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
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
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
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 …, 2020
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
Pune, 2011
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