Andreas Hansen

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 47

Top Topics

Density Functional Theory

Magnetic Resonance

Transition Metal

Top Venues

Physical chemistry chemical physics : PCCP

The Journal of chemical physics

Journal of chemical theory and computation

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Ageliki Karagiannis, Hagen Neugebauer, Roger A Lalancette, Stefan Grimme, Andreas Hansen, Demyan E Prokopchuk
Pushing the Limits of Organometallic Redox Chemistry with an Isolable Mn(-I) Dianion. Journal of the American Chemical Society 146 (28) (2024)
Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Andreas Hansen, Markus Bursch
Extension of the D3 and D4 London dispersion corrections to the full actinides series. Physical chemistry chemical physics : PCCP 26 (32) (2024)
Simon C Rickert, Shao-Xiong Lennon Luo, Joshua Bahr, Julia Kohn, Mantian Xue, Andreas Hansen, Stefan Grimme, Stefan-S Jester, Timothy M Swager, Sigurd Höger
Flexible Phenanthracene Nanotubes for Explosive Detection. Journal of the American Chemical Society 146 (5) (2024)
Christoph Plett, Stefan Grimme, Andreas Hansen
Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets. Journal of chemical theory and computation (2024)
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches. The journal of physical chemistry letters 15 (31) (2024)
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches. The journal of physical chemistry letters (2024)
Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Andreas Hansen, Markus Bursch
Extension of the D3 and D4 London dispersion corrections to the full actinides series. Physical chemistry chemical physics : PCCP (2024)
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner, Andreas Hansen
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical chemistry chemical physics : PCCP (2024)
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner, Andreas Hansen
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Simon C Rickert, Shao-Xiong Lennon Luo, Joshua Bahr, Julia Kohn, Mantian Xue, Andreas Hansen, Stefan Grimme, Stefan-S Jester, Timothy M Swager, Sigurd Höger
Flexible Phenanthracene Nanotubes for Explosive Detection. Journal of the American Chemical Society (2024)
Ageliki Karagiannis, Hagen Neugebauer, Roger A Lalancette, Stefan Grimme, Andreas Hansen, Demyan E Prokopchuk
Pushing the Limits of Organometallic Redox Chemistry with an Isolable Mn(-I) Dianion. Journal of the American Chemical Society (2024)
Stefan Grimme, Marcel Müller, Andreas Hansen
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86. The Journal of chemical physics 158 (12) (2023)
Christoph Plett, Stefan Grimme, Andreas Hansen
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules. Journal of computational chemistry (2023)
Hans-Joachim Werner, Andreas Hansen
Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA. Journal of chemical theory and computation (2023)
Markus Bursch, Stefan Grimme, Andreas Hansen
Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds. Accounts of chemical research 57 (1) (2023)
Hagen Neugebauer, Hung T Vuong, John L Weber, Richard A Friesner, James Shee, Andreas Hansen
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC. Journal of chemical theory and computation (2023)
Markus Bursch, Stefan Grimme, Andreas Hansen
Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds. Accounts of chemical research (2023)
Marcel Müller, Andreas Hansen, Stefan Grimme
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set. The Journal of chemical physics 158 (1) (2023)
Reed Nieman, Jhonatas R Carvalho, Bhumika Jayee, Andreas Hansen, Adélia J A Aquino, Miklos Kertesz, Hans Lischka
Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis. Physical chemistry chemical physics : PCCP (2023)
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods. Journal of computational chemistry (2023)
Johannes Gorges, Stefan Grimme, Andreas Hansen
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Johannes Gorges, Stefan Grimme, Andreas Hansen, Philipp Pracht
Towards understanding solvation effects on the conformational entropy of non-rigid molecules. Physical chemistry chemical physics : PCCP 24 (20) (2022)
Sebastian Spicher, Christoph Plett, Philipp Pracht, Andreas Hansen, Stefan Grimme
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods. Journal of chemical theory and computation 18 (5) (2022)
Sebastian Ehlert, Stefan Grimme, Andreas Hansen
Conformational Energy Benchmark for Longer n -Alkane Chains. The journal of physical chemistry. A 126 (22) (2022)
Julia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme
Computational study of ground-state properties of μ 2 -bridged group 14 porphyrinic sandwich complexes. Journal of computational chemistry (2022)
Markus Bursch, Jan-Michael Mewes, Andreas Hansen, Stefan Grimme
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angewandte Chemie (International ed. in English) 61 (42) (2022)
Jan-Michael Mewes, Andreas Hansen, Stefan Grimme
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 ed. in English) 60 (24) (2021)
Stefan Grimme, Fabian Bohle, Andreas Hansen, Philipp Pracht, Sebastian Spicher, Marcel Stahn
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules. The journal of physical chemistry. A 125 (19) (2021)
Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme
Benchmarking London dispersion corrected density functional theory for noncovalent ion-π interactions. Physical chemistry chemical physics : PCCP 23 (20) (2021)
Práxedes Sánchez, Bhumika Goel, Hagen Neugebauer, Roger A Lalancette, Stefan Grimme, Andreas Hansen, Demyan E Prokopchuk
Ligand Protonation at Carbon, not Nitrogen, during H2 Production with Amine-Rich Iron Electrocatalysts. Inorganic chemistry 60 (22) (2021)
Leonard R Maurer, Markus Bursch, Stefan Grimme, Andreas Hansen
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions. Journal of chemical theory and computation 17 (10) (2021)
Marcel Bamberg, Markus Bursch, Andreas Hansen, Matthias Brandl, Gabriele Sentis, Lukas Kunze, Michael Bolte, Hans-Wolfram Lerner, Stefan Grimme, Matthias Wagner
[Cl@Si20H20]-: Parent Siladodecahedrane with Endohedral Chloride Ion. Journal of the American Chemical Society 143 (29) (2021)
Lukas Kunze, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes
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 12 (35) (2021)
Markus Bursch, Lukas Kunze, Amol M Vibhute, Andreas Hansen, Kana M Sureshan, Peter G Jones, Stefan Grimme, Daniel B Werz
Quantification of Noncovalent Interactions in Azide-Pnictogen, -Chalcogen, and -Halogen Contacts. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (14) (2021)
Hannes C Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A Obenchain, Cristóbal Pérez, Jens Antony, Alexander A Auer, Leonardo Baptista, David M Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Willem Klopper, Wassja A Kopp, Małgorzata Krasowska, Leif C Kröger, Kai Leonhard, Muneerah Mogren Al-Mogren, Halima Mouhib, Frank Neese, Max N Pereira, Muthuramalingam Prakash, Inga S Ulusoy, Ricardo A Mata, Martin A Suhm, Melanie Schnell
The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of chemical physics 152 (16) (2020)
Hagen Neugebauer, Fabian Bohle, Markus Bursch, Andreas Hansen, Stefan Grimme
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods. The journal of physical chemistry. A 124 (35) (2020)
Sarah Schmitz, Jakob Seibert, Katja Ostermeir, Andreas Hansen, Andreas H Göller, Stefan Grimme
Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures. The journal of physical chemistry. B 124 (18) (2020)
Sebastian Dohm, Markus Bursch, Andreas Hansen, Stefan Grimme
Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods. Journal of chemical theory and computation 16 (3) (2020)
Thilina Gunasekara, Graham P Abramo, Andreas Hansen, Hagen Neugebauer, Markus Bursch, Stefan Grimme, Jack R Norton
TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical. Journal of the American Chemical Society 141 (5) (2019)
Hannes C Gottschalk, Anja Poblotzki, Martin A Suhm, Muneerah M Al-Mogren, Jens Antony, Alexander A Auer, Leonardo Baptista, David M Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Willem Klopper, Wassja A Kopp, Leif C Kröger, Kai Leonhard, Halima Mouhib, Frank Neese, Max N Pereira, Inga S Ulusoy, Axel Wuttke, Ricardo A Mata
The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics 148 (1) (2018)
Markus Bursch, Eike Caldeweyher, Andreas Hansen, Hagen Neugebauer, Sebastian Ehlert, Sebastian Ehlert
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes. Accounts of chemical research 52 (1) (2018)
Jan Gerit Brandenburg, Christoph Bannwarth, Andreas Hansen, Stefan Grimme
B97-3c: A revised low-cost variant of the B97-D density functional method. The Journal of chemical physics 148 (6) (2018)
Raiko Hahn, Fabian Bohle, Stefan Kotte, Tristan J Keller, Stefan-S Jester, Andreas Hansen, Stefan Grimme, Birgit Esser
Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite. Chemical science 9 (14) (2018)
Stefan Grimme, Christoph Bannwarth, Eike Caldeweyher, Jana Pisarek, Andreas Hansen
A general intermolecular force field based on tight-binding quantum chemical calculations. The Journal of chemical physics 147 (16) (2018)
Sebastian Dohm, Andreas Hansen, Marc Steinmetz, Stefan Grimme, Marek P Checinski
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions. Journal of chemical theory and computation 14 (5) (2018)
Eva Perlt, Promit Ray, Andreas Hansen, Friedrich Malberg, Stefan Grimme, Barbara Kirchner
Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies. The Journal of chemical physics 148 (19) (2018)
Stefan Grimme, Christoph Bannwarth, Sebastian Dohm, Andreas Hansen, Jana Pisarek, Philipp Pracht, Jakob Seibert, Frank Neese
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra. Angewandte Chemie (International ed. in English) 56 (46) (2017)