John Keith's Professional Homepage

John A. Keith

Life-time Member of the
Materials and Process Simulation Center

Email
john.keith[at]gmail.com
Personal Website
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Education:
Wesleyan University, Middletown, CT - B.A. with high honors in chemistry (2001)
California Institute of Technology, Pasadena, CA - Ph.D. in computational chemistry (2007)
Research Interests:
Homogeneous/heterogeneous catalysis processes
Organometallic and inorganic reaction mechanisms
Implicit and explicit solvation methods
Development of multi-scale simulation methods
Science pedagogy and community outreach
Research Projects:
The Wacker Process Mechanisms -- Computational elucidation of olefin oxidation by PdCl2 catalysts with CuCl2 co-catalysts. First principles quantum mechanics calculations to determine the intimate nature the controversial quintessential organometallic process.
The Enantioselective Tsuji Allylation Reaction Mechanism -- Computational elucidation of processes for the formation of quaternary stereocenters in high yields and enantiopurities. (In collaboration with experimentalists in Brian Stoltz’s lab).
Reactive Force-Field Development -- A modified implementation of ReaxFF for greater flexibility for applications in homogeneous catalysis and fuel cell design.
Visualizing Organometallic Reaction Processes -- Generation of animated movies of molecular orbitals obtained from quantum mechanics used to understand canonical organometallic reactions.
Research Methods:
Wavefunction and density functional based quantum chemistry methods (cluster and periodic approaches)
Molecular dynamics forcefields (reactive and non-reactive approaches)
Publications:
John A. Keith, Jonas Oxgaard, William A. Goddard, III. “Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation.” J. Am. Chem. Soc. 2006, 128, 3132-3133
John A. Keith, Douglas C. Behenna, Justin T. Mohr, Sandy Ma, Smaranda C. Marinescu, Jonas Oxgaard, Brian M. Stoltz, William A. Goddard, III. “The Inner-Sphere Process in the Enantioselective Tsuji Allylation Reaction with (S)-t-Bu-phosphinooxazoline Ligands.” J. Am. Chem. Soc. 2007, 129, 11876-11877
John A. Keith, Robert J. Nielsen, Jonas Oxgaard, William A. Goddard, III. “Unraveling the Wacker Oxidation Mechanisms.” J. Am. Chem. Soc. 2007, 129, 12342-12343
Presentations:
“The role of chloride effects in the Wacker process mechanism” John A. Keith, Jonas Oxgaard, William A. Goddard, III. Poster presentation at the Symposium of Computational Chemical Dynamics: From Gas-Phase to Condensed-Phase Systems, Minneapolis, MN (2004)
“Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation” John A. Keith, Jonas Oxgaard, William A. Goddard, III. Poster presentation at the 232nd ACS National Meeting, San Francisco, CA (2006)
“Computational determination of the Tsuji asymmetrical allylation reaction mechanism” John A. Keith, Douglas Behenna, Justin T. Mohr, Sandy Ma, Jonas Oxgaard, Brian M. Stoltz, William A. Goddard, III. Oral presentation at the 232nd ACS National Meeting, San Francisco, CA (2006)
“Computational determination of the inner sphere enantioselective Tsuji allylation reaction” John A. Keith, Douglas Behenna, Justin T. Mohr, Sandy Ma, Jonas Oxgaard, Brian M. Stoltz, William A. Goddard, III. Poster presentation at the Inorganic Reaction Mechanisms Gordon Conference, Ventura, CA (2007)
Teaching Experience:
Teaching assistant in introductory chemistry (Ch 141 and 142 - Wesleyan University)
General chemistry lab instructor (CHEM 1021 - University of MN)
Organic chemistry lab instructor (Ch 4b - Caltech)
Teaching assistant in physical chemistry (Ch 21a - Caltech)
Head teaching assistant for chemical bonding course (Ch 120a - Caltech)
Guest lecturer for organometallic chemistry (Ch 154 - Caltech)
Outreach and Volunteer Experience:
Past volunteer and co-director of the Caltech Classroom Connection, an organization devoted to creating partnerships between Caltech scientists and local public school teachers for the benefit of public education in science.
Awards and Distinctions:
Selected Phi Beta Kappa (spring 2001)
American Chemical Society Connecticut Valley Section award (2001)
Bradley Prize for outstanding chemistry thesis (2001)
American Chemical Society Analytical Award (2000)
Future Plans:
Collaborations with Dr. Timo Jacob previously of the Fritz-Haber Institute of the Max Planck Society and now at the Universität Ulm. Plans include investigations into chemical reactions at metal electrode surfaces, reactive forcefield design, ab initio treatments of solvated complexes, and QM/MM development for heterogeneous catalysis and fuel-cell simulations.
CV, references, and teaching evaluations are available by request