Bernd Hartke

ResearcherID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 12

Top Venues

The journal of physical chemistry. A

Physical chemistry chemical physics : PCCP

Nature communications

The Journal of chemical physics

Christian Albrechts Universitat zu Kiel

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Christian Albrechts Universitat zu Kiel Apr 01 2002

Germany

Professor :: Theoretical Chemistry

Institute for Theoretical Chemistry Oct 01 1998

Germany

Professor (C2) :: Theoretical Chemistry

Publications

Bernd Hartke
On the brink of self-hydration: the water heptadecamer. Physical chemistry chemical physics : PCCP (2024)
Bernd Hartke
On the brink of self-hydration: the water heptadecamer. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Amin Alibakhshi, Julien Steffen, Carlos Pinilla, Bernd Hartke
Comparison of Implicit and Explicit Solvent Approaches in Ab Initio Evaluation of Thermochemistry in Solution: Application in Studying Boron Isotope Fractionation in Water. The journal of physical chemistry. A (2023)
Amin Alibakhshi, Julien Steffen, Carlos Pinilla, Bernd Hartke
Comparison of Implicit and Explicit Solvent Approaches in Ab Initio Evaluation of Thermochemistry in Solution: Application in Studying Boron Isotope Fractionation in Water. The journal of physical chemistry. A 127 (11) (2023)
Florian Spenke, Bernd Hartke
Graph-based Automated Macro-Molecule Assembly. Journal of chemical information and modeling 62 (16) (2022)
Amin Alibakhshi, Bernd Hartke
Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning. Nature communications 13 (1) (2022)
Amin Alibakhshi, Bernd Hartke
Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model. Nature communications 12 (1) (2021)
Antonia Freibert, Johannnes M Dieterich, Bernd Hartke
Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization. Journal of computational chemistry 40 (22) (2019)
Henrik R Larsson, Jens Riedel, Jie Wei, Friedrich Temps, Bernd Hartke
Resonance dynamics of DCO (X̃ 2A') simulated with the dynamically pruned discrete variable representation (DP-DVR). The Journal of chemical physics 148 (20) (2018)
Mark Dittner, Bernd Hartke
Globally Optimal Catalytic Fields - Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration. Journal of chemical theory and computation 14 (7) (2018)
Julien Steffen, Bernd Hartke
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 147 (16) (2018)
Tim Raeker, Bernd Hartke
Full-Dimensional Excited-State Intramolecular Proton Transfer Dynamics of Salicylic Acid. The journal of physical chemistry. A 121 (32) (2017)

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Publication Activity (10 Years)

Top Topics

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Bernd Hartke