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Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation Fuels

International journal of chemical kinetics, 2014-09, Vol.46 (9), p.512-542

2014

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Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

International journal of chemical kinetics, 2016-08, Vol.48 (8), p.407-422

2016

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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142

2013

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Constructing high-dimensional neural network potentials: A tutorial review

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050

Behler, Jörg

2015

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Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

International journal of chemical kinetics, 2015-04, Vol.47 (4), p.199-231

2015

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Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach

International journal of chemical kinetics, 2016-08, Vol.48 (8), p.423-441

2016

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Crystal structure representations for machine learning models of formation energies

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1094-1101

2015

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TD-DFT benchmarks: A review

International journal of quantum chemistry, 2013-09, Vol.113 (17), p.2019-2039

2013

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CRYSTAL14: A program for the ab initio investigation of crystalline solids

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

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Gaussian approximation potentials: A brief tutorial introduction

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1051-1057

2015

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Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

International journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49

2014

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Adaptive machine learning framework to accelerate ab initio molecular dynamics

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1074-1083

2015

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Tensor product methods and entanglement optimization for ab initio quantum chemistry

International journal of quantum chemistry, 2015-10, Vol.115 (19), p.1342-1391

2015

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Machine learning for quantum mechanics in a nutshell

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1058-1073

Rupp, Matthias

2015

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The Bravyi-Kitaev transformation: Properties and applications

International journal of quantum chemistry, 2015-10, Vol.115 (19), p.1431-1441

2015

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Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1084-1093

2015

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Formation of NO from N2/O2 Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

International journal of chemical kinetics, 2015-08, Vol.47 (8), p.518-532

2015

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Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

International journal of chemical kinetics, 2015-09, Vol.47 (9), p.564-575

2015

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Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

International journal of quantum chemistry, 2016-05, Vol.116 (10), p.762-771

2016

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Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

International journal of quantum chemistry, 2015-03, Vol.115 (5), p.258-269

2015

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A general method to describe intersystem crossing dynamics in trajectory surface hopping

International journal of quantum chemistry, 2015-09, Vol.115 (18), p.1215-1231

2015

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Understanding machine-learned density functionals

International journal of quantum chemistry, 2016-06, Vol.116 (11), p.819-833

2016

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An Exploratory Flow Reactor Study of H2S Oxidation at 30–100 Bar

International journal of chemical kinetics, 2017-01, Vol.49 (1), p.37-52

2017

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Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

International journal of quantum chemistry, 2016-11, Vol.116 (21), p.1543-1574

2016

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Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure

International journal of chemical kinetics, 2016-11, Vol.48 (11), p.724-738

2016

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Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation Fuels

Development of a Joint Hydrogen and Syngas Combustion Mechanism Based on an Optimization Approach

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Constructing high-dimensional neural network potentials: A tutorial review

Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

Development of an Ethanol Combustion Mechanism Based on a Hierarchical Optimization Approach

Crystal structure representations for machine learning models of formation energies

TD-DFT benchmarks: A review

CRYSTAL14: A program for the ab initio investigation of crystalline solids

Gaussian approximation potentials: A brief tutorial introduction

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

Adaptive machine learning framework to accelerate ab initio molecular dynamics

Tensor product methods and entanglement optimization for ab initio quantum chemistry

Machine learning for quantum mechanics in a nutshell

The Bravyi-Kitaev transformation: Properties and applications

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

Formation of NO from N2/O2 Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

A general method to describe intersystem crossing dynamics in trajectory surface hopping

Understanding machine-learned density functionals

An Exploratory Flow Reactor Study of H2S Oxidation at 30–100 Bar

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure

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