Thomas Hughes

发表

Realistic cluster modeling of electron transport and trapping in solvated TiO2 nanoparticles.

Richard A Friesner, Michael Steigerwald, Jing Zhang, 2012, Journal of the American Chemical Society.

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Jing Zhang, Mathew D. Halls, Thomas F. Hughes, 2013 .

Natural linear-scaled coupled-cluster theory with local transferable triple excitations: applications to peptides.

R. Bartlett, Thomas Hughes, N. Flocke, 2008, The journal of physical chemistry. A.

Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450.

R. Friesner, Thomas Hughes, 2012, Journal of chemical theory and computation.

Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory.

R. Friesner, Thomas Hughes, 2011, The journal of physical chemistry. B.

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

R. Friesner, M. Halls, D. Philipp, 2017, Journal of chemical theory and computation.

Application of the transfer Hamiltonian formalism to high‐energy model systems

R. Bartlett, Thomas Hughes, Josh Mcclellan, 2005 .

Accurate Force Field Development for Modeling Conjugated Polymers.

Richard A Friesner, Michelle Lynn Hall, Thomas F Hughes, 2012, Journal of chemical theory and computation.

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

Joseph E. Goose, M. Halls, A. Goldberg, 2020, ACS Applied Polymer Materials.

Molecular-Level Examination of Amorphous Solid Dispersion Dissolution.

P. Winget, Thomas Hughes, J. Shelley, 2021, Molecular pharmaceutics.

Inhibitors Tethered Near the Acetylcholinesterase Active Site Serve as Molecular Rulers of the Peripheral and Acylation Sites*

Thomas Hughes, T. Rosenberry, A. Spatola, 2003, Journal of Biological Chemistry.

Highly efficient implementation of pseudospectral time‐dependent density‐functional theory for the calculation of excitation energies of large molecules

Mathew D. Halls, Alexander Goldberg, Woody Sherman, 2016, J. Comput. Chem..

Design of Organic Electronic Materials With a Goal-Directed Generative Model Powered by Deep Neural Networks and High-Throughput Molecular Simulations

M. Halls, K. Leswing, Thomas Hughes, 2022, Frontiers in Chemistry.

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes.

Richard A Friesner, Thomas F Hughes, R. Friesner, 2011, Journal of chemical theory and computation.

Transferability in the natural linear-scaled coupled-cluster effective Hamiltonian approach: Applications to dynamic polarizabilities and dispersion coefficients.

R. Bartlett, Thomas Hughes, 2008, The Journal of chemical physics.

In silico evaluation of highly efficient organic light-emitting materials

Mathew D. Halls, David J. Giesen, Thomas F. Hughes, 2016, Organic Photonics + Electronics.

Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method.

R. Friesner, Thomas Hughes, Steven V Jerome, 2014, The journal of physical chemistry. B.

Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450

R. Friesner, Thomas Hughes, Steven V Jerome, 2016, Protein science : a publication of the Protein Society.

A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation.

Richard A Friesner, Thomas F Hughes, R. Friesner, 2012, Physical chemistry chemical physics : PCCP.

MODELING THERMOSET POLYMERS AT THE ATOMIC SCALE : PREDICTION OF CURING , GLASS TRANSITION TEMPERATURES AND MECHANICAL PROPERTIES

J. Sanders, Thomas Hughes, D. Giesen, 2017 .