Anuja P. Rahalkar

发表

WebMTA: A web‐interface for ab initio geometry optimization of large molecules using molecular tailoring approach

Shridhar R. Gadre, V. Ganesh, Ritwik Kavathekar, 2009, J. Comput. Chem..

Molecular tailoring approach in conjunction with MP2 and Ri‐MP2 codes: A comparison with fragment molecular orbital method

Shridhar R. Gadre, Shigeru Nagase, Michio Katouda, 2010, J. Comput. Chem..

WebProp: Web interface for ab initio calculation of molecular one‐electron properties

Shridhar R. Gadre, Ritwik Kavathekar, Anuja P. Rahalkar, 2008, J. Comput. Chem..

Structure, energetics, and reactivity of boric acid nanotubes: a molecular tailoring approach.

Anuja P. Rahalkar, Shridhar R Gadre, M. Elango, 2008, The journal of physical chemistry. A.

Enabling ab initio Hessian and frequency calculations of large molecules.

Anuja P. Rahalkar, Shridhar R Gadre, V Ganesh, 2008, The Journal of chemical physics.

Ab initio investigation of benzene clusters: molecular tailoring approach.

G Narahari Sastry, Anuja P. Rahalkar, Shridhar R Gadre, 2010, The Journal of chemical physics.

Molecular tailoring approach for exploring structures, energetics and properties of clusters

Shridhar R. Gadre, Anuja P. Rahalkar, S. R. Gadre, 2010 .

Molecular Tailoring: An Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters

Shridhar R. Gadre, Sachin D. Yeole, V. Ganesh, 2011 .

“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach

Shridhar R. Gadre, Anuja P. Rahalkar, B. Mishra, 2011 .

Tailoring approach for obtaining molecular orbitals of large systems#

Anuja P. Rahalkar, S. R. Gadre, S. Gadre, 2012, Journal of Chemical Sciences.

Acetylene aggregates via cluster-building algorithm and molecular tailoring approach

Anuja P. Rahalkar, S. R. Gadre, S. Yeole, 2012, Theoretical Chemistry Accounts.

The predictive power of aromaticity: quantitative correlation between aromaticity and ionization potentials and HOMO-LUMO gaps in oligomers of benzene, pyrrole, furan, and thiophene.

Anuja P. Rahalkar, Renana Gershoni‐Poranne, A. Stanger, 2018, Physical chemistry chemical physics : PCCP.

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring.

Pradipta Bandyopadhyay, Anuja P. Rahalkar, Shridhar R Gadre, 2012, The journal of physical chemistry letters.