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Journal of Chemical Theory and Computation|November 22, 2022
An Embedded Fragment Method for Molecules in Strong Magnetic FieldsBenjamin T Speake, Tom J P Irons, Meilani Wibowo, et al.Physical Chemistry Chemical Physics : PCCP|May 29, 2009
TDDFT diagnostic testing and functional assessment for triazene chromophoresMichael J G Peach, C Ruth Le Sueur, Kenneth Ruud, et al.The Journal of Chemical Physics|November 8, 2022
Exact constraints and appropriate norms in machine-learned exchange-correlation functionalsKanun Pokharel, James W Furness, Yi Yao, et al.Physical Chemistry Chemical Physics : PCCP|November 25, 2010
Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anionsBalázs Hajgató, Frank De Proft, Dénes Szieberth, et al.Physical Chemistry Chemical Physics : PCCP|May 12, 2007
Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthaleneAndrew J Robbins, William T K Ng, Dominik Jochym, et al.Journal of the American Chemical Society|July 15, 2011
Experimental and theoretical studies of the photophysical properties of 2- and 2,7-functionalized pyrene derivativesAndrew G Crawford, Austin D Dwyer, Zhiqiang Liu, et al.Chembiochem : a European Journal of Chemical Biology|August 21, 2009
Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesisPitak Nasomjai, Darwin W Reed, David J Tozer, et al.Organic & Biomolecular Chemistry|February 27, 2004
The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonatedCaroline R S Briggs, Mark J Allen, David O'Hagan, et al.Dalton Transactions (Cambridge, England : 2003)|December 21, 2020
Structural and electronic studies of substituted m-terphenyl lithium complexesAndrew J Valentine, Ana M Geer, Laurence J Taylor, et al.Organometallics|September 26, 2022
Structural and Electronic Studies of Substituted m-Terphenyl Group 12 ComplexesAndrew J Valentine, Laurence J Taylor, Ana M Geer, et al.Pageof 18