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1by 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“... solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available...”
Published 2022
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2by 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“... solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available...”
Published 2022
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3by 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“... solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available...”
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4“...Changes in v0.5.1 Fixed pz.convert.solvent_to_solution to take and return pK values instead of K...”
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5“...Changes in v0.5.1 Fixed pz.convert.solvent_to_solution to take and return p K values instead of K...”
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6“... support in https://github.com/duartegroup/autodE/pull/170 Allow defining a solvent_name in a TSguess...”
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7by Baiardi, Alberto, Bensberg, Moritz, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Feldmann, Robin, 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“...Changes: A custom implicit solvent may be defined for the Turbomole input creator through its...”
Published 2023
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8by Baiardi, Alberto, Bensberg, Moritz, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Feldmann, Robin, 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“...Changes: A custom implicit solvent may be defined for the Turbomole input creator through its...”
Published 2023
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9“...", method="PBEh-3c", in_file="ethanol.xyz", nproc=16, solvent="ethanol", solvation_model="SMD...”
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10“...", method="PBEh-3c", in_file="ethanol.xyz", nproc=16, solvent="ethanol", solvation_model="SMD...”
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11by 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, Feldmann, Robin, 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“...Changes: A custom implicit solvent may be defined for the Turbomole input creator through its...”
Published 2023
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