المؤلفون: Vilhjálmur Ásgeirsson (7854128), Benedikt Orri Birgisson (11150612), Ragnar Bjornsson (1303791), Ute Becker (736439), Frank Neese (736441), Christoph Riplinger (1609360), Hannes Jónsson (1847959)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Sociology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, calculation, image, force evaluations, Nudged Elastic Band Method, performance, spring constants increase, saddle points, ORCA, energy-weighted CI-NEB method, saddle point search, NEB-TS, saddle point

Relation: https://figshare.com/articles/journal_contribution/Nudged_Elastic_Band_Method_for_Molecular_Reactions_Using_Energy-Weighted_Springs_Combined_with_Eigenvector_Following/15000740

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00462.s001

المؤلفون: Marta Gałyńska (10036044), Vilhjálmur Ásgeirsson (7854128), Hannes Jónsson (1847959), Ragnar Bjornsson (1303791)

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Ecology, Immunology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Diamine Cation, DMP, quantum chemistry, CCSD, energy difference, cluster calculations, delocalized state, Delocalized States, N atoms, energy barrier, diamine molecule, multireference configuration intera., density functionals, Rydberg spectroscopy measurements

Relation: https://figshare.com/articles/journal_contribution/Localized_and_Delocalized_States_of_a_Diamine_Cation_Resolution_of_a_Controversy/13645008

الاتاحة: https://doi.org/10.1021/acs.jpclett.0c03651.s001

المؤلفون: Nico Spiller (11690231), Ragnar Bjornsson (1303791), Serena DeBeer (1325124), Frank Neese (736441)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Inorganic Chemistry, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, scaled calculated frequency, polarizable continuum illustrates, detailed quantum mechanics, carbon monoxide binding, bridging belt sulfides, stabilizing specific co, diamagnetically substituted femoco, ray structure shows, local electronic structure, mm model predicts, mm model incorporates, binding redox state, 2 , 1 , initial terminal co, ray structure, electronic structure, mm model, bridging co, redox state, atomic structure, co binds, cluster model

Relation: https://figshare.com/articles/dataset/Carbon_Monoxide_Binding_to_the_Iron_Molybdenum_Cofactor_of_Nitrogenase_a_Detailed_Quantum_Mechanics_Molecular_Mechanics_Investigation/17003033

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c02649.s001

المؤلفون: Vilhjálmur Ásgeirsson (7854128), Benedikt Orri Birgisson (11150612), Ragnar Bjornsson (1303791), Ute Becker (736439), Frank Neese (736441), Christoph Riplinger (1609360), Hannes Jónsson (1847959)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Sociology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, calculation, image, force evaluations, Nudged Elastic Band Method, performance, spring constants increase, saddle points, ORCA, energy-weighted CI-NEB method, saddle point search, NEB-TS, saddle point

Relation: https://figshare.com/articles/dataset/Nudged_Elastic_Band_Method_for_Molecular_Reactions_Using_Energy-Weighted_Springs_Combined_with_Eigenvector_Following/15000743

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00462.s002

المؤلفون: Marta Gałyńska (10036044), Vilhjálmur Ásgeirsson (7854128), Hannes Jónsson (1847959), Ragnar Bjornsson (1303791)

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Ecology, Immunology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Diamine Cation, DMP, quantum chemistry, CCSD, energy difference, cluster calculations, delocalized state, Delocalized States, N atoms, energy barrier, diamine molecule, multireference configuration intera., density functionals, Rydberg spectroscopy measurements

Relation: https://figshare.com/articles/dataset/Localized_and_Delocalized_States_of_a_Diamine_Cation_Resolution_of_a_Controversy/13645011

الاتاحة: https://doi.org/10.1021/acs.jpclett.0c03651.s002