CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
Simulation of the cyclic voltammetric response of an outer-sphere redox species with inclusion of electrical double layer structure and ohmic potential dropEdwards, Martin AndrewPhysical Chemistry Chemical Physics2023
Reliability of computed signs and intensities for vibrational circular dichroism spectraMagyarfalvi, GaborPhysical Chemistry Chemical Physics2011
Advances in methods and algorithms in a modern quantum chemistry program packageBaker, JonPhysical Chemistry Chemical Physics2006
Singlet and triplet state properties of substituted flavothionesBecker, Ralph S.Physical Chemistry Chemical Physics2003
Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bandsFüsti-Molnár, LászlóPhysical Chemistry Chemical Physics2001
Density functional implementation of a Gaussian-weighted operator for spin densitiesBaker, JonPhysical Chemistry Chemical Physics2000
Density functional implementation of a Gaussian-weighted operator for spin densitiesPulay, PeterPhysical Chemistry Chemical Physics2000
Density functional implementation of a Gaussian-weighted operator for spin densitiesWang, BingPhysical Chemistry Chemical Physics2000