Theoretical Chemistry Purdue
Slipchenko Group
Group Members
Principal Investigator
Dr. Lyudmila Slipchenko
Professor
Office: WTHR 265H
Phone: (765) 494-5255
Email: lslipchenko at purdue dot edu
Web: Bio
Current Members
Dr. Danil Kaliakin
office: WTHR 260
e-mail: dkaliaki at purdue dot edu
FMO2 : Fenna-Matthews-Olson protein X Fragment Molecular Orbital method
Yen Bui
office: WTHR 261
e-mail: ybui at purdue dot edu
EFP for biological molecules
Steered molecular dynamics
Claudia Viquez Rojas
office: WTHR 260
email: cviquezr at purdue dot edu
Exchange-repulsion in EFP
Vibronic interactions in chromophores
Yongbin Kim
office: WTHR 261
email: ybkim at purdue dot edu
Exciton interactions in photosynthetic proteins
Flexible EFP
Jia Lin Cheoh
e-mail: jcheoh at purdue dot edu
Monte Carlo method for EFP
Computational science, machine learning, deep learning and algorithms
Former group members
Dr. Ben Nebgen
email: bnebgen at lanl dot gov
Electronic structure of flexible bi- and tri-chromophores
vibronic coupling model
Excited state proton transfer
Electronic excited states in aromatic radicals
Pradeep Kumar Gurunathan
email:
PNNL:
Nikita Dubinets
email: nikita dot dubinets at gmail edu
Solvatochromic shifts in bioorganic chromophores
Flexible EFP
Dr. Carlos Borca
email: borcapa at gmail dot com
website
DFT for inter-molecular interactions
EFP MD
Applications in atmospheric chemistry
Solubility and crystallization of polymers
Dr. Ilya Kaliman
email: ilya dot kaliman at gmail dot com
development of QM/EFP methods;
development of EFP library
Prof. Dmytro Kosenkov
email: dkosenkov at monmouth dot edu
web: http://bluehawk.monmouth.edu/~dkosenko/
Solvent effects on electronic transitions in organic chromophores;
development of QM/EFP methods;
energy transfer in photosynthetic proteins
Dr. Mike Hands
Investigation of non-covalent interactions with EFP
Dr. Frank Lee Emmert III
Electronic structure of the flexible bichromophore, diphenylmethane;
electronic structure of substituted cyclo-butadienes;
development of exchange-repulsion term in EFP
Dr. Levi M. Haupert
web: http://nezmatul.users.sourceforge.net
Ammonia-oxygen exciplex;
development of flexible EFP Fragments
Hanjing Xu
Sung Min Hong
email: sung10042004 at gmail dot com
Electronic structure and vibronic couplings in di- and tri-chromophores
Excited state proton transfer
Joanna C. Flick
EFP fragment recognition and identification;
visualization of EFP inputs and outputs with WebMO
Stephanie Thompson
Electronic structure and singlet-triplet energy splittings in ethynyl cyclobutadiene