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A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,150

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2

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Theoretical and Computational Chemistry

Working Paper

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

Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme

Version 3 posted 03 May 2021

920

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Organometallic Chemistry

Working Paper

Electronic Effects of Aminoindenyl ligands Coordinated to Manganese: Structures and Properties of a Mn(0) Metalloradical and Bimetallic Mn(-I)/Mn(I) Adduct

David Tresp, Hagen Neugebauer, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk

Version 2 posted 18 October 2022

305

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Analytical Chemistry

Working Paper

The Hitchhiker’s Guide to Statistical Analysis of Feature-based Molecular Networks from Non-Targeted Metabolomics Data

Abzer K. Pakkir Shah, Axel Walter, Filip Ottosson, Francesco Russo, Marcelo Navarro-Díaz, Judith Boldt, Jarmo-Charles Kalinski, Eftychia E. Kontou, James Elofson, Alexandros Polyzois, Carolina González-Marín, Shane Farrell, Marie R. Aggerbeck, Thapanee Pruksatrakul, Nathan Chan, Yunshu Wang, Magdalena Pöchhacker, Corinna Brungs, Beatriz Cámara, Andrés M. Caraballo-Rodríguez, Andres Cumsille, Fernanda de Oliveira, Kai Dührkop, Yasin El Abiead, Christian Geibel, Lana G. Graves, Martin Hansen, Steffen Heuckeroth, Simon Knoblauch, Anastasiia Kostenko, Mirte CM. Kuijpers, Kevin Mildau, Stilianos Papadopoulos Lambidis, Paulo Wender Portal Gomes, Tilman Schramm, Karoline Steuer-Lodd, Paolo Stincone, Sibgha Tayyab, Giovanni Andrea Vitale, Berenike C. Wagner, Shipei Xing, Marquis T. Yazzie, Simone Zuffa, Martinus de Kruijff, Christine Beemelmanns, Hannes Link, Christoph Mayer, Justin JJ van der Hooft, Tito Damiani, Tomáš Pluskal, Pieter C. Dorrestein, Jan Stanstrup, Robin Schmid, Mingxun Wang, Allegra T. Aron, Madeleine Ernst, Daniel Petras

Version 1 posted 01 November 2023

1,644

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Theoretical and Computational Chemistry

Working Paper

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

Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen

Version 2 posted 17 August 2023

591

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Catalysis

Working Paper

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

Bhumika Goel, Hagen Neugebauer, Andrew VanderWeide, Práxedes Sánchez, Roger Lalancette, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk

Version 2 posted 28 June 2023

156

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Biological and Medicinal Chemistry

Working Paper

Groebke Blackburn Bienaymé-mediated multi-component synthesis of selective HDAC6 inhibitors with anti-inflammatory properties

Fabian Kraft, Jana Enns, Irina Honin, Jonas Engelhardt, Andrea Schöler, Shannon Smith, Jens Meiler, Linda Schäker-Hübner, Günther Weindl, Finn Kristian Hansen

Version 2 posted 19 December 2023

166

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Theoretical and Computational Chemistry

Working Paper

Conformational energy benchmark for longer n-alkane chains

Sebastian Ehlert, Stefan Grimme, Andreas Hansen

Version 2 posted 10 May 2022

595

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Catalysis

Working Paper

Biocatalytic stereocontrolled head-to-tail cyclizations as a tool for streamlined hybrid synthesis of terpenes

Andreas Schneider, Thomas B. Lystbaek, Daniel Markthaler, Niels Hansen, Bernhard Hauer

Version 1 posted 11 May 2023

324

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Theoretical and Computational Chemistry

Working Paper

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

Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan-Michael Mewes

Version 2 posted 15 December 2020

2,305

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14 results in Andreas Hansen in Authors: Andreas Hansen

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

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

Electronic Effects of Aminoindenyl ligands Coordinated to Manganese: Structures and Properties of a Mn(0) Metalloradical and Bimetallic Mn(-I)/Mn(I) Adduct

The Hitchhiker’s Guide to Statistical Analysis of Feature-based Molecular Networks from Non-Targeted Metabolomics Data

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

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

Groebke Blackburn Bienaymé-mediated multi-component synthesis of selective HDAC6 inhibitors with anti-inflammatory properties

Conformational energy benchmark for longer n-alkane chains

Biocatalytic stereocontrolled head-to-tail cyclizations as a tool for streamlined hybrid synthesis of terpenes

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

14 results in Authors: Andreas Hansen