Recent and Important Publications (all)

• Kunze|Froitzheim, Hansen, Grimme, Mewes; JPCL, 2024
  ”ΔDFT Predicts Inverted Singlet–Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches” (ChemRxiv)

• Kunze|Froitzheim, Herbert, Grimme, Mewes; JPCA, 2024
  ”Benchmarking Charge-Transfer Excited States in TADF Emitters:∆ DFT outperforms TD-DFT for Emission Energies” (ChemRxiv)

• Scholz, Massoth, Stoess, Bolte, Braun, Lerner, Mewes, Wagner, Froitzheim; ChemEuJ, 2024
  ”NBN‐and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems”

• Plett, Stahn, Bursch, Mewes, Grimme; JPCL, 2024
  ”Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO)”

• Friede, Ehlert, Grimme, Mewes; JCTC, 2023
  ”Do optimally tuned range-separated hybrid functionals require a reparameterization of the dispersion correction? It depends.”

• Froitzheim, Grimme, Mewes; JCTC, 2022
  ”Either Accurate Singlet–Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters”

• Bursch, Hansen, Mewes, Grimme; Angewandte, 2022
  ”Best Practice DFT Protocols for Basic Molecular Computational Chemistry” (ChemRxiv)

• Jin, Bolte, Lerner, Mewes, Wagner; Chem. Eur. J., 2022
  ”Charge‐Transfer Transitions Govern the Reactivity and Photophysics of Vicinally Diphosphanyl‐Substituted Diborapentacenes”

• Jin, Kunze, Breimaier, Bolte, Lerner, Jäkle, Winter, Braun, Mewes, Wagner; JACS, 2022
  ”Exploring Structure-Property Relations of B, S-Doped Polycyclic Aromatic Hydrocarbons through the Trinity of Synthesis, Spectroscopy, and Theory”

• Florez, Smits, Mewes, Jerabek, Schwerdtfeger; JCP, 2022
  ”From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium”

• Yersin, Czerwieniec, Mataranga‐Popa, Mewes, Cheng, Che, Saigo, Kimura, Miyata, Onda; AFM, 2022
  “Eliminating the Reverse ISC Bottleneck of TADF Through Excited State Engineering and Environment-Tuning…”

• Löffelsender, Schwerdtfeger, Grimme, Mewes; JACS, 2022
  “It's Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals”

• Kunze, Hansen, Grimme, Mewes; JPCL, 2021
  “PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Self-Consistent Reaction-Field Calculations”

• Mewes, Hansen, Grimme; Angewandte, 2021
  “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”
  (Open Access)

• Mewes, Schwerdtfeger, Angewandte; 2021
  Exclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12
  (Open Access, auch auf Deutsch)

• Grimme, Hansen, Ehlert, Mewes; JCP, 2021
  r²SCAN-3c: A "Swiss Army Knife" Composite Electronic-Structure Method

• Mewes, Smits; PCCP, 2020
  Accurate Elemental Boiling Points From First Principles

• Scholz, Massoth, Bursch, Mewes, Hetzke, Wolf, Bolte, Lerner, Grimme, Wagner; JACS, 2020:
  BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction

• Smits, Mewes, Jerabek, Schwerdtfeger; Angewandte, 2020:
  Oganesson: A Noble-Gas Element that is Neither Noble Nor a Gas (Open Access)

• Caldeweyher, Mewes, Ehlert, Grimme; PCCP, 2020:
  Extension and evaluation of the D4 London-dispersion correction for periodic solids (HOT Article)

• Mewes, Smits, Kresse, Schwerdtfeger; Angewandte, 2019:
  Copernicium: A Relativistic Noble Liquid (Open Access)

• Mewes, Smits, Jerabek, Schwerdtfeger; Angewandte, 2019:
  Oganesson is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids
  (Hot Paper, Open Access, auf Deutsch)

• Trombach, Ehlert, Grimme, Schwerdtfeger, Mewes; PCCP, 2019:
  Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory
  (HOT Article, Frontcover)

• Mewes; PCCP, 2018:
  Modeling TADF in organic emitters requires careful consideration of the environment and going beyond the Franck–Condon approximation
  (HOT Article)