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Chemistry: Recent submissions
Now showing items 441-460 of 964
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Analytical Development and Application of Optical Microcavities
(University of Kansas, 2015-12-31)Optical microcavities are desirable label-free sensors due to their sensitive detection capabilities. In particular, microsphere resonators achieve high sensitives by confining and recirculating light within their spherical ... -
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations
(American Meteorological Society, 2014)Methods for fast and reliable computation of electronic excitation energies are in short supply, and little is known about their systematic performance. This work reports a comparison of several low-scaling approximations ... -
A time-dependent polarizable continuum model: Theory and application
(AIP Publishing, 2005)This work presents an extention of the polarizable continuum model to explicitly describe the time-dependent response of the solvent to a change in the solute charge distribution. Starting from an initial situation in which ... -
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
(AIP Publishing, 2006)In this paper a novel approach to study the formation and relaxation of excited states in solution is presented within the integral equation formalism version of the polarizable continuum model. Such an approach uses the ... -
Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree–Fock
(AIP Publishing, 2009)Equation of motion coupled-cluster singles and doubles (EOM-CCSD) is one of the most accurate computational methods for the description of one-electron vertical transitions. However, its O(N6) scaling, where N is the number ... -
On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
(AIP Publishing, 2009-11-02)In this work, we quantitatively investigate the difference between the linear response (LR) and the equation of motion (EOM) coupled cluster (CC) approaches in the calculation of transition properties, namely, dipole and ... -
Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
(AIP Publishing, 2010-02-23)We present a study of excitation energies in solution at the equation of motioncoupled cluster singles and doubles (EOM-CCSD) level of theory. The solvent effect is introduced with a state specific polarizable continuum ... -
A variational formulation of the polarizable continuum model
(AIP Publishing, 2010-07-07)Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most ... -
Link atom bond length effect in ONIOM excited state calculations
(AIP Publishing, 2010-08-05)We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This ... -
Brueckner doubles coupled cluster method with the polarizable continuum model of solvation
(AIP Publishing, 2011-06-28)We present the theory and implementation for computing the (free) energy and its analytical gradients with the Brueckner doubles (BD) coupled cluster method in solution, in combination with the polarizable continuum model ... -
CCSD-PCM: Improving upon the reference reaction field approximation at no cost
(AIP Publishing, 2011-08-11)The combination of the coupled cluster (CC) method with the polarizable continuum model (PCM) of solvation requires a much larger computational effort than gas phase CC calculations, since the PCM contribution depends ... -
Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation
(AIP Publishing, 2013-09-17)This work reports the first implementation of the frequency dependent linear response (LR) function for the coupled cluster singles and doubles method (CCSD) combined with the polarizable continuum model of solvation for ... -
The effect of bromine on the Schiff bases
(University of Kansas, 1929) -
Anodic deposition of a robust iridium-based water-oxidation catalyst from organometallic precursors
(Royal Society of Chemistry, 2011)Artificial photosynthesis, modeled on natural light-driven oxidation of water in Photosystem II, holds promise as a sustainable source of reducing equivalents for producing fuels. Few robust water-oxidation catalysts capable ... -
Some derivatives of glutamic and glucose phosphoric acids
(University of Kansas, 1928) -
The ionization of phosphonium iodide
(University of Kansas, 1926) -
A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM
(American Institute of Physics, 2013)The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the ... -
On the constitution of certain thiazolidones derivated from the 2-p-tolyl thiazolidone
(University of Kansas, 1927) -
Methods of determining the specific gravity of gas
(University of Kansas, 1923) -
Two-Photon Excitation of trans-Stilbene: Spectroscopy and Dynamics of Electronically Excited States Above S1
(ACS Publications, 2015-07-23)The photoisomerization dynamics of trans-stilbene have been well studied in the lowest excited state, but much less is known about the behavior following excitation to higher-lying electronically excited states. This ...