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Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

Published: Aug 26th, 2016

Prakash Verma and Rodney J Bartlett. fIncreasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials J. Chem. Phys. 145, 034108 […]

Importance of finite-temperature exchange correlation for warm dense matter calculations

Published: Aug 26th, 2016

Valentin V. Karasiev,* L´azaro Calder´ın, and S. B. Trickey. Importance of finite-temperature exchange correlation for warm dense matter calculations PHYSICAL REVIEW E 93, 063207 (2016), 2016-06-23 Abstract: The effects of […]

Frank Discussion of the Status of Ground-State Orbital-Free DFT

Published: Aug 26th, 2016

Valentin V. Karasiev, Samuel B. Trickey. Frank Discussion of the Status of Ground-State Orbital-Free DFT Advances in Quantum Chemistry, vol. 71, pp. 221–245 (2015), 2015-06-17 Abstract: F.E. Harris has been […]

Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters

Published: Jan 21st, 2016

T. Vazhappilly, R. H. Hembree, and D. A. Micha. Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters J. Chem. Phys. vol. 144, p. […]

Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations

Published: Aug 24th, 2015

Valentin V. Karasiev ∗, Debajit Chakraborty, S.B. Trickey. Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations Computer Physics Communications 192 (2015) 114–123, 2015-03-09 Abstract: Smooth, […]

Statistical downscaling multi-model forecasts for seasonal precipitation and surface temperature over southeastern USA

Published: Sep 9th, 2014

i Tian; Christopher J. Martinez; Wendy D. Graham; Syewoon Hwang.. Statistical downscaling multi-model forecasts for seasonal precipitation and surface temperature over southeastern USA Journal of Climate, 2014-09-15 Abstract: This study […]

Synthesis and Structure of the First Bridgehead Silylium Ion

Published: Jul 29th, 2014

Rudolf J. Wehmschulte,*, Kenneth K. Laali, Gabriela L. Borosky, and Douglas R. Powell. Synthesis and Structure of the First Bridgehead Silylium Ion Organometallics dx.doi.org/10.1021/om5003792 |, 2014-05-07 Abstract: We report the […]

Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation

Published: Jul 29th, 2014

Swails, J.; York, D.; Roitberg, A. E.. Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation Journal of Chemical Theory and Computation., […]

Electronic Excited State-specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks

Published: Jul 29th, 2014

Galindo, J.; Fernandez-Alberti, S.; Roitberg, A. E.. Electronic Excited State-specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks The Journal of Physical Chemistry C., 2013-11-26 Abstract: Dendrimers are excellent candidates […]

Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase

Published: Jul 29th, 2014

Pierdominici-Sottile, G.; Palma, J.; Roitberg, A. E.. Free energy computations identify the mutations required to confer trans-sialidase activity into Trypanosoma rangeli Sialidase Proteins: Structure, Function and Bioinformatics, 2013-10-17 Abstract: Trypanosoma […]