E-LIB Suche - Ergebnisse für: Hughes, Thomas F.

1

Design of Organic Electronic Materials With a Goal-Directed..:

Kwak, H. Shaun ; An, Yuling ; Giesen, David J....
Frontiers in Chemistry. 9 (2022) - p. , 2022

2

Molecular-Level Examination of Amorphous Solid Dispersion D..:

Faiz Afzal, Mohammad Atif ; Lehmkemper, Kristin ; Sobich, Ekaterina...
Molecular Pharmaceutics. 18 (2021) 11 - p. 3999-4014 , 2021

Link: https://doi.org/10.1021/..

3

High-Throughput Molecular Dynamics Simulations and Validati..:

Afzal, Mohammad Atif Faiz ; Browning, Andrea R. ; Goldberg, Alexander...
ACS Applied Polymer Materials. 3 (2020) 2 - p. 620-630 , 2020

Link: https://doi.org/10.1021/..

4

Automated Transition State Search and Its Application to Di..:

Jacobson, Leif D. ; Bochevarov, Art D. ; Watson, Mark A....
Journal of Chemical Theory and Computation. 13 (2017) 11 - p. 5780-5797 , 2017

Link: https://doi.org/10.1021/..

5

Discovery of New Anode SEI Forming Additives Using an in si..:

Murdock, Stuart E. ; Hughes, Thomas F. ; Kwak, Shaun H....
ECS Transactions. 69 (2015) 1 - p. 67-74 , 2015

Link: https://doi.org/10.1149/..

6

Successful application of the DBLOC method to the hydroxyla..:

Jerome, Steven V. ; Hughes, Thomas F. ; Friesner, Richard A.
Protein Science. 25 (2015) 1 - p. 277-285 , 2015

Link: https://doi.org/10.1002/..

7

Accurate pKa Prediction in First-Row Hexaaqua Transition Me..:

Jerome, Steven V. ; Hughes, Thomas F. ; Friesner, Richard A.
The Journal of Physical Chemistry B. 118 (2014) 28 - p. 8008-8016 , 2014

Link: https://doi.org/10.1021/..

8

Jaguar: A high‐performance quantum chemistry software progr..:

Bochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F....
International Journal of Quantum Chemistry. 113 (2013) 18 - p. 2110-2142 , 2013

Link: https://doi.org/10.1002/..

9

A B3LYP-DBLOC empirical correction scheme for ligand remova..:

Hughes, Thomas F. ; Harvey, Jeremy N. ; Friesner, Richard A.
Physical Chemistry Chemical Physics. 14 (2012) 21 - p. 7724 , 2012

Link: https://doi.org/10.1039/..

10

Accurate Force Field Development for Modeling Conjugated Po..:

DuBay, Kateri H. ; Hall, Michelle Lynn ; Hughes, Thomas F....
Journal of Chemical Theory and Computation. 8 (2012) 11 - p. 4556-4569 , 2012

Link: https://doi.org/10.1021/..

11

Realistic Cluster Modeling of Electron Transport and Trappi..:

Zhang, Jing ; Hughes, Thomas F. ; Steigerwald, Michael..
Journal of the American Chemical Society. 134 (2012) 29 - p. 12028-12042 , 2012

Link: https://doi.org/10.1021/..

12

Development of Accurate DFT Methods for Computing Redox Pot..:

Hughes, Thomas F. ; Friesner, Richard A.
Journal of Chemical Theory and Computation. 8 (2012) 2 - p. 442-459 , 2012

Link: https://doi.org/10.1021/..

13

Systematic Investigation of the Catalytic Cycle of a Single..:

Hughes, Thomas F. ; Friesner, Richard A.
The Journal of Physical Chemistry B. 115 (2011) 29 - p. 9280-9289 , 2011

Link: https://doi.org/10.1021/..

14

Correcting Systematic Errors in DFT Spin-Splitting Energeti..:

Hughes, Thomas F. ; Friesner, Richard A.
Journal of Chemical Theory and Computation. 7 (2010) 1 - p. 19-32 , 2010

Link: https://doi.org/10.1021/..

15

Transferability in the natural linear-scaled coupled-cluste..:

Hughes, Thomas F. ; Bartlett, Rodney J.
The Journal of Chemical Physics. 129 (2008) 5 - p. , 2008

Link: https://doi.org/10.1063/..