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Periodic Trends from Metal Substitution in Bimetallic Mo-Based Phosphides for Hydrodeoxygenation and Hydrogenation Reactions
Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, Indiana 46556, United States Article Views are the COUNTER-compliant sum of full text ...
C&EN2d
Enhanced Sampling of Molecular Dynamics Simulations of a Polyalanine Octapeptide: Effects of the Periodic Boundary Conditions on Peptide Conformation
College of Life Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan *(K.K.) Tel: +81-77-566-1111 (4413). E-mail: [email protected]. Article Views are the ...
Enhancing molecular machine learning with quantum-chemical insight
Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...