Susan Rempe
Susan Rempe
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Coordination numbers of alkali metal ions in aqueous solutions
S Varma, SB Rempe
Biophysical chemistry 124 (3), 192-199, 2006
2692006
The Hydration Number of Li+ in Liquid Water
SB Rempe, LR Pratt, G Hummer, JD Kress, RL Martin, A Redondo
Journal of the American Chemical Society 122 (5), 966-967, 2000
2162000
Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals
D Asthagiri, LR Pratt, ME Paulaitis, SB Rempe
Journal of the American Chemical Society 126 (4), 1285-1289, 2004
1912004
Tuning ion coordination architectures to enable selective partitioning
S Varma, SB Rempe
Biophysical journal 93 (4), 1093-1099, 2007
1662007
The hydration number of Na+ in liquid water
SB Rempe, LR Pratt
Fluid Phase Equilibria 183, 121-132, 2001
1542001
K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints
S Varma, D Sabo, SB Rempe
Journal of molecular biology 376 (1), 13-22, 2008
1522008
Modeling electrochemical decomposition of fluoroethylene carbonate on silicon anode surfaces in lithium ion batteries
K Leung, SB Rempe, ME Foster, Y Ma, JMM del la Hoz, N Sai, ...
Journal of the Electrochemical Society 161 (3), A213, 2013
1312013
The glutaminase activity of L-asparaginase is not required for anticancer activity against ASNS-negative cells
WK Chan, PL Lorenzie, A Anishkin, P Purwaha, DM Rogers, S Sukharev, ...
Blood 123, 3596-3606, 2014
1292014
Ab initio molecular dynamics calculations of ion hydration free energies
K Leung, SB Rempe, OA von Lilienfeld
The Journal of chemical physics 130 (20), 204507, 2009
1282009
Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
K Leung, SB Rempe
The Journal of chemical physics 122 (18), 184506, 2005
1122005
Density functional theory and DFT+ U study of transition metal porphines adsorbed on Au (111) surfaces and effects of applied electric fields
K Leung, SB Rempe, PA Schultz, EM Sproviero, VS Batista, ...
Journal of the American Chemical Society 128 (11), 3659-3668, 2006
1082006
Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models
TW Whitfield, S Varma, E Harder, G Lamoureux, SB Rempe, B Roux
Journal of chemical theory and computation 3 (6), 2068-2082, 2007
982007
Inner shell definition and absolute hydration free energy of K+(aq) on the basis of quasi-chemical theory and ab initio molecular dynamics
SB Rempe, D Asthagiri, LR Pratt
Physical Chemistry Chemical Physics 6 (8), 1966-1969, 2004
982004
Ion selectivity from local configurations of ligands in solutions and ion channels
D Asthagiri, PD Dixit, S Merchant, ME Paulaitis, LR Pratt, SB Rempe, ...
Chemical physics letters 485 (1-3), 1-7, 2010
842010
Salt permeation and exclusion in hydroxylated and functionalized silica pores
K Leung, SB Rempe, CD Lorenz
Physical review letters 96 (9), 095504, 2006
782006
Structural transitions in ion coordination driven by changes in competition for ligand binding
S Varma, SB Rempe
Journal of the American Chemical Society 130 (46), 15405-15419, 2008
752008
Design principles for K+ selectivity in membrane transport
S Varma, DM Rogers, LR Pratt, SB Rempe
Journal of General Physiology 137 (6), 479-488, 2011
742011
Interactions and structure of poly (dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies
M Tsige, T Soddemann, SB Rempe, GS Grest, JD Kress, MO Robbins, ...
The Journal of chemical physics 118 (11), 5132-5142, 2003
682003
Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory
HS Ashbaugh, D Asthagiri, LR Pratt, SB Rempe
Biophysical chemistry 105 (2-3), 323-338, 2003
672003
Ab initio molecular dynamics study of formate ion hydration
K Leung, SB Rempe
Journal of the American Chemical Society 126 (1), 344-351, 2004
632004
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Artikler 1–20