Group Members

Position: Post-Doc


Google Scholar

Research Gate


Dr. Vijay Singh​

Dr. Anil Mhashal​

Dr. Susanta Das

Former Members

Research Interests: First principles study of electronic, magnetic, optical and chemical bonding properties of functional materials in the field of renewable energy.


Position: Post-Doc


Google Scholar

Research Gate


Research Interests: Molecular modeling and simulation of bio-molecular systems. Theoretical investigation of enzyme catalyzed reactions from hybrid quantum mechanics/molecular mechanics Hamiltonians.


Position: Post-Doc


Google Scholar 

Research Interests: My research mainly focuses on enzyme catalysis of formation of terpenes. Currently I investigate the bio-synthesis of Selinadiene catalyzed by Selinadiene synthase applying hybrid QM/MM methods.


Dr. Arup Chakraborty​

Position: Post-Doc


Research Gate 

Research Interests: My area of research is computational condensed matter physics. At present, I am involved in searching for cathode materials for Li-ion batteries with high energy density and in the study of nano-clusters.


Dr. Sandeep Kumar​

Position: Post-Doc


Research Gate 

Research Interests: My research area of interest is in Computational and Theoretical Condensed Matter Physics. Specially, in the field of electronic and magnetic structure of ordered and disordered alloys. During my PhD, I have studied the electronic, magnetic and phononic properties of both ordered and disordered alloys using the Green's function-based Korringa-Kohn-Rostoker atomic sphere approximation method within the coherent potential approximation. Recently, I am focusing on the computational  design of Li-ion batteries using first-principles methods and  how dopants change the properties of these materials in terms of electronic, magnetic, chemical and other properties.


Dr. Ortal Marciano​

Position: Post-Doc


Research Interests: My research focuses on energy calculations of copper binding proteins (Atox, CuSB, CuSF)


Dr. Tamar Ansbacher​

Position: Senior Researcher


Research Interests: In our research, we investigate the detailed mechanism for taxadiene formation by taxadiene synthase. This contains a sequence of ring-closures and proton transfer steps, using computational hybrid QM/MM methods.


Yaron Pshetitsky​

Position: Ph.D. Student


Research Interests: ­­­My research mainly focuses on computational enzymology, particularly molecular modeling of enzymatic assisted hydride transfer reaction in DHFR. In addition, we develop software tools that helps conducting the simulations, and analyzing the data.


Masha Nihamkin​

Position: Ph.D. Student


Research Interests: ­­­The ion abundance of molecular clusters of chiral amino acids can strongly depend on their chiral composition. For example, the Serine octamer and the 12-mer of Proline are strongly enhanced by using enantiopure precursors. My research focuses on the influence of chiral composition of clusters of amino acids with other chiral amino acids and molecules on the ion abundance and in particular on the magic numbers that represent particularly stable structures.


Efrat Pahima​

Position: M.Sc.


Research Interests: ­­­Enzyme catalysis of formation of terpenes, applying hybrid QM/MM methods;

Thermodynamic properties calculations for Terpenes as biofuel material using DFT.


Jennifer Shulamit Shpilman​

Position: M.Sc.


Research Interests: ­­­Examine potential bio-inspired oxygen reduction catalysts for fuel cells, namely metallocorroles. We study and characterize metallocorroles with different structure to understand how it affects the catalytic activity. We investigated the metallocorroles by performing DFT calculations, to estimate their stability and electronic structure.



Post-doc at University of Pittsburgh


Senior researcher, Blavatnik Center for Drug Discovery, Tel-Aviv University


Researcher at Pepticom


Chem & Energy Tech. Manager LG electronics


Scientific advisor at Pearl Cohen Zedek Latzer Baratz


Senior researcher, Weizmann Institute of Science




Chemical Toxicologist at Teva Pharmaceutical Industries Ltd in the Chemical & Computational Toxicology team


Ph.D. student, Bar-Ilan University


Head of quality assurance, Shaniv Paper Industries Ltd.


Chromatography and Mass-Spectroscopy Application support and training at Eldan Electronic Instruments Co. Ltd.


Head of Mass Spectrometry Unit, Bar-Ilan University


Computational Chemistry Unit, Organic Chemistry

Department, Schulich Faculty of Chemistry, Technion


Software developer, Optimata


Computational chemist, Evogene


Molecular hematology lab worker, Sheba medical center

Name and position in group

Dr. Mudit Dixit, Post-doc


Dr. Tali Engel, Ph.D.



Dr. Alex Vardi, Post-doc


Dr. Alina Osnis, Ph.D.


Dr. Amir Rubinstein, M.Sc.


Dr. Asaf Azuri, M.Sc.


Ben Dlugatch, M.Sc.


Dr. Dvir Doron, Ph.D.



Haim Sazan, M.Sc.


Hila Martziano, M.Sc.


Karin Povolozki, M.Sc.



Dr. Michal Weitman, Post-doc


Dr. Monica Kosa, Post-doc



Dr. Reuven Eitan, Post-doc


Yehoshua Freud, M.Sc.


Neta Nitoker, M.Sc.

The Major Group 

Computational Chemistry • Chemical Biology • Materials Science