K. V. Jovan Jose
Assistant Professor
| Ph. D. |
University of Pune, 2009 |
| Postdoctoral Research |
Ruhr-Universität Bochum, Germany, 2010 - 2011 |
|
Indiana University, United States, 2012 - 2016 |
|
| Assistant Professor |
University of Hyderabad, 2017 - Present |
Phone: +91- 40- 23134834, E-mail: jovanjose@uohyd.ac.in
Research Interests
- Development of new theoretical methods for evaluating the spectroscopic properties of large molecules.
- Prediction of crystal structures of organic molecules from the molecule information.
- Development of reactive force fields using artificial neural networks.
- Understanding folding pathways of peptides.
- Molecular electrostatic potential and topography.
- Developing efficient algorithms for building molecular clusters with specific properties.
Selected Publications
- Raman optical activity spectra for large molecules through molecules-in-molecules fragment-based approach
KV Jovan Jose, K Raghavachari, J. Chem. Theory Comput., 2016, 12 (2), 585-594
- Vibrational circular dichroism spectra for large molecules through molecules-in-molecules fragment-based approach
KV Jovan Jose, D Beckett, K Raghavachari, J. Chem. Theory Comput., 2015. 11 (9), 4238-4247
- Evaluation of energy gradients and infrared vibrational spectra through molecules-in-molecules fragment-based approach
KV Jovan Jose, K Raghavachari, J. Chem. Theory Comput., 2015, 11 (3), 950-961
- Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM: QM Boundaries
KV Jovan Jose, K Raghavachari, J. Chem. Theory Comput., 2014, 10 (10), 4351-4359
- Construction of high-dimensional neural network potentials using environment-dependent atom pairs
KV Jovan Josee, N Artrith, J Behler, The J. Chem. Phys., 2011, 136 (19), 194111