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Quantum Theory Project Layman's Guide to Quantum Theory
Ph.D.s Granted

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 Íhrn, 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 Íhrn, 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 Íhrn, Professor of Chemistry and Physics

Mauricio D. Coutinho-Neto December 1, 2001

Advisor: N. Yngve Íhrn, Professor of Chemistry and Physics

Ted A. Obrien December 1, 2000

Advisor: N. Yngve Íhrn, 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 Íhrn, Professor of Chemistry and Physics

Juan Jose G. Oreiro December 1, 1997

Advisor: N. Yngve Íhrn, 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 Íhrn, 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 Íhrn, 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 Íhrn, 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 Íhrn, 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 Íhrn, Professor of Chemistry and Physics

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