| 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 | 472 | 2009 |
| 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 | 454 | 2011 |
| Construction of high-dimensional neural network potentials using environment-dependent atom pairs KV Jose, N Artrith, J Behler The Journal of chemical physics 136 (19), 2012 | 140 | 2012 |
| 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 | 60 | 2005 |
| 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), 2007 | 53 | 2007 |
| 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 | 44 | 2017 |
| 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 | 42 | 2015 |
| 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 | 42 | 2015 |
| An ab initio investigation on (CO2) n and CO2 (Ar) m clusters: Geometries and IR spectra KV Jovan Jose, SR Gadre The Journal of chemical physics 128 (12), 2008 | 41 | 2008 |
| On the marine fauna of the Gulf of Kutch: A preliminary survey PW Gideon, PKB Menon, SRV Rao, KV Jose | 41 | 1957 |
| 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 | 34 | 2016 |
| Molecular tailoring approach for exploring structures, energetics and properties of clusters SR Gadre, KV Jovan Jose, AP Rahalkar Journal of Chemical Sciences 122, 47-56, 2010 | 33 | 2010 |
| 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 | 32 | 2018 |
| 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 | 28 | 2018 |
| 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 | 23 | 2015 |
| Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li) n clusters JJ KV, SR Gadre The Journal of Chemical Physics 129 (16), 2008 | 21 | 2008 |
| 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 | 20 | 2009 |
| Carbazole-based π-conjugated 2, 2′-Bipyridines, a new class of organic chromophores: Photophysical, ultrafast nonlinear optical and computational studies R Bodapati, GR Dey, GR Ramteke, KN Krishnakanth, SV Rao, KVJ Jose, ... Dyes and Pigments 185, 108932, 2021 | 19 | 2021 |
| 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 | 17 | 2016 |
| Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li) n clusters KV Jovan Jose, SR Gadre The Journal of Chemical Physics 129 (16), 164314, 2008 | 14 | 2008 |
Shridhar GadreDistinguished Professor, SPPU, PuneBestätigte E-Mail-Adresse bei iitk.ac.in
