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Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Angewandte Chemie International Edition, 2017-09, Vol.56 (37), p.11011-11018

International ed. in English, 2017

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Pentafluorocyclopropanation of (Hetero)arenes Using Sulfonium Salts: Applications in Late‐Stage Functionalization

Angewandte Chemie International Edition, 2023-08, Vol.62 (35), p.e202306764-n/a

International ed. in English, 2023

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5‐(Trifluorovinyl)dibenzothiophenium Triflate: Introducing the 1,1,2‐Trifluoroethylene Tether in Drug‐Like Structures

Chemistry : a European journal, 2023-03, Vol.29 (18), p.e202203966-n/a

2023

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A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

Molecules (Basel, Switzerland), 2020-11, Vol.25 (21), p.5176

2020

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In‐Fjord Substitution in Expanded Helicenes: Effects of the Insert on the Inversion Barrier and Helical Pitch

Chemistry : a European journal, 2021-09, Vol.27 (53), p.13358-13366

2021

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Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept

Journal of the American Chemical Society, 2014-11, Vol.136 (47), p.16626-16634

2014

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An incremental correlation approach to excited state energies based on natural transition/localized orbitals

The Journal of chemical physics, 2011-01, Vol.134 (3), p.034122-034122-8

2011

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Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage

Chemical communications (Cambridge, England), 2017, Vol.53 (87), p.11933-11936

2017

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Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

Nature communications, 2024-01, Vol.15 (1), p.411-411, Article 411

2024

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Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

Physical chemistry chemical physics : PCCP, 2019-03, Vol.21 (11), p.5989-5998

2019

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Internal dynamics and guest binding of a sterically overcrowded host

Chemical science (Cambridge), 2016-01, Vol.7 (7), p.4676-4684

2016

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High-Accuracy Computation of Reaction Barriers in Enzymes

Angewandte Chemie (International ed.), 2006-10, Vol.45 (41), p.6856-6859

2006

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Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation

Scientific reports, 2017-05, Vol.7 (1), p.2069-12, Article 2069

2017

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Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

The Journal of chemical physics, 2008-01, Vol.128 (2), p.025104-025104

2008

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Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-04, Vol.128 (16), p.3205-3211

2024

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Calculation of smooth potential energy surfaces using local electron correlation methods

The Journal of chemical physics, 2006-11, Vol.125 (18), p.184110-184110-9

2006

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Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods

Journal of chemical theory and computation, 2023-11, Vol.19 (22), p.8223-8233

2023

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The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis

Journal of chemical information and modeling, 2023-05, Vol.63 (10), p.3118-3127

2023

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Critical Assessment of RAFT Equilibrium Constants: Theory Meets Experiment

Macromolecular theory and simulations, 2020-09, Vol.29 (5), p.n/a

2020

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A push-and-pull model for allosteric anion binding in cage complexes

Physical chemistry chemical physics : PCCP, 2012-10, Vol.14 (37), p.12746-12749

2012

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All That Binds Is Not GoldThe Relative Weight of Aurophilic Interactions in Complex Formation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (34), p.6918-6925

2018

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Visualizing dispersion interactions through the use of local orbital spaces

Journal of computational chemistry, 2017-01, Vol.38 (1), p.15-23

2017

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The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design

Science (American Association for the Advancement of Science), 2016-08, Vol.353 (6299), p.594-598

2016

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Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds

Angewandte Chemie International Edition, 2023-09, Vol.62 (36), p.e202304163-n/a

International ed. in English, 2023

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Manganese(I)‐Catalyzed Dispersion‐Enabled C−H/C−C Activation

Chemistry : a European journal, 2017-04, Vol.23 (23), p.5443-5447

2017

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Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Pentafluorocyclopropanation of (Hetero)arenes Using Sulfonium Salts: Applications in Late‐Stage Functionalization

5‐(Trifluorovinyl)dibenzothiophenium Triflate: Introducing the 1,1,2‐Trifluoroethylene Tether in Drug‐Like Structures

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

In‐Fjord Substitution in Expanded Helicenes: Effects of the Insert on the Inversion Barrier and Helical Pitch

Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept

An incremental correlation approach to excited state energies based on natural transition/localized orbitals

Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage

Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

Internal dynamics and guest binding of a sterically overcrowded host

High-Accuracy Computation of Reaction Barriers in Enzymes

Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach

Calculation of smooth potential energy surfaces using local electron correlation methods

Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods

The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis

Critical Assessment of RAFT Equilibrium Constants: Theory Meets Experiment

A push-and-pull model for allosteric anion binding in cage complexes

All That Binds Is Not GoldThe Relative Weight of Aurophilic Interactions in Complex Formation

Visualizing dispersion interactions through the use of local orbital spaces

The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design

Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds

Manganese(I)‐Catalyzed Dispersion‐Enabled C−H/C−C Activation

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