Jan-Michael Mewes
Jan-Michael Mewes
Mulliken Center for Theoretical Chemistry, Bonn University, Germany
Verified email at - Homepage
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
S Grimme, A Hansen, S Ehlert, JM Mewes
The Journal of Chemical Physics 154 (6), 2021
Best‐practice DFT protocols for basic molecular computational chemistry
M Bursch, JM Mewes, A Hansen, S Grimme
Angewandte Chemie International Edition 61 (42), e202205735, 2022
Extension and evaluation of the D4 London-dispersion model for periodic systems
E Caldeweyher, JM Mewes, S Ehlert, S Grimme
Physical Chemistry Chemical Physics 22 (16), 8499-8512, 2020
Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution
JM Mewes, ZQ You, M Wormit, T Kriesche, JM Herbert, A Dreuw
The Journal of Physical Chemistry A 119 (21), 5446-5464, 2015
On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory
JM Mewes, V Jovanović, CM Marian, A Dreuw
Physical Chemistry Chemical Physics 16 (24), 12393-12406, 2014
On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground-and excited states in solution
JM Mewes, JM Herbert, A Dreuw
Physical Chemistry Chemical Physics 19 (2), 1644-1654, 2017
Excitons in poly (para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations
SA Mewes, JM Mewes, A Dreuw, F Plasser
Physical Chemistry Chemical Physics 18 (4), 2548-2563, 2016
Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
ZQ You, JM Mewes, A Dreuw, JM Herbert
The Journal of Chemical Physics 143 (20), 2015
BNB-doped phenalenyls: modular synthesis, optoelectronic properties, and one-electron reduction
AS Scholz, JG Massoth, M Bursch, JM Mewes, T Hetzke, B Wolf, M Bolte, ...
Journal of the American Chemical Society 142 (25), 11072-11083, 2020
Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures
A Dreuw, PHP Harbach, JM Mewes, M Wormit
Theoretical Chemistry Accounts 125, 419-426, 2010
Modeling TADF in organic emitters requires a careful consideration of the environment and going beyond the Franck–Condon approximation
JM Mewes
Physical Chemistry Chemical Physics 20 (18), 12454-12469, 2018
How Boron Doping Shapes the Optoelectronic Properties of Canonical and Phenylene‐Containing Oligoacenes: A Combined Experimental and Theoretical Investigation
S Kirschner, JM Mewes, M Bolte, HW Lerner, A Dreuw, M Wagner
Chemistry–A European Journal 23 (21), 5104-5116, 2017
Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory
L Trombach, S Ehlert, S Grimme, P Schwerdtfeger, JM Mewes
Physical Chemistry Chemical Physics 21 (33), 18048-18058, 2019
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
L Kunze, A Hansen, S Grimme, JM Mewes
The Journal of Physical Chemistry Letters 12 (35), 8470-8480, 2021
Mechanism of the photoinduced uncaging reaction of puromycin protected by a 6-nitroveratryloxycarbonyl group
J Kohl-Landgraf, F Buhr, D Lefrancois, JM Mewes, H Schwalbe, A Dreuw, ...
Journal of the American Chemical Society 136 (9), 3430-3438, 2014
Copernicium: a relativistic noble liquid
JM Mewes, OR Smits, G Kresse, P Schwerdtfeger
Angewandte Chemie International Edition 58 (50), 17964-17968, 2019
Excitation energy transfer and carotenoid radical cation formation in light harvesting complexes—A theoretical perspective
M Wormit, PHP Harbach, JM Mewes, S Amarie, J Wachtveitl, A Dreuw
Biochimica et Biophysica Acta (BBA)-Bioenergetics 1787 (6), 738-746, 2009
Solid oganesson via a many-body interaction expansion based on relativistic coupled-cluster theory and from plane-wave relativistic density functional theory
P Jerabek, OR Smits, JM Mewes, KA Peterson, P Schwerdtfeger
The Journal of Physical Chemistry A 123 (19), 4201-4211, 2019
Oganesson Is a Semiconductor: On the Relativistic Band‐Gap Narrowing in the Heaviest Noble‐Gas Solids
JM Mewes, P Jerabek, OR Smits, P Schwerdtfeger
Angewandte Chemie International Edition 58 (40), 14260-14264, 2019
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