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Journal of Chemical Theory and Computation|November 19, 2024
Creating Benchmarks for Lithium Clusters and Using Them for Testing and ValidationMaryam Mansoori Kermani, Donald G TruhlarPhysical Chemistry Chemical Physics : PCCP|December 17, 2025
Hydrogenation of ethylene over molybdenum-sulfur complexes supported on UiO-66Maryam Mansoori Kermani, Matthew Neurock, Donald G TruhlarThe Journal of Physical Chemistry Letters|August 8, 2025
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe-S Dimer ClustersDayou Zhang, Maryam Mansoori Kermani, Donald G TruhlarThe Journal of Physical Chemistry Letters|July 14, 2023
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large MoleculesMaryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, et al.Journal of the American Chemical Society|February 27, 2024
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, et al.Pageof 1