Anuja P. Rahalkar

Technion – Israel Institute of Technology — Israel

Physics and Astronomy · Physical Sciences

12h-index547citations14works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(12), Crystallography and molecular interactions(5), Spectroscopy and Quantum Chemical Studies(4), Nonlinear Optical Materials Research(3), Machine Learning in Materials Science(3)

Publications14 total

The predictive power of aromaticity: quantitative correlation between aromaticity and ionization potentials and HOMO–LUMO gaps in oligomers of benzene, pyrrole, furan, and thiophene
Physical Chemistry Chemical Physics·2018· 69 cited
Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring
The Journal of Physical Chemistry Letters·2012· 80 cited
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
Theoretical Chemistry Accounts·2012· 17 cited
Tailoring approach for obtaining molecular orbitals of large systems#
Journal of Chemical Sciences·2012· 7 cited
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
Highlights in theoretical chemistry·2012
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
Theoretical Chemistry Accounts·2011· 30 cited
Molecular Tailoring: An Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters
Challenges and advances in computational chemistry and physics·2011· 12 cited
<i>Ab initio</i>investigation of benzene clusters: Molecular tailoring approach
The Journal of Chemical Physics·2010· 78 cited
Molecular tailoring approach in conjunction with MP2 and Ri‐MP2 codes: A comparison with fragment molecular orbital method
Journal of Computational Chemistry·2010· 74 cited
Molecular tailoring approach for exploring structures, energetics and properties of clusters
Journal of Chemical Sciences·2010· 34 cited
Enabling <i>ab initio</i> Hessian and frequency calculations of large molecules
The Journal of Chemical Physics·2008· 81 citedOpen Access
WebMTA: A web‐interface for <i>ab initio</i> geometry optimization of large molecules using molecular tailoring approach
Journal of Computational Chemistry·2008· 16 citedOpen Access
Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach
The Journal of Physical Chemistry A·2008· 36 cited
WebProp: Web interface for<i>ab initio</i>calculation of molecular one‐electron properties
Journal of Computational Chemistry·2007· 13 citedOpen Access

Frequent Co-authors

Shridhar R. Gadre(13), V. Ganesh(4), Sachin D. Yeole(3), Ritwik S. Kavathekar(2), Jonathan Furtado(1), Sudhanshu Shanker(1), Pradipta Bandyopadhyay(1), A. Subha Mahadevi(1), G. Narahari Sastry(1), Michio Katouda(1), Shigeru Nagase(1), Renana Gershoni‐Poranne(1), Amnon Stanger(1), M. Elango(1), V. Subramanian(1), N. Sathyamurthy(1), K. V. Jovan Jose(1), Brijesh Kumar Mishra(1), V. Ramanathan(1), Subodh S. Khire(1)