Prakash Verma |
August 9, 2011
Increasing the Applicability of Density Functional Theory
Advisor: Rodney J. Bartlett, Professor of Chemistry and Physics
|
Yue Yang |
August 9, 2011
Computational modelling and simulation of prenyltransferase and corresponding prenylation
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry
|
Yun-Wen Chen |
December 21, 2010
An Ab Initio Study of Alpha-Quartz (0001) Surface and Water-Silica Interface Interaction
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry
|
Yilin Meng |
August 10, 2010
Constant pH Replica Exchange Molecular Dynamics Study of Protein Structures and Dynamics
Advisor: Adrian E. Roitberg., Associate Professor of Chemistry
|
Xiao He |
May 4, 2010
Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry
|
Alexander F. Kemper |
May 4, 2010
Computational Studies of Correlated Electronic Systems
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry
|
Andrew Stephen Leathers |
August 11, 2010
Dissipative Quantum Molecular Dynamics in Gases and Condensed Media: A Density Matrix Treatment
Advisor: David A. Micha., Professor of Chemistry and Physics
|
Duane E. Williams |
August 11, 2009
Parameterization of Semiempirical Quantum Mechanical Methods for the Prediction of Nuclear Magnetic Resonance Chemical Shifts in Biologically Relevant Systems
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry
|
Sabri Alkis |
May 5, 2009
Computer Simulations of Self-Assembled Monolayers on the Au(111) Surface
Advisor: Jeffrey Krause, Professor of Chemistry and Physics and Adrian E. Roitberg, Associate Professor of Chemistry
|
Elena Dolghih |
May 5, 2009
Theoretical Studies of Dye-Labeled DNA Systems with Applications to Fluorescence Resonance Energy Transfer
Advisor: Adrian E. Roitberg, Associate Professor of Chemistry and Jeffrey Krause, Professor of Chemistry and Physics
|
Seth Allen Hayik |
May 5, 2009
Computational Studies of Protein-Ligand Interaction through QM/MM Methods and Virtual Screening
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry |
Julio Leopoldo Palma Anda |
May 5, 2009
Theoretical Investigations of Molecular Wires: Electronic Spectra and Electron Transport
Advisor: Jeffrey Krause, Professor of Chemistry and Physics |
Daniel J. Sindhikara |
May 5, 2009
A Sampling of Molecular Dynamics
Advisor: Adrian E. Roitberg., Associate Professor of Chemistry |
Chao Cao |
December 23, 2008
First-Principles and Multi-Scale Modeling of Nano-Scale Systems
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry
|
Thomas Frank Hughes |
Deccember 23, 2008
Transferability in Ab Initio Quantum Chemistry: Correlated Electronic Structure Theory for Large Molecules
Advisor: Rodney J. Bartlett, Professor of Chemistry and Physics
|
Georgios Leonis |
December 23, 2008
Theoretical Studies on Structure-Activity Relationships of FLP Neuropeptides
Advisor: Adrian E. Roitberg., Associate Professor of Chemistry
|
Ozlem Demir |
Thursday, July 24, 2008
Computational Study of Structure and Mechanism of Trypanosoma cruzi trans-sialidase
Advisor: Jeffrey L. Krause |
Andrew Taube |
Wednesday, July 23, 2008
Developments in Coupled-Cluster Theory Gradients and Potential Energy Surfaces
Advisor: Rodney J. Bartlett, Graduate Research Professor of Chemistry and Physics
|
Christina R. Crecca |
May 6, 2008
New Protein Structure Prediction Method Using Inter-Residue Distances and a Theoretical Investigation of the Isomerization of Azobenzene and Disubstituted Azobenzenes
Advisor: Adrian E. Roitberg, Associate Professor of Chemistry
|
Josh McClellan |
May 6, 2008
Adapted ab initio Theory: A Simplified Kohn-Sham Density Functional Theory
Advisor: Rodney J. Bartlett, Graduate Research Professor of Chemistry and Physics
|
Denis Bokhan |
December 18, 2007
Ab Initio Density Functional Theory for Open-Shell Systems, Excited States and Response Properties
Advisor: Rodney J. Bartlett, Graduate Research Professor of Chemistry and Physics
|
Seonah
Kim |
July 17, 2007
Simulating Temperature Jumps for Protein Folding Studies
Advisor: Adrian E. Roitberg, Associate Professor of Chemistry
|
Martin
Peters |
July 16, 2007
The Application of Semiempirical Methods in Drug Design
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry
|
Bryan T. Op't Holt |
December 16, 2006
Computational Studies of the Structure and Function of Metalloenzymes and the Performance of Density Functional Methods
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry
|
Alexander Pacheco |
August 12, 2006
First Principles Dynamics of Transient Light Absorption and Emission of Alkali Atoms Interacting with Rare Gas Atoms
Advisor: David A. Micha, Professor of Chemistry and Physics |
Benjamin Killian |
August 6, 2005
On Electronic Representations in Molecular Reaction Dynamics
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Igor V. Schweigert |
August 6, 2005
Ab Initio Density Functional Theory
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Wuming Zhu |
August 6, 2005
Numerical and Exact Density Functional Studies of Light Atoms in Strong Magnetic Fields
Advisor: Samuel B. Trickey, Professor of Physics and Chemistry
|
Wilfredo Ortiz |
April 30, 2005
Energy Transfer in Dendrimers
Advisor: Jeffrey Krause, Professor of Chemistry and Physics
|
Anthony D. Yau |
December 18, 2004
A Parallel Direct Open-Shell Coupled-Cluster Singles and Doubles Algorithm
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Chun Zhang |
December 18, 2004
Transport Properties at Nano Scales via First Principles Studies
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry
|
Ariana Beste |
May 1, 2004
Independent Particle Theory with Electron Correlation
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Thomas M. Henderson |
May 1, 2004
Short-Range Correlation in Molecular Physics: The Basis Set Problem and the Correlation Hole
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Corneliu Manescu |
May 1, 2004
Controlling and Probing Atoms and Molecules with Ultrafast Laser Pulses
Advisor: Jeffrey Krause, Professor of Chemistry and Physics
|
David Masiello |
May 1, 2004
On the Canonical Formulation of Electrodynamics and Wave Mechanics
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Decarlos Taylor |
May 1, 2004
The Transfer Hamiltonian: A Tool for Large Scale, Accurate, Molecular Dynamics Simulations Using Quantum Mechanical Potentials Ab Initio Density Functional Theory
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Brian R. Thorndyke |
May 1, 2004
Quantum Dynamics of Finite Atomic and Molecular Systems Through Density Matrix Methods
Advisor: David A. Micha, Professor of Chemistry and Physics |
Linlin Wang |
May 1, 2004
A Computational Study of Surface Adsorption and Desorption
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry
|
Maohua Du |
December 20, 2003
Theoretical Modeling and Design of Complex Materials
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry
|
Kevin L. Shuford |
August 9, 2003
Quantum Control of Charge Carrier Dynamics in Layered Semiconductor Heterostructures
Advisor: Jeffrey Krause, Professor of Chemistry and Physics
|
Andres Reyes |
May 3, 2003
Advisor: David A. Micha, Professor of Chemistry and Physics |
Alberto Santana Varagas |
May 3, 2003
Photoinduced Quantum Dynamics of Adsorbates at Surfaces
Advisor: David A. Micha, Professor of Chemistry and Physics |
Motoi Tobita |
May 1, 2002
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Kenneth J. Wilson |
May 1, 2002
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Anatol Blass |
December 1, 2001
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Mauricio D. Coutinho-Neto |
December 1, 2001
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Ted A. Obrien |
December 1, 2000
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Yawen Hsiao |
August 1, 1999
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Artan Qerushi |
May 1, 2000
Advisor: Hendrik J. Monkhorst, Professor of Physics and Chemistry
|
Charles Edwin Webster |
May 1, 1999
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Piotr Boguslaw Rozyczko |
December 1, 1998
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Zhigang Yi |
December 1, 1998
Advisor: David A. Micha, Professor of Chemistry and Physics |
Cristian Cardenas-Lailhacar |
August 1, 1998
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Herbert F. Da Costa |
August 1 1998
Advisor: David A. Micha, Professor of Chemistry and Physics |
Greg M. Pearl |
May 1, 1998
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Steven R. Gwaltney |
December 1, 1997
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Jorge A. Morales |
December 1, 1997
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Juan Jose G. Oreiro |
December 1, 1997
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Joaquim Delphino Da Motta |
May 1, 1997
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Junqiang Sun |
May 1, 1997
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Ajith Dhammajeewa Perera |
May 1, 1006
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Renee P. Mattie |
August 1, 1995
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Robert L. Asher |
May 1, 1995
Advisor: David A. Micha, Professor of Chemistry and Physics |
Xuehe Zheng |
May 1, 1995
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics, N. Yngve Öhrn, Professor of Chemistry and Physics
|
Dairo Beksic |
December 1, 1994
Advisor: David A. Micha, Professor of Chemistry and Physics |
Marshall Cory |
May 1, 1994
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
David E. Bernholdt |
May 1, 1993
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Monique R. Chacon |
May 1, 1993
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Ricardo Luiz Longo |
May 1, 1993
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Keith A. Runge |
May 1, 1993
Advisor: David A. Micha, Professor of Chemistry and Physics |
Agustin C. Diz |
August 1, 1992
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Walter J. Lauderdale |
12/1/1991
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
John David Baker |
May 1, 1991
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Qun Feng |
May 1, 1991
Advisor: David A. Micha, Professor of Chemistry and Physics |
Joel Maratin Cohen |
December 1, 1990
Advisor: David A. Micha, Professor of Chemistry and Physics |
Kenneth Charles McGill |
December 1, 1990
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|
Tadeusz S. Pluta |
December 1, 1990
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Charles A. Taylor, Jr. |
December 1, 1990
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Mark Alan Thompson |
August 1, 1990
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
William A. Parkinson |
December 1, 1989
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Shahul H. Nilar |
May 1, 1989
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
David H. Magers |
December 1, 1988
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Deepak Srivastava |
December 1, 1988
Advisor: David A. Micha, Professor of Chemistry and Physics |
Gary Trucks |
December 1, 1988
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Zaida Parra |
August 1, 1988
Advisor: David A. Micha, Professor of Chemistry and Physics |
Edward A. Salter |
August 1, 1988
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
Clifford D. Stodden |
December 1, 1987
Advisor: David A. Micha, Professor of Chemistry and Physics |
Sohrab Zarrabian |
December 1, 1987
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics
|
John C. Culberson |
May 1, 1987
Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics
|
Rina Basu |
December 1, 1985
Advisor: N. Yngve Öhrn, Professor of Chemistry and Physics
|