Computational Chemistry

Analytical Bond-Order Potential for the Cadmium Telluride Binary System

by Bryan Wong

Physical Review B, 85, 115206 (2012)

Spectroscopic, Structural, and Theoretical Studies of Halide Complexes with a Urea-Based Tripodal Receptor

by Bryan Wong

Inorganic Chemistry, 51, 4274 (2012)

A Quinoline Based bis-Urea Receptor for Anions: A Selective Receptor for Hydrogen Sulfate

by Bryan Wong

Natural Product Communications, 7, 301 (2012)

Using swarm intelligence for finding transition states and reaction paths

by Stephen Chen

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

by Fabio Trani

Malgorzata Biczysko, Julien Bloino, Giuseppe Brancato, Ivo Cacelli, Chiara Cappelli, Alessandro Ferretti, Alessandro Lami, Susanna Monti, Alfonso Pedone, Giacomo Prampolini, Cristina Puzzarini, Fabrizio Santoro, Fabio Trani and Giovanni Villani
Theor. Chem. Acc. 131, 1201 (2012)
http://dx.doi.org/10.1007/s00214-012-1201-3

Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond …

by Isaiah Sumner

Hydrogen tunneling in an enzyme active site: A quantum wavepacket dynamical perspective

by Isaiah Sumner

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

by Isaiah Sumner

Quantum wavepacket ab initio molecular dynamics: An approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects

by Isaiah Sumner

Proton Transport Pathways in [NiFe]-Hydrogenase

by Isaiah Sumner

NLO properties of interacting polyene chains

by Shihyen Chen

A C3 Symmetric Nitrate Complex with a Tripodal Receptor

by Bryan Wong

Crystal Growth & Design, 11, 959 (2011)

Studies of Intersystem Crossing Dynamics in Acetylene

by Bryan Wong

Journal of Chemical Physics, 126, 184307 (2007)

Thermodynamic Calculations for Molecules with Asymmetric Internal Rotors. II. Application to the 1,2-Dihaloethanes

by Bryan Wong

Journal of Computational Chemistry, 29, 481 (2008)

An Embedded-Atom Method Interatomic Potential for Pd-H Alloys

by Bryan Wong

Journal of Materials Research, 23, 704 (2008)

Evolution of Chemical Bonding During HCN←→HNC Isomerization as Revealed Through Nuclear Quadrupole Hyperfine Structure

by Bryan Wong

Angewandte Chemie International Edition, 47, 2969 (2008)

Separation of Long-Range and Short-Range Interactions in Rydberg States of Diatomic Molecules

by Bryan Wong

Journal of Chemical Physics, 128, 194301 (2008)

Nuclear Quadrupole Hyperfine Structure in HC14N/H14NC and DC15N/D15NC Isomerization: A Diagnostic Tool for Characterizing Vibrational Localization

by Bryan Wong

Physical Chemistry Chemical Physics, 10, 5599 (2008)

Coumarin Dyes for Dye-Sensitized Solar Cells: A Long-Range-Corrected Density Functional Study

by Bryan Wong

Journal of Chemical Physics, 129, 214703 (2008)

Charge-Transfer Properties of Dye-Sensitized Solar Cells via Long-Range-Corrected Density Functional Theory

by Bryan Wong

Materials Research Society Symposium Proceedings, 1120E, 1120-M01-03 (2008)