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C&EN2d
Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions
§ Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Vicuña Mackenna 4860, Casilla 306, Correo 22, Santiago, Chile *To whom ...
C&EN4d
Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks
† Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin—Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States ‡ Department of Chemical and Biological ...
SciELO6d
A perspective on applications of ligand-field analysis: inspiration from electron paramagnetic resonance spectroscopy of coordination complexes of transition metal ions
The balance of this perspective will survey a variety of transition metal systems, most of which were encountered during the course of HFEPR studies in collaboration ... and ligand field analysis ...