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The Journal of Physical Chemistry. A|October 2, 2009
High level QM/MM modeling of the formation of the tetrahedral intermediate in the acylation of wild type and K73A mutant TEM-1 class A beta-lactamaseJohannes C Hermann, Juliette Pradon, Jeremy N Harvey, et al.Journal of Chemical Theory and Computation|July 3, 2019
Ab Initio Calculations for Spin-Gaps of Non-Heme Iron ComplexesQuan Manh Phung, Carlos Martín-Fernández, Jeremy N Harvey, et al.Inorganic Chemistry|September 10, 2011
Nitrogen atom transfer from iron(IV) nitrido complexes: a dual-nature transition state for atom transferJeremiah J Scepaniak, Charles G Margarit, Jeremy N Harvey, et al.Journal of the American Chemical Society|September 7, 2018
Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled CapsulesHenrik Daver, Andrés G Algarra, Julius Rebek, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|November 9, 2017
Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference AnalysisBalazs Pinter, Artiom Chankisjijev, Paul Geerlings, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|November 1, 2017
Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional TheoryCarlo Alberto Gaggioli, Leonardo Belpassi, Francesco Tarantelli, et al.Physical Chemistry Chemical Physics : PCCP|October 8, 2024
Reaction pathways leading to HPALD intermediates in the OH-initiated oxidation of isoprenePéter Szabó, Zhen Liu, Jean-François Müller, et al.Journal of the American Chemical Society|May 2, 2003
The azulene-to-naphthalene rearrangement revisited: a DFT study of intramolecular and radical-promoted mechanismsRoger W Alder, Stephen P East, Jeremy N Harvey, et al.Chemical Communications (Cambridge, England)|February 15, 2003
Factors controlling the relative stabilities of cis- and trans-[PtX2L2] isomers: Chatt and Wilkins--50 years onJeremy N Harvey, Katie M Heslop, A Guy Orpen, et al.Inorganic Chemistry|May 24, 2019
Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence ReconciledDamiano Ricciarelli, Quan Manh Phung, Leonardo Belpassi, et al.Pageof 19