Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model von Alibakhshi, Amin, Hartke, Bernd

Volltext

Globally optimal catalytic fields for a Diels–Alder reaction von Dittner, Mark, Hartke, Bernd

Volltext

Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning von Alibakhshi, Amin, Hartke, Bernd

Volltext

Approximate photochemical dynamics of azobenzene with reactive force fields von Li, Yan, Hartke, Bernd

Volltext

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

Volltext

Efficient global optimization of reactive force-field parameters von Dittner, Mark, Müller, Julian, Aktulga, Hasan Metin, Hartke, Bernd

Volltext

On the brink of self-hydration: the water heptadecamer von Hartke, Bernd

Volltext

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data von Müller, Julian, Hartke, Bernd

Volltext

Resonance dynamics of DCO (X̃ A′2) simulated with the dynamically pruned discrete variable representation (DP-DVR) von Larsson, Henrik R., Riedel, Jens, Wei, Jie, Temps, Friedrich, Hartke, Bernd

Volltext

Observable-targeting global cluster structure optimization von Dieterich, Johannes M, Hartke, Bernd

Volltext

Axitinib: A Photoswitchable Approved Tyrosine Kinase Inhibitor von Schmidt, Dorian, Rodat, Theo, Heintze, Linda, Weber, Jantje, Horbert, Rebecca, Girreser, Ulrich, Raeker, Tim, Bußmann, Lara, Kriegs, Malte, Hartke, Bernd, Peifer, Christian

Volltext

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra von Rauhut, Guntram, Hartke, Bernd

Volltext

Dependence of Vaporization Enthalpy on Molecular Surfaces and Temperature: Thermodynamically Effective Molecular Surfaces von Alibakhshi, Amin, Hartke, Bernd

Volltext

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

Volltext

Ultrafast dynamics of UV-excited trans- and cis-ferulic acid in aqueous solutions von Wang, Shuangqing, Schatz, Sebastian, Stuhldreier, Mayra C, Böhnke, Hendrik, Wiese, Joss, Schröder, Carsten, Raeker, Tim, Hartke, Bernd, Keppler, Julia K, Schwarz, Karin, Renth, Falk, Temps, Friedrich

Volltext

Investigation of the Impact of High Concentration LiTFSI Electrolytes on Silicon Anodes with Reactive Force Field Simulations von Cavers, Heather, Steffen, Julien, Gogoi, Neeha, Adelung, Rainer, Hartke, Bernd, Hansen, Sandra

Volltext

Graph-based Automated Macro-Molecule Assembly von Spenke, Florian, Hartke, Bernd

Volltext

Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration von Dittner, Mark, Hartke, Bernd

Volltext

Global optimization von Hartke, Bernd

Volltext

Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses von Dieterich, Johannes, Hartke, Bernd

Volltext