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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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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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Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054103-054103

2016

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Consistent structures and interactions by density functional theory with small atomic orbital basis sets

The Journal of chemical physics, 2015-08, Vol.143 (5), p.054107-054107

2015

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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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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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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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A general intermolecular force field based on tight-binding quantum chemical calculations

The Journal of chemical physics, 2017-10, Vol.147 (16), p.161708-161708

2017

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Photochemical Deracemization of Primary Allene Amides by Triplet Energy Transfer: A Combined Synthetic and Theoretical Study

Journal of the American Chemical Society, 2021-07, Vol.143 (29), p.11209-11217

2021

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Photochemical Deracemization of Chiral Alkenes via Triplet Energy Transfer

Journal of the American Chemical Society, 2022-06, Vol.144 (23), p.10133-10138

2022

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SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074109-074109

2023

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Hot exciplexes in U-shaped TADF molecules with emission from locally excited states

Nature communications, 2021-10, Vol.12 (1), p.6179-6179, Article 6179

2021

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Chiral photochemistry of achiral molecules

Nature communications, 2022-04, Vol.13 (1), p.2091-2091, Article 2091

2022

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CREST—A program for the exploration of low-energy molecular chemical space

The Journal of chemical physics, 2024-03, Vol.160 (11)

2024

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TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Wiley interdisciplinary reviews. Computational molecular science, 2021-03, Vol.11 (2), p.e1494-n/a

2021

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Enantiotopos-Selective CH Oxygenation Catalyzed by a Supramolecular Ruthenium Complex

Angewandte Chemie International Edition, 2015-01, Vol.54 (2), p.691-695

2015

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Combinations of Ethers and B(C6F5)3 Function as Hydrogenation Catalysts

Angewandte Chemie International Edition, 2013-07, Vol.52 (29), p.7492-7495

International ed. in English, 2013

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An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin‐Crossover Behavior

Angewandte Chemie International Edition, 2017-04, Vol.56 (18), p.4930-4935

International ed. in English, 2017

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Extended tight‐binding quantum chemistry methods

Wiley interdisciplinary reviews. Computational molecular science, 2021-03, Vol.11 (2), p.e1493-n/a

2021

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Enantiomerically Pure [M6L12] or [M12L24] Polyhedra from Flexible Bis(Pyridine) Ligands

Angewandte Chemie International Edition, 2014-02, Vol.53 (6), p.1693-1698

International ed. in English, 2014

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GFN2-xTBAn Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1652-1671

2019

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Diastereoselective Self‐Assembly of a Neutral Dinuclear Double‐Stranded Zinc(II) Helicate via Narcissistic Self‐Sorting

Chemistry : a European journal, 2017-09, Vol.23 (50), p.12380-12386

2017

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A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

Journal of chemical theory and computation, 2017-05, Vol.13 (5), p.1989-2009

2017

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Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (24), p.15771-15780

2015

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Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

The journal of physical chemistry letters, 2016-11, Vol.7 (22), p.4802-4808

2016

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Extension of the D3 dispersion coefficient model

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

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Dispersion-Corrected Mean-Field Electronic Structure Methods

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

A generally applicable atomic-charge dependent London dispersion correction

A general intermolecular force field based on tight-binding quantum chemical calculations

Photochemical Deracemization of Primary Allene Amides by Triplet Energy Transfer: A Combined Synthetic and Theoretical Study

Photochemical Deracemization of Chiral Alkenes via Triplet Energy Transfer

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Hot exciplexes in U-shaped TADF molecules with emission from locally excited states

Chiral photochemistry of achiral molecules

CREST—A program for the exploration of low-energy molecular chemical space

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Enantiotopos-Selective CH Oxygenation Catalyzed by a Supramolecular Ruthenium Complex

Combinations of Ethers and B(C6F5)3 Function as Hydrogenation Catalysts

An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin‐Crossover Behavior

Extended tight‐binding quantum chemistry methods

Enantiomerically Pure [M6L12] or [M12L24] Polyhedra from Flexible Bis(Pyridine) Ligands

GFN2-xTBAn Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Diastereoselective Self‐Assembly of a Neutral Dinuclear Double‐Stranded Zinc(II) Helicate via Narcissistic Self‐Sorting

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

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