المؤلفون: Wagner E. Richter (10630683), Leonardo J. Duarte (10630686), Roy E. Bruns (2145862)

مصطلحات موضوعية: Science Policy, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, GAPT, charge model, QTAIM

Relation: https://figshare.com/articles/journal_contribution/Are_GAPT_Charges_Really_Just_Charges_/15078896

الاتاحة: https://doi.org/10.1021/acs.jcim.1c00165.s001

المؤلفون: Leonardo J. Duarte (4510849), Wagner E. Richter (4510852), Roy E. Bruns (2145862), Paul L. A. Popelier (11466731)

مصطلحات موضوعية: Biophysics, Biochemistry, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, reverse lewis acidity, main factor behind, lewis acidity trend, interacting quantum atom, increasing halogen electronegativity, acidity trend exhibited, relative energy gradient, topological analysis suggests, cctdp analysis shows, attractive electrostatic energy, 3 , iqa energies indicates, b – x, pyramidal geometry observed, electrostatic energy, repulsive energy, iqa energies, b charges, pyramidal geometry, pyramidal geometries, two processes, reaction path, infrared intensities, highly dependent

Relation: https://figshare.com/articles/journal_contribution/Electrostatics_Explains_the_Reverse_Lewis_Acidity_of_BH_sub_3_sub_and_Boron_Trihalides_Infrared_Intensities_and_a_Relative_Energy_Gradient_REG_Analysis_of_IQA_Energies/16661048

الاتاحة: https://doi.org/10.1021/acs.jpca.1c05766.s001

المؤلفون: Wagner E. Richter (10630683), Leonardo J. Duarte (10630686), Luciano N. Vidal (2480077), Roy E. Bruns (2145862)

مصطلحات موضوعية: Biophysics, Inorganic Chemistry, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, charge model, DC, vibrational motion, intensity, Placzek program, Comprehensive Approach, charge models, CCT, AC, Atomic Level, molecule, CCTDP, equation, population analysis, contribution, input examples

Relation: https://figshare.com/articles/journal_contribution/AC_DC_Analysis_Broad_and_Comprehensive_Approach_to_Analyze_Infrared_Intensities_at_the_Atomic_Level/14408109

الاتاحة: https://doi.org/10.1021/acs.jpca.1c01314.s001

المؤلفون: Wagner E. Richter (10630683), Leonardo J. Duarte (10630686), Luciano N. Vidal (2480077), Roy E. Bruns (2145862)

مصطلحات موضوعية: Biophysics, Inorganic Chemistry, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, charge model, DC, vibrational motion, intensity, Placzek program, Comprehensive Approach, charge models, CCT, AC, Atomic Level, molecule, CCTDP, equation, population analysis, contribution, input examples

Relation: https://figshare.com/articles/dataset/AC_DC_Analysis_Broad_and_Comprehensive_Approach_to_Analyze_Infrared_Intensities_at_the_Atomic_Level/14408112

الاتاحة: https://doi.org/10.1021/acs.jpca.1c01314.s002