K. V. Jovan Jose
K. V. Jovan Jose
Research Associate
Verified email at indiana.edu - Homepage
Title
Cited by
Cited by
Year
Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test
GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ...
Acta Crystallographica Section B: Structural Science 65 (2), 107-125, 2009
3842009
Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test
DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ...
Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011
3542011
Construction of high-dimensional neural network potentials using environment-dependent atom pairs
KVJ Jose, N Artrith, J Behler
The Journal of chemical physics 136 (19), 194111, 2012
892012
Is there a hydrogen bond radius? Evidence from microwave spectroscopy, neutron scattering and X-ray diffraction results
B Lakshmi, AG Samuelson, KVJ Jose, SR Gadre, E Arunan
New Journal of Chemistry 29 (2), 371-377, 2005
472005
Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: Infrared matrix isolation and ab initio study
KV Jovan Jose, SR Gadre, K Sundararajan, KS Viswanathan
The Journal of chemical physics 127 (10), 104501, 2007
442007
An ab initio investigation on and clusters: Geometries and IR spectra
KV Jovan Jose, SR Gadre
The Journal of chemical physics 128 (12), 124310, 2008
322008
Evaluation of energy gradients and infrared vibrational spectra through molecules-in-molecules fragment-based approach
KVJ Jose, K Raghavachari
Journal of chemical theory and computation 11 (3), 950-961, 2015
302015
Molecular tailoring approach for exploring structures, energetics and properties of clusters
SR Gadre, KVJ Jose, AP Rahalkar
Journal of Chemical Sciences 122 (1), 47-56, 2010
282010
Vibrational circular dichroism spectra for large molecules through molecules-in-molecules fragment-based approach
KVJ Jose, D Beckett, K Raghavachari
Journal of chemical theory and computation 11 (9), 4238-4247, 2015
262015
Fragment-based approach for the evaluation of NMR chemical shifts for large biomolecules incorporating the effects of the solvent environment
KVJ Jose, K Raghavachari
Journal of Chemical Theory and Computation 13 (3), 1147-1158, 2017
252017
Raman optical activity spectra for large molecules through molecules-in-molecules fragment-based approach
KV Jovan Jose, K Raghavachari
Journal of Chemical Theory and Computation 12 (2), 585-594, 2016
222016
Ab initio study on (CO2)n clusters via electrostatics‐ and molecular tailoring‐based algorithm
KV Jovan Jose, SR Gadre
International Journal of Quantum Chemistry 109 (10), 2238-2247, 2009
172009
Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of clusters
JJ KV, SR Gadre
The Journal of chemical physics 129 (16), 164314, 2008
172008
Assessment of fragmentation strategies for large proteins using the multilayer molecules-in-molecules approach
B Thapa, D Beckett, KV Jovan Jose, K Raghavachari
Journal of chemical theory and computation 14 (3), 1383-1394, 2018
142018
Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules
KV Jovan Jose, K Raghavachari
Molecular Physics 113 (19-20), 3057-3066, 2015
132015
Iodo-Cycloisomerization of Aryl (Indol-3-Yl) Methane-Tethered Propargyl Alcohols to 3-Iodocarbazoles via Selective 1, 2-Alkyl Migration
S Yaragorla, D Bag, R Dada, KVJ Jose
ACS omega 3 (11), 15024-15034, 2018
112018
Molecules‐in‐molecules fragment‐based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of …
KVJ Jose, K Raghavachari
Chirality 28 (12), 755-768, 2016
102016
Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM: QM Boundaries
KV Jovan Jose, K Raghavachari
Journal of chemical theory and computation 10 (10), 4351-4359, 2014
82014
Fragment-based approaches for supramolecular interaction energies: Applications to foldamers and their complexes with anions
S Debnath, A Sengupta, KVJ Jose, K Raghavachari
Journal of chemical theory and computation 14 (12), 6226-6239, 2018
62018
Molecules-in-molecules fragment-based method for the accurate evaluation of vibrational and chiroptical spectra for large molecules
KVJ Jose, K Raghavachari
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems …, 2017
32017
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Articles 1–20