| 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, 2007The Application of Semiempirical Methods in Drug Design
Advisor: Kenneth M. Merz, Jr., Professor of Chemistry |
| Bryan T. Op’t Holt | December 16, 2006Computational 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, 2006First 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, 2005On Electronic Representations in Molecular Reaction Dynamics
Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Igor V. Schweigert | August 6, 2005Ab Initio Density Functional Theory
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Wuming Zhu | August 6, 2005Numerical 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, 2005Energy Transfer in Dendrimers
Advisor: Jeffrey Krause, Professor of Chemistry and Physics |
| Anthony D. Yau | December 18, 2004A Parallel Direct Open-Shell Coupled-Cluster Singles and Doubles Algorithm
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Chun Zhang | December 18, 2004Transport Properties at Nano Scales via First Principles Studies
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry |
| Ariana Beste | May 1, 2004Independent Particle Theory with Electron Correlation
Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Thomas M. Henderson | May 1, 2004Short-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, 2004Controlling and Probing Atoms and Molecules with Ultrafast Laser Pulses
Advisor: Jeffrey Krause, Professor of Chemistry and Physics |
| David Masiello | May 1, 2004On the Canonical Formulation of Electrodynamics and Wave Mechanics
Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Decarlos Taylor | May 1, 2004The 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, 2004Quantum Dynamics of Finite Atomic and Molecular Systems Through Density Matrix Methods
Advisor: David A. Micha, Professor of Chemistry and Physics |
| Linlin Wang | May 1, 2004A Computational Study of Surface Adsorption and Desorption
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry |
| Maohua Du | December 20, 2003Theoretical Modeling and Design of Complex Materials
Advisor: Hai-Ping Cheng, Professor of Physics and Chemistry |
| Kevin L. Shuford | August 9, 2003Quantum Control of Charge Carrier Dynamics in Layered Semiconductor Heterostructures
Advisor: Jeffrey Krause, Professor of Chemistry and Physics |
| Andres Reyes | May 3, 2003Advisor: David A. Micha, Professor of Chemistry and Physics |
| Alberto Santana Varagas | May 3, 2003Photoinduced Quantum Dynamics of Adsorbates at Surfaces
Advisor: David A. Micha, Professor of Chemistry and Physics |
| Motoi Tobita | May 1, 2002Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Kenneth J. Wilson | May 1, 2002Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Anatol Blass | December 1, 2001Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Mauricio D. Coutinho-Neto | December 1, 2001Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Ted A. Obrien | December 1, 2000Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Yawen Hsiao | August 1, 1999Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Artan Qerushi | May 1, 2000Advisor: Hendrik J. Monkhorst, Professor of Physics and Chemistry |
| Charles Edwin Webster | May 1, 1999Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Piotr Boguslaw Rozyczko | December 1, 1998Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Zhigang Yi | December 1, 1998Advisor: David A. Micha, Professor of Chemistry and Physics |
| Cristian Cardenas-Lailhacar | August 1, 1998Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Herbert F. Da Costa | August 1 1998Advisor: David A. Micha, Professor of Chemistry and Physics |
| Greg M. Pearl | May 1, 1998Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Steven R. Gwaltney | December 1, 1997Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Jorge A. Morales | December 1, 1997Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Juan Jose G. Oreiro | December 1, 1997Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Joaquim Delphino Da Motta | May 1, 1997Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Junqiang Sun | May 1, 1997Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Ajith Dhammajeewa Perera | May 1, 1006Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Renee P. Mattie | August 1, 1995Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Robert L. Asher | May 1, 1995Advisor: David A. Micha, Professor of Chemistry and Physics |
| Xuehe Zheng | May 1, 1995Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics, N. Yngve Ohrn, Professor of Chemistry and Physics |
| Dairo Beksic | December 1, 1994Advisor: David A. Micha, Professor of Chemistry and Physics |
| Marshall Cory | May 1, 1994Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| David E. Bernholdt | May 1, 1993Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Monique R. Chacon | May 1, 1993Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Ricardo Luiz Longo | May 1, 1993Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Keith A. Runge | May 1, 1993Advisor: David A. Micha, Professor of Chemistry and Physics |
| Agustin C. Diz | August 1, 1992Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Walter J. Lauderdale | 12/1/1991Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| John David Baker | May 1, 1991Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Qun Feng | May 1, 1991Advisor: David A. Micha, Professor of Chemistry and Physics |
| Joel Maratin Cohen | December 1, 1990Advisor: David A. Micha, Professor of Chemistry and Physics |
| Kenneth Charles McGill | December 1, 1990Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
| Tadeusz S. Pluta | December 1, 1990Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Charles A. Taylor, Jr. | December 1, 1990Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Mark Alan Thompson | August 1, 1990Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| William A. Parkinson | December 1, 1989Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Shahul H. Nilar | May 1, 1989Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| David H. Magers | December 1, 1988Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Deepak Srivastava | December 1, 1988Advisor: David A. Micha, Professor of Chemistry and Physics |
| Gary Trucks | December 1, 1988Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Zaida Parra | August 1, 1988Advisor: David A. Micha, Professor of Chemistry and Physics |
| Edward A. Salter | August 1, 1988Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| Clifford D. Stodden | December 1, 1987Advisor: David A. Micha, Professor of Chemistry and Physics |
| Sohrab Zarrabian | December 1, 1987Advisor: Rodney J. Bartlett, Graduate Professor of Chemistry and Physics |
| John C. Culberson | May 1, 1987Advisor: Michael C. Zerner, Distinguished Professor of Chemistry and Physics |
| Rina Basu | December 1, 1985Advisor: N. Yngve Ohrn, Professor of Chemistry and Physics |
