems
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August 1989 |
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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June 1985 |
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
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July 2014 |
Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)
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February 2016 |
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces
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September 2015 |
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
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February 2013 |
van der Waals forces in density functional theory: a review of the vdW-DF method
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May 2015 |
An object-oriented scripting interface to a legacy electronic structure code
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January 2002 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
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October 1955 |
Long-range correlation energy calculated from coupled atomic response functions
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May 2014 |
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
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February 2014 |
An empirical method to calculate average molecular polarizabilities from the dependence of effective atomic polarizabilities on net atomic charge
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March 1993 |
Optimization of parameters for semiempirical methods I. Method
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March 1989 |
Nanoscale van der Waals interactions
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August 2009 |
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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July 2011 |
Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method †
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July 2007 |
Van der Waals Interactions in DFT Made Easy by Wannier Functions
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February 2008 |
Van der Waals interactions in DFT made easy by Wannier functions
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January 2007 |
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
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January 2016 |
Long-range correlation energy calculated from coupled atomic response functions
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January 2013 |
A fast charge-Dependent atom-pairwise dispersion correction for DFTB3
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February 2015 |
Further developments in the local-orbital density-functional-theory tight-binding method
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October 2001 |
Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
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June 2009 |
Time-dependent tight binding
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October 2001 |
Seamless and Accurate Modeling of Organic Molecular Materials
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March 2013 |
Electronic Population Analysis of Molecular Wavefunctions
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May 1967 |
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
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May 1995 |
A new empirical method to calculate average molecular polarizabilities
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November 1979 |
Van der Waals Density Functional for General Geometries
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June 2004 |
Ab initio molecular simulations with numeric atom-centered orbitals
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November 2009 |
Van der Waals interactions in solids using the exchange-hole dipole moment model
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May 2012 |
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
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July 2013 |
Sliding Mechanisms in Multilayered Hexagonal Boron Nitride and Graphene: The Effects of Directionality, Thickness, and Sliding Constraints
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March 2015 |
A post-Hartree–Fock model of intermolecular interactions
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July 2005 |
Approximate Self‐Consistent Molecular Orbital Theory. I. Invariant Procedures
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November 1965 |
Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion
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January 2014 |