المؤلفون: Matthew P. Kroonblawd, Paul Lafourcade, Laurence E. Fried, Jean-Bernard Maillet, Tommy Sewell

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, extreme conditions typical, electronic structure theory, electronic structure calculations, dependent elastic tensor, consistently yield similar, complicated dynamic responses, tatb single crystal, tatb crystal polymorphs, tatb crystal layers, describing tatb ’, existing ff models, dimer energy landscapes, physical properties compared, new tatb ff, benchmark data set, new clm ff, basic material properties, data set, energy landscape, ultimately govern, two variants, performance characteristics, paramount importance, main route

Relation: https://figshare.com/articles/journal_contribution/New_Nonreactive_Force_Field_for_Accurate_Molecular_Dynamics_Simulations_of_TATB_at_Extreme_Conditions/25365951

الاتاحة: https://doi.org/10.1021/acs.jced.3c00756.s001

المؤلفون: Matthew P. Kroonblawd, Paul Lafourcade, Laurence E. Fried, Jean-Bernard Maillet, Tommy Sewell

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, extreme conditions typical, electronic structure theory, electronic structure calculations, dependent elastic tensor, consistently yield similar, complicated dynamic responses, tatb single crystal, tatb crystal polymorphs, tatb crystal layers, describing tatb ’, existing ff models, dimer energy landscapes, physical properties compared, new tatb ff, benchmark data set, new clm ff, basic material properties, data set, energy landscape, ultimately govern, two variants, performance characteristics, paramount importance, main route

Relation: https://figshare.com/articles/dataset/New_Nonreactive_Force_Field_for_Accurate_Molecular_Dynamics_Simulations_of_TATB_at_Extreme_Conditions/25365954

الاتاحة: https://doi.org/10.1021/acs.jced.3c00756.s002