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Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

International journal of quantum chemistry, 2018-12, Vol.118 (24), p.n/a

2018

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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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Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

The Journal of chemical physics, 2021-02, Vol.154 (6), p.064108-064108

2021

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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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Uncertainty quantification for quantum chemical models of complex reaction networks

Faraday discussions, 2016-01, Vol.195, p.497-520

2016

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Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages

Journal of the American Chemical Society, 2017-09, Vol.139 (35), p.12190-12200

2017

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Molecular Recognition and Cocrystallization of Methylated and Halogenated Fragments of Danicalipin A by Enantiopure Alleno-Acetylenic Cage Receptors

Journal of the American Chemical Society, 2020-03, Vol.142 (10), p.4749-4755

2020

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Mechanistic Consequences of Chelate Ligand Stabilization on Nitrogen Fixation by Yandulov–Schrock-Type Complexes

ACS sustainable chemistry & engineering, 2017-11, Vol.5 (11), p.10527-10537

2017

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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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Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation

Journal of chemical theory and computation, 2018-10, Vol.14 (10), p.5169-5179

2018

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Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2456-2468

2018

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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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How to estimate solid-electrolyte-interphase features when screening electrolyte materialsElectronic supplementary information (ESI) available: Full RFPA results, solubilities and oxidative stabilities of all compounds. See DOI: 10.1039/c5cp03119b

2015-08

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Charting the known chemical space for non-aqueous lithium-air battery electrolyte solventsElectronic supplementary information (ESI) available: See DOI: 10.1039/c5cp02937f. Additionally, raw data will be made available as a web-accessible database on http://qmcathome.org/clean_mobility_now.html

2015-08

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Rational design of new electrolyte materials for electrochemical double layer capacitors

Journal of power sources, 2016-09, Vol.326, p.541-548

2016

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Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Journal of chemical theory and computation, 2019-07, Vol.15 (7), p.4295-4296

2019

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Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

The Journal of chemical physics, 2021-02, Vol.154 (6)

2021

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Wasserstoffbrücken‐Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno‐acetylenischen Käfigrezeptoren

Angewandte Chemie, 2018-12, Vol.130 (50), p.16534-16539

2018

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Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors

Angewandte Chemie International Edition, 2018-12, Vol.57 (50), p.16296-16301

International ed. in English, 2018

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Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis

Helvetica chimica acta, 2017-10, Vol.100 (10), p.n/a

2017

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Analytical gradients for molecular-orbital-based machine learning

The Journal of chemical physics, 2021-03, Vol.154 (12), p.124120-124120

2021

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Uncertainty quantification for quantum chemical models of complex reaction networksElectronic supplementary information (ESI) available. See DOI: 10.1039/c6fd00144k

2016-12

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Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors

Journal of physical chemistry. C, 2016-06, Vol.120 (23), p.12325-12336

2016

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11th German Conference on Chemoinformatics (GCC 2015): Fulda, Germany. 8–10 November 2015

Journal of cheminformatics, 2016-04, Vol.8 (Suppl 1), p.18-18, Article 18

2016

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11th German Conference on Chemoinformatics

Journal of cheminformatics, 2016-04, Vol.8 (1)

2016

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Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

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

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

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

Uncertainty quantification for quantum chemical models of complex reaction networks

Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages

Molecular Recognition and Cocrystallization of Methylated and Halogenated Fragments of Danicalipin A by Enantiopure Alleno-Acetylenic Cage Receptors

Mechanistic Consequences of Chelate Ligand Stabilization on Nitrogen Fixation by Yandulov–Schrock-Type Complexes

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

Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

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

How to estimate solid-electrolyte-interphase features when screening electrolyte materialsElectronic supplementary information (ESI) available: Full RFPA results, solubilities and oxidative stabilities of all compounds. See DOI: 10.1039/c5cp03119b

Charting the known chemical space for non-aqueous lithium-air battery electrolyte solventsElectronic supplementary information (ESI) available: See DOI: 10.1039/c5cp02937f. Additionally, raw data will be made available as a web-accessible database on http://qmcathome.org/clean_mobility_now.html

Rational design of new electrolyte materials for electrochemical double layer capacitors

Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states

Wasserstoffbrücken‐Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno‐acetylenischen Käfigrezeptoren

Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors

Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis

Analytical gradients for molecular-orbital-based machine learning

Uncertainty quantification for quantum chemical models of complex reaction networksElectronic supplementary information (ESI) available. See DOI: 10.1039/c6fd00144k

Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors

11th German Conference on Chemoinformatics (GCC 2015): Fulda, Germany. 8–10 November 2015

11th German Conference on Chemoinformatics

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