Andreas Hansen

发表

Extended tight‐binding quantum chemistry methods

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2020 .

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method.

F. Neese, Andreas Hansen, F. Wennmohs, 2009, The Journal of chemical physics.

B97-3c: A revised low-cost variant of the B97-D density functional method.

C. Bannwarth, Andreas Hansen, S. Grimme, 2018, The Journal of chemical physics.

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.

Andreas Hansen, S. Grimme, S. Ehrlich, 2017, Physical chemistry chemical physics : PCCP.

Non‐covalent Stabilization in Transition Metal Coordination and Organometallic Complexes

C. Bannwarth, Andreas Hansen, S. Grimme, 2016 .

The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’

C. Bannwarth, Andreas Hansen, S. Grimme, 2014, ChemistryOpen.

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

F. Neese, Andreas Hansen, F. Wennmohs, 2009 .

A general intermolecular force field based on tight-binding quantum chemical calculations.

C. Bannwarth, Eike Caldeweyher, Andreas Hansen, 2017, The Journal of chemical physics.

Dispersion-Corrected Mean-Field Electronic Structure Methods.

C. Bannwarth, Andreas Hansen, S. Grimme, 2016, Chemical reviews.

Quantum chemical benchmark study on 46 RNA backbone families using a dinucleotide unit.

J. Šponer, Andreas Hansen, S. Grimme, 2015, Journal of chemical theory and computation.

Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

C. Bannwarth, Andreas Hansen, S. Grimme, 2015, The Journal of chemical physics.

Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex

Andreas Hansen, S. Grimme, G. Erker, 2014 .

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems.

F. Neese, Andreas Hansen, Lee M J Huntington, 2012, The Journal of chemical physics.

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals.

F. Neese, Andreas Hansen, D. Liakos, 2011, The Journal of chemical physics.

The first microsolvation step for furans: New experiments and benchmarking strategies.

Leif C. Kröger, F. Neese, K. Leonhard, 2020, The Journal of chemical physics.

A generally applicable atomic-charge dependent London dispersion correction.

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2019, The Journal of chemical physics.

Comprehensive theoretical study of all 1812 C60 isomers.

Andreas Hansen, S. Grimme, P. Schwerdtfeger, 2017, Physical chemistry chemical physics : PCCP.

Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method.

Andreas Hansen, S. Grimme, M. Bursch, 2017, Inorganic chemistry.

A generally applicable atomic-charge dependent London dispersion correction.

C. Bannwarth, Eike Caldeweyher, S. Ehlert, 2018, The Journal of chemical physics.

The furan microsolvation blind challenge for quantum chemical methods: First steps.

Leif C. Kröger, F. Neese, K. Leonhard, 2018, The Journal of chemical physics.

Conformational Energy Benchmark for Longer n-Alkane Chains.

S. Ehlert, Andreas Hansen, S. Grimme, 2022, The journal of physical chemistry. A.

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Andreas Hansen, S. Grimme, J. Mewes, 2022, Angewandte Chemie.

The Search for Sulfuric Acid Octahydrate: Experimental Evidence

Andreas Hansen, K. Beyer, M. Poston, 2003 .

Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?

Andreas Hansen, S. Grimme, Zheng‐Wang Qu, 2015, Journal of chemical theory and computation.

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods.

Andreas Hansen, Philipp Pracht, S. Spicher, 2022, Journal of chemical theory and computation.

Benchmarking London dispersion corrected density functional theory for noncovalent ion-π interactions.

Eike Caldeweyher, Andreas Hansen, S. Spicher, 2021, Physical chemistry chemical physics : PCCP.

Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set.

Andreas Hansen, S. Grimme, A. Hansen, 2022, Physical chemistry chemical physics : PCCP.

Electronic Effects of Aminoindenyl Ligands Coordinated to Manganese: Structures and Properties of a Mn0 Metalloradical and Bimetallic Mn–I/MnI Adduct

Andreas Hansen, S. Grimme, Hagen Neugebauer, 2022, Organometallics.

Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes

Andreas Hansen, S. Grimme, A. Hansen, 2022, Synlett.

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.

TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical.

Andreas Hansen, S. Grimme, J. Norton, 2019, Journal of the American Chemical Society.

trans-cis C-Pd-C rearrangement in hemichelates.

Andreas Hansen, S. Grimme, J. Djukic, 2017, Dalton transactions.

Evidence of a Donor–Acceptor (Ir–H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate

Andreas Hansen, S. Grimme, J. Djukic, 2016 .

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

Andreas Hansen, S. Grimme, M. Steinmetz, 2018, Journal of chemical theory and computation.

Hydrosilylation of ketones, imines and nitriles catalysed by electrophilic phosphonium cations: functional group selectivity and mechanistic considerations.

Andreas Hansen, S. Grimme, D. Stephan, 2015, Chemistry.

Ligand Protonation at Carbon, not Nitrogen, during H2 Production with Amine-Rich Iron Electrocatalysts.

Andreas Hansen, S. Grimme, R. Lalancette, 2021, Inorganic chemistry.

The Association of Two “Frustrated” Lewis Pairs by State-of-the-Art Quantum Chemical Methods

C. Bannwarth, Andreas Hansen, S. Grimme, 2015 .

Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H

Andreas Hansen, S. Grimme, Hunter B. Vibbert, 2019, Organometallics.

Natural triple excitations in local coupled cluster calculations with pair natural orbitals.

Frank Neese, Andreas Hansen, Christoph Riplinger, 2013, The Journal of chemical physics.

The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.

Andreas Hansen, S. Grimme, C. Bauer, 2017, Chemistry.

A diuranium carbide cluster stabilized inside a C80 fullerene cage

Andreas Hansen, S. Grimme, Xin Chen, 2018, Nature Communications.

Theoretical study on conformational energies of transition metal complexes.

Andreas Hansen, Philipp Pracht, S. Grimme, 2020, Physical chemistry chemical physics : PCCP.

Semi-automated transition state localization for organometallic complexes with semi-empirical quantum chemical methods.

Andreas Hansen, S. Grimme, M. Bursch, 2020, Journal of chemical theory and computation.

A practicable real-space measure and visualization of static electron-correlation effects.

Andreas Hansen, Stefan Grimme, Andreas Hansen, 2015, Angewandte Chemie.

Benchmark Study of Electrochemical Redox Potentials Calculated with Semi-empirical and DFT Methods.

Andreas Hansen, S. Grimme, Fabian Bohle, 2020, The journal of physical chemistry. A.

r2SCAN-3c: A "Swiss army knife" composite electronic-structure method.

S. Ehlert, Andreas Hansen, S. Grimme, 2021, The Journal of chemical physics.

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules.

Andreas Hansen, Philipp Pracht, S. Spicher, 2021, The journal of physical chemistry. A.

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis.

Dimitrios G Liakos, Frank Neese, Andreas Hansen, 2009, The Journal of chemical physics.

Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.

Andreas Hansen, Stefan Grimme, Tobias Risthaus, 2014, Physical chemistry chemical physics : PCCP.

Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes

Andreas Hansen, S. Grimme, J. Kohn, 2022, J. Comput. Chem..

Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

F. Neese, C. Bannwarth, Andreas Hansen, 2017, Angewandte Chemie.

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions.

Andreas Hansen, S. Grimme, M. Bursch, 2021, Journal of chemical theory and computation.

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies.

B. Kirchner, Andreas Hansen, S. Grimme, 2018, The Journal of chemical physics.

A diuranium carbide cluster stabilized inside a C80 fullerene cage

Andreas Hansen, S. Grimme, Xin Chen, 2018, Nature Communications.

Accurate Thermochemistry for Large Molecules with Modern Density Functionals

Andreas Hansen, S. Grimme, S. Ehrlich, 2014 .

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.

Andreas Hansen, S. Grimme, J. Mewes, 2021, The journal of physical chemistry letters.

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

S. Ehlert, Andreas Hansen, S. Grimme, 2020 .

Towards understanding solvation effects on the conformational entropy of non-rigid molecules.

Andreas Hansen, Philipp Pracht, S. Grimme, 2022, Physical Chemistry, Chemical Physics - PCCP.

The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term

F. Neese, Andreas Hansen, Róbert Izsák, 2012 .

Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases.

F. Neese, Andreas Hansen, C. Krebs, 2012, Chemistry.

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods.

Dimitrios G Liakos, Frank Neese, Andreas Hansen, 2011, Journal of chemical theory and computation.

Accurate theoretical chemistry with coupled pair models.

Frank Neese, Andreas Hansen, Stefan Grimme, 2009, Accounts of chemical research.

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

Andreas Hansen, S. Grimme, J. Mewes, 2021, Angewandte Chemie.

[Cl@Si20H20]-: Parent Siladodecahedrane with Endohedral Chloride Ion.

Andreas Hansen, S. Grimme, M. Wagner, 2021, Journal of the American Chemical Society.

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.

Eike Caldeweyher, S. Ehlert, Andreas Hansen, 2019, Accounts of chemical research.

Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures.

Andreas Hansen, Jakob Seibert, S. Grimme, 2020, The journal of physical chemistry. B.

High‐throughput screening of spin states for transition metal complexes with spin‐polarized extended tight‐binding methods

S. Ehlert, Andreas Hansen, S. Grimme, 2023, J. Comput. Chem..

ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set.

Andreas Hansen, S. Grimme, Marcel Müller, 2022, The Journal of chemical physics.

Hydrogen atom transfer rates from Tp-containing metal-hydrides to trityl radicals

Andreas Hansen, S. Grimme, Hunter B. Vibbert, 2020 .

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC.

Hung T Vuong, R. Friesner, Andreas Hansen, 2023, Journal of chemical theory and computation.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.