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Journal of Chemical Theory and Computation|June 28, 2024
Integrated Study on Methane Activation: Exploring Main Group Frustrated Lewis Pairs through Density Functional Theory, Machine Learning, and Machine-Learned Force FieldsIgnacio Migliaro, Thomas R CundariJournal of Chemical Information and Modeling|September 16, 2020
Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier HeightsIgnacio Migliaro, Thomas R CundariChemical Communications (Cambridge, England)|September 10, 2013
Chemical bonding involving d-orbitalsThomas R CundariInorganic Chemistry|September 23, 2017
Methane C-H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory StudyAhmad Najafian, Thomas R CundariThe Journal of Physical Chemistry. A|August 28, 2019
Computational Mechanistic Study of Electro-Oxidation of Ammonia to N2 by Homogenous Ruthenium and Iron ComplexesAhmad Najafian, Thomas R CundariThe Journal of Physical Chemistry. A|October 7, 2020
DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of DispersionQuan Jiang, Thomas R CundariInorganic Chemistry|September 26, 2017
Control of C-H Bond Activation by Mo-Oxo Complexes: pKa or Bond Dissociation Free Energy (BDFE)?Azadeh Nazemi, Thomas R CundariThe Journal of Physical Chemistry. A|June 27, 2017
Effect of Ancillary Ligands (A) on Oxidative Addition of CH4 to Rhenium(III) Complexes: A = B, Al, CH, SiH, N, and P Using MP2, CCSD(T), and MCSCF MethodsRiffat Parveen, Thomas R CundariPhysical Chemistry Chemical Physics : PCCP|October 16, 2020
Cyclic (alkyl)(amino)carbenes in organic and organometallic methane C-H activation: a DFT and MCSCF studyZhicheng Sun, Thomas R CundariInorganic Chemistry|August 27, 2019
Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn-Nitride Schiff Base Complexes: Methane ActivationAhmad Najafian, Thomas R CundariPageof 21