Showing results (1-10 of 27) with videos related to
Sort By:
Pageof 3
Journal of Chemical Information and Modeling|February 24, 2026
Machine Learning-Assisted Local-to-Global Optimization Strategy for Accelerated Molecular Cluster Structure PredictionGunjan R Ramteke, K V Jovan JoseJournal of the American Chemical Society|April 20, 2023
Cascading Effect of Large Molecular Motion in Crystals: A Topotactic Polymorphic Transition Paves the Way to Topochemical PolymerizationCijil Raju, Gunjan R Ramteke, K V Jovan Jose, et al.Journal of Chemical Theory and Computation|November 19, 2015
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based ApproachK V Jovan Jose, Krishnan RaghavachariJournal of Chemical Theory and Computation|January 14, 2016
Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based ApproachK V Jovan Jose, Krishnan RaghavachariJournal of Chemical Theory and Computation|February 15, 2017
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent EnvironmentK V Jovan Jose, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 21, 2015
Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM BoundariesK V Jovan Jose, Krishnan RaghavachariChirality|November 30, 2016
Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptidesK V Jovan Jose, Krishnan RaghavachariThe Journal of Physical Chemistry. A|June 13, 2025
Geometric Guidance Integrated with Directed Electrostatics Strategy within a Graph Neural Network Approach for Nanocluster Structure PredictionSridatri Nandy, K V Jovan JoseJournal of Chemical Theory and Computation|January 15, 2025
Directed Electrostatics Strategy Integrated as a Graph Neural Network Approach for Accelerated Cluster Structure PredictionSridatri Nandy, K V Jovan JoseThe Journal of Chemical Physics|April 2, 2008
An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectraK V Jovan Jose, Shridhar R GadrePageof 3