Theoretical Chemistry Purdue

Slipchenko Group

Group Members

Principal Investigator

Dr. Lyudmila Slipchenko

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

FMO: 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

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 


Qifeng Chen

email: chen2438 at purdue edu dot 

Development of exciton modeling tool at Purdue NanoHUB

Ryan Thomas DeRue

Ryan Thomas DeRue

email: rderue at purdue dot edu

Simulation of phase diagram of methane clathrates 

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



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

DFT for inter-molecular interactions
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

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


Ammonia-oxygen exciplex;
development of flexible EFP Fragments

Hanjing Xu

Deployment of ibefp at NanoHUB:
Machine learning
Developement of iSpiEFP

Jen Werner

email: jw1701 at georgetown dot edu 

Cation-pi interactions

Brian Kiel

email: briankiel7 at gmail dot com

LibEFP tutorial

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