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Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model

Nature communications, 2021-06, Vol.12 (1), p.3584-3584, Article 3584

2021

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Globally optimal catalytic fields for a Diels–Alder reaction

The Journal of chemical physics, 2020-03, Vol.152 (11), p.114106-114106

2020

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Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning

Nature communications, 2022-03, Vol.13 (1), p.1245-1245, Article 1245

2022

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Approximate photochemical dynamics of azobenzene with reactive force fields

The Journal of chemical physics, 2013-12, Vol.139 (22), p.224303-224303

2013

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Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields

The Journal of chemical physics, 2017-10, Vol.147 (16), p.161701-161701

2017

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Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (2), p.275-284

HARTKE, Bernd

2003

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Efficient global optimization of reactive force-field parameters

Journal of computational chemistry, 2015-07, Vol.36 (20), p.1550-1561

2015

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On the brink of self-hydration: the water heptadecamer

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (21), p.15445-15451

Hartke, Bernd

2024

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Full-Dimensional Photodynamics of Bistable Proton Transfer Switches

Zeitschrift für physikalische Chemie (Neue Folge), 2020-07, Vol.234 (7), p.1533-1547

2020

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reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3913-3925

2016

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Resonance dynamics of DCO (X̃ A′2) simulated with the dynamically pruned discrete variable representation (DP-DVR)

The Journal of chemical physics, 2018-05, Vol.148 (20), p.204309-204309

2018

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Observable-targeting global cluster structure optimization

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.11958-11961

2015

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Axitinib: A Photoswitchable Approved Tyrosine Kinase Inhibitor

ChemMedChem, 2018-11, Vol.13 (22), p.2415-2426

2018

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Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra

The Journal of chemical physics, 2009-07, Vol.131 (1), p.014108-014108

2009

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Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces

Physical review letters, 2022-11, Vol.129 (20), p.206001-206001, Article 206001

2022

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Ultrafast dynamics of UV-excited trans- and cis-ferulic acid in aqueous solutions

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (45), p.30683-30694

2017

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Investigation of the Impact of High Concentration LiTFSI Electrolytes on Silicon Anodes with Reactive Force Field Simulations

Liquids, 2023-02, Vol.3 (1), p.132-158

2023

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Graph-based Automated Macro-Molecule Assembly

Journal of chemical information and modeling, 2022-08, Vol.62 (16), p.3714-3723

2022

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Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3547-3564

2018

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Global optimization

Wiley interdisciplinary reviews. Computational molecular science, 2011-11, Vol.1 (6), p.879-887

Hartke, Bernd

2011

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Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses

Inorganics, 2017-12, Vol.5 (4), p.64

2017

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Full-Dimensional Excited-State Intramolecular Proton Transfer Dynamics of Salicylic Acid

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-08, Vol.121 (32), p.5967-5977

2017

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Reactive force fields made simple

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (26), p.16715-16718

2015

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Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design: From Abstract Catalyst Design Via Electric Field Optimization Back to the Real World

Topics in catalysis, 2022-02, Vol.65 (1-4), p.281-288

2022

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Conquering the hard cases of Lennard-Jones clusters with simple recipes

Computational and theoretical chemistry, 2017-05, Vol.1107, p.7-13

2017

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Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model

Globally optimal catalytic fields for a Diels–Alder reaction

Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning

Approximate photochemical dynamics of azobenzene with reactive force fields

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields

Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters

Efficient global optimization of reactive force-field parameters

On the brink of self-hydration: the water heptadecamer

Full-Dimensional Photodynamics of Bistable Proton Transfer Switches

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data

Resonance dynamics of DCO (X̃ A′2) simulated with the dynamically pruned discrete variable representation (DP-DVR)

Observable-targeting global cluster structure optimization

Axitinib: A Photoswitchable Approved Tyrosine Kinase Inhibitor

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra

Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces

Ultrafast dynamics of UV-excited trans- and cis-ferulic acid in aqueous solutions

Investigation of the Impact of High Concentration LiTFSI Electrolytes on Silicon Anodes with Reactive Force Field Simulations

Graph-based Automated Macro-Molecule Assembly

Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration

Global optimization

Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses

Full-Dimensional Excited-State Intramolecular Proton Transfer Dynamics of Salicylic Acid

Reactive force fields made simple

Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design: From Abstract Catalyst Design Via Electric Field Optimization Back to the Real World

Conquering the hard cases of Lennard-Jones clusters with simple recipes

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