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Journal of Chemical Theory and Computation|May 7, 2019
Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation TheoryAbhishek Khedkar, Michael RoemeltPhysical Chemistry Chemical Physics : PCCP|July 30, 2020
An ab initio multireference study of reductive eliminations from organoferrates(iii) in the gas-phase: it is all about the spin stateAbhishek Khedkar, Michael RoemeltJournal of Chemical Theory and Computation|July 10, 2020
Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited StatesAbhishek Khedkar, Michael RoemeltPhysical Chemistry Chemical Physics : PCCP|August 6, 2021
Modern multireference methods and their application in transition metal chemistryAbhishek Khedkar, Michael RoemeltThe Journal of Physical Chemistry Letters|August 12, 2025
Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum ComputingShayantan Chaudhuri, Bang C Huynh, Ross Amory, et al.Pageof 1