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Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Angewandte Chemie International Edition, 2022-10, Vol.61 (42), p.e202205735-n/a

International ed. in English, 2022

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Extension and evaluation of the D4 London-dispersion model for periodic systems

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.8499-8512

2020

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Modeling TADF in organic emitters requires a careful consideration of the environment and going beyond the Franck-Condon approximation

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (18), p.12454-12469

Mewes, Jan-Michael

2018

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Exclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12

Angewandte Chemie International Edition, 2021-03, Vol.60 (14), p.7703-7709

International ed. in English, 2021

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Comment on “The Nature of Chalcogen‐Bonding‐Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite‐Temperature Effects Restores the Agreement Between Experiment and Theory

Angewandte Chemie International Edition, 2021-06, Vol.60 (24), p.13144-13149

International ed. in English, 2021

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NBN‐ and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems

Chemistry : a European journal, 2024-05, Vol.30 (27), p.e202400320-n/a

2024

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Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas

Angewandte Chemie International Edition, 2020-12, Vol.59 (52), p.23636-23640

International ed. in English, 2020

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Copernicium: A Relativistic Noble Liquid

Angewandte Chemie International Edition, 2019-12, Vol.58 (50), p.17964-17968

International ed. in English, 2019

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Oganesson Is a Semiconductor: On the Relativistic Band‐Gap Narrowing in the Heaviest Noble‐Gas Solids

Angewandte Chemie International Edition, 2019-10, Vol.58 (40), p.14260-14264

International ed. in English, 2019

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BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction

Journal of the American Chemical Society, 2020-06, Vol.142 (25), p.11072-11083

2020

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Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (4), p.2548-2563

2016

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How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene‐Containing Oligoacenes: A Combined Experimental and Theoretical Investigation

Chemistry : a European journal, 2017-04, Vol.23 (21), p.5104-5116

2017

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PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet–Triplet Gaps with Chemical Accuracy from Open-Shell Kohn–Sham Reaction-Field Calculations

The journal of physical chemistry letters, 2021-09, Vol.12 (35), p.8470-8480

2021

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Accurate elemental boiling points from first principles

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (41), p.2441-245

2020

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On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (2), p.1644-1654

2017

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Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5446-5464

2015

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Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO)

The journal of physical chemistry letters, 2024-03, Vol.15 (9), p.2462-2469

2024

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Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

Journal of chemical theory and computation, 2023-11, Vol.19 (22), p.8097-8107

2023

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Charge‐Transfer Transitions Govern the Reactivity and Photophysics of Vicinally Diphosphanyl‐Substituted Diborapentacenes

Chemistry : a European journal, 2022-11, Vol.28 (64), p.e202202234-n/a

2022

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From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium

The Journal of chemical physics, 2022-08, Vol.157 (6), p.064304-064304

2022

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On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (24), p.12393-12406

2014

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Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (33), p.1848-1858

2019

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Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

The Journal of chemical physics, 2015-11, Vol.143 (20), p.204104-204104

2015

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It’s Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals

Journal of the American Chemical Society, 2022-01, Vol.144 (1), p.485-494

2022

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Eliminating the Reverse ISC Bottleneck of TADF Through Excited State Engineering and Environment‐Tuning Toward State Resonance Leading to Mono‐Exponential Sub‐µs Decay. High OLED External Quantum Efficiency Confirms Efficient Exciton Harvesting

Advanced functional materials, 2022-08, Vol.32 (34), p.n/a

2022

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Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Extension and evaluation of the D4 London-dispersion model for periodic systems

Modeling TADF in organic emitters requires a careful consideration of the environment and going beyond the Franck-Condon approximation

Exclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12

Comment on “The Nature of Chalcogen‐Bonding‐Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite‐Temperature Effects Restores the Agreement Between Experiment and Theory

NBN‐ and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems

Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas

Copernicium: A Relativistic Noble Liquid

Oganesson Is a Semiconductor: On the Relativistic Band‐Gap Narrowing in the Heaviest Noble‐Gas Solids

BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene‐Containing Oligoacenes: A Combined Experimental and Theoretical Investigation

PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet–Triplet Gaps with Chemical Accuracy from Open-Shell Kohn–Sham Reaction-Field Calculations

Accurate elemental boiling points from first principles

On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO)

Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

Charge‐Transfer Transitions Govern the Reactivity and Photophysics of Vicinally Diphosphanyl‐Substituted Diborapentacenes

From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium

On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

It’s Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals

Eliminating the Reverse ISC Bottleneck of TADF Through Excited State Engineering and Environment‐Tuning Toward State Resonance Leading to Mono‐Exponential Sub‐µs Decay. High OLED External Quantum Efficiency Confirms Efficient Exciton Harvesting

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