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Tamara Husch

swiss federal institutes of technology domain

H指数:15

被引数:672

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Analytical gradients for molecular-orbital-based machine learning

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-03-2511

OAAI

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-02-1244

OAAI

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

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2020-03-0115

OAAI

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes (vol 14, pg 2456, 2018)

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-06-055

OAAI

Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-09-0618

OAAI

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-03-2964

OAAI

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

ACS SUSTAINABLE CHEMISTRY & ENGINEERING

IF7.3

2017-09-259

PREAI

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

IF15.6

2017-08-1523

PREAI

Rational design of new electrolyte materials for electrochemical double layer capacitors

电化学双电层电容器新型电解质材料的合理设计

JOURNAL OF POWER SOURCES

IF7.9

2016-09-0159

OAAI

Alternative Single-Solvent Electrolytes Based on Cyanoesters for Safer Lithium-Ion Batteries

基于氰基酯的替代单溶剂电解质，用于更安全的锂离子电池

IF6.6

2016-05-3032

PREAI

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2016-05-2315

OAAI

Uncertainty quantification for quantum chemical models of complex reaction networks

FARADAY DISCUSSIONS

IF3.1

2016-01-0165

OAAI

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2015-06-0868

PREAI

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2015-01-0154

OAAI

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2015-01-0157

OAAI

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2015-01-0138

OAAI