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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 […]

Electronic delocalization in coordination polymers based on bimetallic carboxylates

Published: Jul 29th, 2014

Castro, M. A.; Roitberg, A. E.; Cukiernik, F. D. . Electronic delocalization in coordination polymers based on bimetallic carboxylates Journal of Theoretical Chemistry and Computation., 2013-04-29 Abstract: Computational methods (DFT […]

Crown-complexation of protonated amino acids: influence on IRMPD spectra

Published: Jul 29th, 2014

Stedwell, C. N.; Galindo, J. F.; Gulyuz, K.; Roitberg, A. E.; Polfer, N. C.. Crown-complexation of protonated amino acids: influence on IRMPD spectra Journal of Physical Chemistry A., 2012-08-14 Abstract: […]

pH-replica exchange Molecular Dynamics in proteins using a discrete protonation method.

Published: Jul 29th, 2014

Sabri Dashti, D.; Meng, Y.; Roitberg, A. E.. pH-replica exchange Molecular Dynamics in proteins using a discrete protonation method. Journal of Physical Chemistry B., 2012-06-13 Abstract: Protonation equilibria in biological […]

Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (HREMD) Simulations

Published: Jul 29th, 2014

Meng, Yilin; Dashti, Danial Sabri; Roitberg, Adrian E.. Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (HREMD) Simulations Journal of Chemical Theory and Computation, 2011-07-28 Abstract: Alchemical […]