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1by Pamela H.W. Svensson (11019529)“... Cystine". CONTENTS Input file for geometry optimization of protonated Cystine molecule Fully optimized...”
Published 2021
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2“... attributes to an Atom Adds a check for molecule initialisation with an odd number of electrons...”
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3by Pamela H.W. Svensson“... Cystine". CONTENTS Input file for geometry optimization of protonated Cystine molecule Fully optimized...”
Published 2021
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4“... versions, because I really don't like cal :) Support for .mol2 inputs. Currently, the order "@ MOLECULE...”
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5“.../duartegroup/autodE/pull/105 Improve Molecule constructor in https://github.com/duartegroup/autodE/pull/106...”
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6by Pamela H.W. Svensson“... production runs to study fragmentation of NimH and INimH molecules at different charge states for Siesta...”
Published 2023
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7by Yujie Liu“...A program for calculating F3 and F4 order parameters of water molecules, can be used in ICE...”
Published 2021
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8by Yujie Liu“...A program for calculating F3 and F4 order parameters of water molecules. can be used in ICE...”
Published 2021
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9by Yujie Liu“...A program for calculating F3 and F4 order parameters of water molecules, can be used in ICE...”
Published 2021
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10by Baiardi, Alberto, Bensberg, Moritz, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Grimmel, Stephanie A., Gugler, Stefan, Haag, Moritz P., Heuer, Michael A., Müller, Charlotte H., Polonius, Severin, Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus“... for the ORCA calculator Settings for placing solvent molecules are summarized in SolventPlacementSettings, all...”
Published 2022
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11by Baiardi, Alberto, Bensberg, Moritz, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Grimmel, Stephanie A., Gugler, Stefan, Haag, Moritz P., Heuer, Michael A., Müller, Charlotte H., Polonius, Severin, Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus“... for the ORCA calculator Settings for placing solvent molecules are summarized in SolventPlacementSettings , all...”
Published 2022
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12by Baiardi, Alberto, id_orcid:0 000-0001-9112-8664, Bensberg, Moritz, id_orcid:0 000-0002-3479-4772, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Grimmel, Stephanie A., Gugler, Stefan, id_orcid:0 000-0001-6257-1923, Haag, Moritz P., Heuer, Michael A., Müller, Charlotte H., id_orcid:0 000-0002-6640-5065, Polonius, Severin, Simm, Gregor N., Sobez, Jan-Grimo, id_orcid:0 000-0002-3264-0622, Steiner, Miguel, id_orcid:0 000-0002-7634-7268, Türtscher, Paul, id_orcid:0 000-0002-7021-5643, Unsleber, Jan Patrick, id_orcid:0 000-0003-3465-5788, Vaucher, Alain C., Weymuth, Thomas, id_orcid:0 000-0001-7102-7022, Reiher, Markus, id_orcid:0 000-0002-9508-1565“... for the ORCA calculator Settings for placing solvent molecules are summarized in <code>SolventPlacementSettings...”
Published 2022
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