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Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

Physical chemistry chemical physics : PCCP, 2014-05, Vol.16 (17), p.7919-7926

Korth, Martin

2014

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Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

Journal of chemical theory and computation, 2011-09, Vol.7 (9), p.2929-2936

2011

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Toward New Solvents for EDLCs: From Computational Screening to Electrochemical Validation

Journal of physical chemistry. C, 2015-06, Vol.119 (24), p.13413-13424

2015

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A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.344-352

2010

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Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet

Angewandte Chemie International Edition, 2017-05, Vol.56 (20), p.5396-5398

Korth, Martin

International ed. in English, 2017

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Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (5), p.3394-341

2015

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Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

Journal of chemical theory and computation, 2010-12, Vol.6 (12), p.3808-3816

Korth, Martin

2010

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Enhanced semiempirical QM methods for biomolecular interactions

Computational and structural biotechnology journal, 2015-01, Vol.13 (C), p.169-175

2015

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Impact of Selected LiPF6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells

ACS applied materials & interfaces, 2016-11, Vol.8 (45), p.30871-30878

2016

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Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods

International journal of molecular sciences, 2016-05, Vol.17 (5), p.742-742

2016

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Modeling Electrochemical Energy Storage at the Atomic Scale

Korth, Martin

1st ed. 2018., 2018

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Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design

Current medicinal chemistry, 2016-06, Vol.23 (20), p.2101

2016

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“Mindless” DFT Benchmarking

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.993-1003

2009

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Charting the known chemical space for non-aqueous lithium-air battery electrolyte solvents

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (35), p.22596-22603

2015

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Counterintuitive Role of Magnesium Salts as Effective Electrolyte Additives for High Voltage Lithium-Ion Batteries

Advanced materials interfaces, 2016-08, Vol.3 (15), p.np-n/a

2016

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Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-03, Vol.112 (10), p.2104-2109

2008

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A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H

PeerJ (San Francisco, CA), 2014-06, Vol.2, p.e449-e449

2014

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Dichtefunktionaltheorie: noch nicht ganz die richtige Antwort aus den richtigen Gründen

Angewandte Chemie, 2017-05, Vol.129 (20), p.5482-5484

Korth, Martin

2017

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Empirical Hydrogen-Bond Potential Functions-An Old Hat Reconditioned

Chemphyschem, 2011-12, Vol.12 (17), p.3131-3142

Korth, Martin

2011

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How to estimate solid-electrolyte-interphase features when screening electrolyte materials

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (35), p.22799-22808

2015

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Error estimates for (semi-)empirical dispersion terms and large biomacromolecules

Organic & biomolecular chemistry, 2013-10, Vol.11 (38), p.6515-6519

Korth, Martin

2013

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Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methodsElectronic supplementary information (ESI) available: Structures and CEPA reference values for the 'organic' CEPA data set. See DOI: 10.1039/c4cp00547c

Korth, Martin

2014-04

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Developing adaptive QM/MM computer simulations for electrochemistry

Journal of computational chemistry, 2017-01, Vol.38 (1), p.51-58

2017

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How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

Journal of organic chemistry, 2007-03, Vol.72 (6), p.2118-2126

2007

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A quantum chemical view of enthalpy–entropy compensation

MedChemComm, 2013-06, Vol.4 (6), p.1025

Korth, Martin

2013

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Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

Toward New Solvents for EDLCs: From Computational Screening to Electrochemical Validation

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

Enhanced semiempirical QM methods for biomolecular interactions

Impact of Selected LiPF6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells

Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods

Modeling Electrochemical Energy Storage at the Atomic Scale

Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design

“Mindless” DFT Benchmarking

Charting the known chemical space for non-aqueous lithium-air battery electrolyte solvents

Counterintuitive Role of Magnesium Salts as Effective Electrolyte Additives for High Voltage Lithium-Ion Batteries

Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations

A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H

Dichtefunktionaltheorie: noch nicht ganz die richtige Antwort aus den richtigen Gründen

Empirical Hydrogen-Bond Potential Functions-An Old Hat Reconditioned

How to estimate solid-electrolyte-interphase features when screening electrolyte materials

Error estimates for (semi-)empirical dispersion terms and large biomacromolecules

Developing adaptive QM/MM computer simulations for electrochemistry

How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

A quantum chemical view of enthalpy–entropy compensation

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