Testing the association of phenotypes with polyploiddy: An example using herbaceous and woody eudicots
Rosana Zenil-Ferguson, Jose M. Ponciano, J. Gordon Burleigh. Testing the association of phenotypes with polyploiddy: An example using herbaceous and woody eudicots Evolution Journal, 2017-03-29 Abstract: Although numerous studies have surveyed the frequency with which different plant characters are associated… Read More
Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials
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 (2016), 2016-07-20 Abstract: Core excitation energies are computed with time-dependent… Read More
Importance of finite-temperature exchange correlation for warm dense matter calculations
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 an explicit temperature dependence in the exchange correlation (XC) free-energy… Read More
Frank Discussion of the Status of Ground-State Orbital-Free DFT
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 a significant partner in our work on orbital-free density functional… Read More
Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters
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. 024107-1 (2016), 2016-01-11 Abstract: A new general computational procedure is… Read More
Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations
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, highly accurate analytical representations of Fermi–Dirac (FD) integral combinations important… Read More
Statistical downscaling multi-model forecasts for seasonal precipitation and surface temperature over southeastern USA
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 compared two types of approaches to downscale seasonal precipitation (P)… Read More
Synthesis and Structure of the First Bridgehead Silylium Ion
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 first successful synthesis of the long-sought arene-solvated bridgehead silylium ion… Read More
Constant pH replica exchange molecular dynamics in explicit solvent using discrete protonation states: implementation, testing, and validation
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., 2014-02-05 Abstract: By utilizing Graphics Processing Units, we show that… Read More