A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space von Jensen, Jan H

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Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods von Jensen, Jan H

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pKalculator: A pKa predictor for C–H bonds von Borup, Rasmus M, Ree, Nicolai, Jensen, Jan H

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Graphical analysis of pH-dependent properties of proteins predicted using PROPKA von Rostkowski, Michał, Olsson, Mats H M, Søndergaard, Chresten R, Jensen, Jan H

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Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions von Rasmussen, Maria H., Seumer, Julius, Jensen, Jan H.

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Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions von Kromann, Jimmy C, Jensen, Jan H, Kruszyk, Monika, Jessing, Mikkel, Jørgensen, Morten

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Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms von Strandgaard, Magnus, Seumer, Julius, Jensen, Jan H

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RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions von Ree, Nicolai, Göller, Andreas H., Jensen, Jan H.

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Prediction of pK a Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods von Jensen, Jan H., Swain, Christopher J., Olsen, Lars

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Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets von Rasmussen, Maria H., Duan, Chenru, Kulik, Heather J., Jensen, Jan H.

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The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-Molecule Insulators von Garner, Marc H, Koerstz, Mads, Jensen, Jan H, Solomon, Gemma C

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Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm von Ree, Nicolai, Koerstz, Mads, Mikkelsen, Kurt V., Jensen, Jan H.

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A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates von Christensen, Oliver, Schlosser, Rasmus Dalsgaard, Nielsen, Rasmus Buus, Johansen, Jes, Koerstz, Mads, Jensen, Jan H, Mikkelsen, Kurt V

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Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's von Ugur, Ilke, Marion, Antoine, Parant, Stéphane, Jensen, Jan H, Monard, Gerald

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Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry von Steinmann, Casper, Fedorov, Dmitri G, Jensen, Jan H

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Fully Integrated Effective Fragment Molecular Orbital Method von Pruitt, Spencer R, Steinmann, Casper, Jensen, Jan H, Gordon, Mark S

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The effective fragment molecular orbital method for fragments connected by covalent bonds von Steinmann, Casper, Fedorov, Dmitri G, Jensen, Jan H

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Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions von Rasmussen, Maria H., Seumer, Julius, Jensen, Jan H.

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RegioML: predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning von Ree, Nicolai, Göller, Andreas H., Jensen, Jan H.

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Automated quantum chemistry for estimating nucleophilicity and electrophilicity with applications to retrosynthesis and covalent inhibitors von Ree, Nicolai, Göller, Andreas H, Jensen, Jan H

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