Chemistry
Califano, Marco.
"Model-independent determination of the carrier multiplication time constant in CdSe nanocrystals ."
Physical Chemistry Chemical Physics 11.43 (2009): 10180-84.
Califano, Mark.
"Direct and Inverse Auger Processes in InAs Nanocrystals: Can the Decay Signature of a Trion Be Mistaken for Carrier Multiplication?"
ACS Nano 3.9 (2009): 2706-14.
Notman, Rebecca , and Tiffany R. Walsh.
"Molecular Dynamics Studies of the Interactions of Water and Amino Acid Analogues with Quartz Surfaces."
Langmuir 25.3 (2009): 1638-44.
Fowler, Philip W., Sebastien Geroult, Shantenu Jha, Gabriel Waksman et al..
"Rapid, Accurate, and Precise Calculation of Relative Binding Affinities for the SH2 Domain Using a Computational Grid."
Journal of Chemical Theory and Computation 3.3 (2007): 1193-202.
Thyveetil, Mary-Ann, Peter V. Coveney, James L. Suter, and H C. Greenwell.
"Emergence of Undulations and Determination of Materials Properties in Large-Scale Molecular Dynamics Simulation of Layered Double Hydroxides."
Chemistry of Materials 19.23 (2007): 5510-23.
Amanda Barnard
Shaping Nanometer-Scale Architecture Through Surface Chemistry
Advanced Materials 10.1002/adma.200401041
Amanda Barnard
Size dependent phase stability of carbon nanoparticles: Nanodiamond versus fullerenes
Journal of Chemical Physics 10.1063/1.1545450
Amanda Barnard
Ab Initio Modeling of Diamond Nanowire Structures
Nano Letters 10.1021/nl034169x
David Wright
Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases
Journal of Chemical Information and Modeling 10.1021/ci100007w
David Wright
Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases
Journal of Chemical Information and Modeling 10.1021/ci8000937
Dmitry Shalashilin
Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model
Journal of Chemical Physics 10.1063/1.3153302
Dmitry Shalashilin
Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
Journal of Chemical Physics 10.1063/1.3442747
Dmitry Shalashilin
Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables
Journal of Chemical Physics 10.1063/1.2969101
Dmitry Shalashilin
Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes
Journal of Chemical Physics 10.1063/1.2828509
Heok N Ch'Ng
Densification of Powder Compact Containing Large and Small Pores
Journal of the American Ceramic Society 10.1111/j.1551-2916.2008.02915.x
Hugh Martin
Determination of Free Energy Profiles for the Translocation of Polynucleotides through α-Hemolysin Nanopores using Non-Equilibrium Molecular Dynamics Simulations
Journal of Chemical Theory and Computation 10.1021/ct9000894
Ileana Stoica
Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases
Journal of the American Chemical Society 10.1021/ja0779250
Jeremy Rabone
An Adaptable Peptide-Based Porous
Material Science 10.1126/science.1190672
kashif sadiq
Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases
Journal of the American Chemical Society 10.1021/ja0779250
Kitiyaporn Wittayanarakul
A detailed binding free energy study of 2 : 1 ligand–DNA complex formation by experiment and simulation
Physical Chemistry Chemical Physics 10.1039/B910574C
M. T. Dove
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project
Molecular Simulation 10.1080/08927020600883293
Mary-Ann Thyveetil
Emergence of Undulations and Determination of Materials Properties in Large-Scale Molecular Dynamics Simulation of Layered Double Hydroxides
Chemistry of Materials 10.1021/cm070923u
Mary-Ann Thyveetil
Large-Scale Molecular Dynamics Study of Montmorillonite Clay: Emergence of Undulatory Fluctuations and Determination of Material Properties
Journal of Physical Chemistry 10.1021/jp070294b
Mary-Ann Thyveetil
Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides
Journal of The American Chemical Society 10.1021/ja077679s
Michelle Sahai
A comparative analysis of the role of water in the binding pockets of ionotropic glutamate receptors
Physical Chemistry Chemical Physics 10.1039/C004336B
Paul Sherwood
Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials
International Journal of Quantum Chemistry 10.1002/qua.20032
Paul Sherwood
Supramolecular Chemistry of Halogens: Complementary Features of Inorganic (M−X) and Organic (C−X‘) Halogens Applied to M−X···X‘−C Halogen Bond Formation
Journal of American Chemical Society 10.1021/ja0435182
Paul Sherwood
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
Journal of Molecular Structure: THEOCHEM 10.1016/s0166-1280(03)00285-9
Rebecca Notman
Molecular dynamics studies of the interactions of water and amino acid analogues with quartz surfaces.
Langmuir 10.1021/la803324x
Richard Bonar-Law
Dirhodium (II) carboxylate complexes as building blocks. cis-Chelating dicarboxylic acids designed to bridge the dinuclear core
New Journal of Chemistry 10.1039/b310008a
Ranjit Vijayan
A comparative analysis of the role of water in the binding pockets of ionotropic glutamate receptors
Physical Chemistry Chemical Physics 10.1039/C004336B
Shunzhou Wan
A Comparative Study of the COX-1 and COX-2 Isozymes Bound to Lipid Membranes
Journal of Computational Chemistry 10.1002/jcc.21130
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