Anuja Rahalkar
Anuja Rahalkar
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Enabling ab initio Hessian and frequency calculations of large molecules
AP Rahalkar, V Ganesh, SR Gadre
The Journal of Chemical Physics 129 (23), 2008
Ab initio investigation of benzene clusters: Molecular tailoring approach
AS Mahadevi, AP Rahalkar, SR Gadre, GN Sastry
The Journal of chemical physics 133 (16), 2010
Facilitating minima search for large water clusters at the MP2 level via molecular tailoring
JP Furtado, AP Rahalkar, S Shanker, P Bandyopadhyay, SR Gadre
The Journal of Physical Chemistry Letters 3 (16), 2253-2258, 2012
Molecular tailoring approach in conjunction with MP2 and RI‐MP2 codes: a comparison with fragment molecular orbital method
AP Rahalkar, M Katouda, SR Gadre, S Nagase
Journal of computational chemistry 31 (13), 2405-2418, 2010
The predictive power of aromaticity: quantitative correlation between aromaticity and ionization potentials and HOMO–LUMO gaps in oligomers of benzene, pyrrole, furan, and …
R Gershoni-Poranne, AP Rahalkar, A Stanger
Physical Chemistry Chemical Physics 20 (21), 14808-14817, 2018
Structure, energetics, and reactivity of boric acid nanotubes: a molecular tailoring approach
M Elango, V Subramanian, AP Rahalkar, SR Gadre, N Sathyamurthy
The Journal of Physical Chemistry A 112 (33), 7699-7704, 2008
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
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
AP Rahalkar, BK Mishra, V Ramanathan, SR Gadre
Theoretical Chemistry Accounts 130, 491-500, 2011
A Rahalkar, A Stanger
Package. https://chemistry. technion. ac. il/members/amnon-stanger/. Google …, 2014
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
AP Rahalkar, SD Yeole, SR Gadre
Theoretical Chemistry Accounts 131, 1-7, 2012
WebMTA: A web‐interface for ab initio geometry optimization of large molecules using molecular tailoring approach
R Kavathekar, S Khire, V Ganesh, AP Rahalkar, SR Gadre
Journal of computational chemistry 30 (7), 1167-1173, 2009
WebProp: Web interface for ab initio calculation of molecular one‐electron properties
V Ganesh, R Kavathekar, A Rahalkar, SR Gadre
Journal of computational chemistry 29 (3), 488-495, 2008
Molecular Tailoring: An Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters
AP Rahalkar, SD Yeole, V Ganesh, SR Gadre
Linear-Scaling Techniques in Computational Chemistry and Physics: Methods …, 2011
Aroma” package
A Rahalkar, A Stanger
Tailoring approach for obtaining molecular orbitals of large systems#
AP Rahalkar, SR Gadre
Journal of Chemical Sciences 124, 149-158, 2012
Quantum Chemical Calculations on Large Molecular Systems: Development of a Plug-In Utility
AP Rahalkar
University of Pune Pune, 2011
2nd International Symposium on Materials Chemistry (ISMC-2008)
W Kaim, NS Hosmane, P Mahata, D Sarma, S Natarajan, V Bregadze, ...
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