A. Hansen

发表

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

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

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 .

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

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

Dispersion-Corrected Mean-Field Electronic Structure Methods.

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

A generally applicable atomic-charge dependent London dispersion correction.

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

Extended tight‐binding quantum chemistry methods

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

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.

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

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

Comprehensive theoretical study of all 1812 C60 isomers.

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

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

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

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

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

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.

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

S. Grimme, J. Brandenburg, A. Hansen, 2015, 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.

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

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

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

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

A diuranium carbide cluster stabilized inside a C80 fullerene cage

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

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.

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

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

Accurate Thermochemistry for Large Molecules with Modern Density Functionals

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

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

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

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.

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

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

Flexible Phenanthracene Nanotubes for Explosive Detection.

T. Swager, S. Jester, Mantian Xue, 2024, Journal of the American Chemical Society.

Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.

S. Grimme, A. Hansen, Christoph Plett, 2023, Journal of computational chemistry.

An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations.

S. Grimme, Marcel Müller, A. Hansen, 2023, The Journal of chemical physics.

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..

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.

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

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

Conformational Energy Benchmark for Longer n-Alkane Chains.

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

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

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

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.

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

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

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.

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

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

Theoretical study on conformational energies of transition metal complexes.

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

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.

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

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

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.

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.

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.

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes.

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

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.

Non‐covalent Stabilization in Transition Metal Coordination and Organometallic Complexes

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

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

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

Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential.

S. Grimme, J. Kohn, A. Hansen, 2023, The Journal of chemical physics.

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

S. Grimme, J. Djukic, C. Werlé, 2017, Dalton transactions.

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

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

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 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.

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.

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.

Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds.

M. Bursch, A. Hansen, Stefan Grimme, 2023, Accounts of chemical research.

Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Fe(CpN3) Complexes

S. Grimme, R. Lalancette, Hagen Neugebauer, 2023, ACS Catalysis.

Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA.

H. Werner, A. Hansen, 2023, Journal of chemical theory and computation.

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.

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.

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

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