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Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Chemistry : a European journal, 2012-08, Vol.18 (32), p.9955-9964

Grimme, Stefan

2012

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A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

The Journal of chemical physics, 2013-06, Vol.138 (24), p.244104-244104

Grimme, Stefan

2013

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Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn-Sham Density Functional Theory

Angewandte Chemie (International ed.), 2006-07, Vol.45 (27), p.4460-4464

Grimme, Stefan

2006

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Calculation of absolute molecular entropies and heat capacities made simple

Chemical science (Cambridge), 2021-03, Vol.12 (19), p.6551-6568

2021

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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (14), p.6670-6688

2011

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Extension of the D3 dispersion coefficient model

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034112-034112

2017

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

Journal of computational chemistry, 2004-09, Vol.25 (12), p.1463-1473

Grimme, Stefan

2004

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A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects

Angewandte Chemie (International ed.), 2015-10, Vol.54 (42), p.12308-12313

International ed. in English, 2015

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Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1580-1591

2013

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Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

Journal of chemical theory and computation, 2015-08, Vol.11 (8), p.3785-3801

2015

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Double-hybrid density functionals

Wiley interdisciplinary reviews. Computational molecular science, 2014-11, Vol.4 (6), p.576-600

2014

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Dispersion-Corrected Mean-Field Electronic Structure Methods

Chemical reviews, 2016-05, Vol.116 (9), p.5105-5154

2016

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Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

The Journal of chemical physics, 2003-05, Vol.118 (20), p.9095-9102

Grimme, Stefan

2003

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B97-3c: A revised low-cost variant of the B97-D density functional method

The Journal of chemical physics, 2018-02, Vol.148 (6), p.064104-064104

2018

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Effect of the damping function in dispersion corrected density functional theory

Journal of computational chemistry, 2011-05, Vol.32 (7), p.1456-1465

2011

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A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

Computational and theoretical chemistry, 2014-07, Vol.1040-1041, p.45-53

2014

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Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

The Journal of chemical physics, 2010-05, Vol.132 (18)

2010

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

The journal of physical chemistry letters, 2014-06, Vol.5 (11), p.1785-1789

2014

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Computational Chemistry: The Fate of Current Methods and Future Challenges

Angewandte Chemie International Edition, 2018-04, Vol.57 (16), p.4170-4176

International ed. in English, 2018

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From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics

Journal of the American Society for Mass Spectrometry, 2021-07, Vol.32 (7), p.1735-1751

2021

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A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.107-126

2010

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Comment on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions" by H. Jacobsen and L. Cavallo

Chemphyschem, 2012-04, Vol.13 (6), p.1407-1409

Grimme, Stefan

2012

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Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2847-2862

Grimme, Stefan

2019

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A generally applicable atomic-charge dependent London dispersion correction

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154122-154122

2019

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Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.3866-3871

2011

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Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn-Sham Density Functional Theory

Calculation of absolute molecular entropies and heat capacities made simple

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Extension of the D3 dispersion coefficient model

Accurate description of van der Waals complexes by density functional theory including empirical corrections

A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

Double-hybrid density functionals

Dispersion-Corrected Mean-Field Electronic Structure Methods

Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies

B97-3c: A revised low-cost variant of the B97-D density functional method

Effect of the damping function in dispersion corrected density functional theory

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

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

Computational Chemistry: The Fate of Current Methods and Future Challenges

From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

Comment on: "On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions" by H. Jacobsen and L. Cavallo

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

A generally applicable atomic-charge dependent London dispersion correction

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

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