Publications
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Assessment of fragmentation strategies for large proteins using the multilayer molecules-in- molecular approach Bishnu Thapa, Daniel Beckett, K.V. Jovan Jose, K.Raghavachari, J.Chem.Theory Comput. 2018, 14, 3.
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Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions Sibali Debnath, Arkajyothi Sengupta, K.V. Jovan Jose, K.Raghavachari, J.Chem.Theory Comput. 2018, 14, 12.
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Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment, K. V. Jovan Jose, K. Raghavachari, J. Chem. Theory Comput. 2017,13,3.
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Raman optical activity spectra for large molecules through molecules-in-molecules fragment-based approach
K.V Jovan Jose, K. Raghavachari, J. Chem. Theory Comput., 2016, 12 (2), 585-594.
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Vibrational circular dichroism spectra for large molecules through molecules-in-molecules fragment-based approach
K.V Jovan Jose, D. Beckett, K. Raghavachari, J. Chem. Theory Comput., 2015. 11 (9), 4238-4247.
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Evaluation of energy gradients and infrared vibrational spectra through molecules-in-molecules fragment-based approach K.V Jovan Jose, K. Raghavachari, J. Chem. Theory Comput., 2015, 11 (3), 950-961.
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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.
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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.