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- Murugappan Elango, V. Subramanian, Anuja P. Rahalkar, Shridhar R. Gadre, Narayanasami Sathyamurthy
- The journal of physical chemistry. A
- 2008

Cardinality guided molecular tailoring approach (CG-MTA) [Ganesh et al. J. Chem. Phys. 2006, 125, 104019] has been effectively employed to perform ab initio calculations for large molecular clustersâ€¦ (More)

- Ritwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre
- Journal of Computational Chemistry
- 2009

A web-interface for geometry optimization of large molecules using a linear scaling method, i.e., cardinality guided molecular tailoring approach (CG-MTA), is presented. CG-MTA is a cut-and-stitch,â€¦ (More)

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

A linear scaling method, termed as cardinality guided molecular tailoring approach, is applied for the estimation of the Hessian matrix and frequency calculations of spatially extended molecules. Theâ€¦ (More)

- M. J. Thirumalachar, P W Rahalkar, Anuja P. Rahalkar
- Hindustan antibiotics bulletin
- 1974

- V. Ganesh, Ritwik Kavathekar, Anuja P. Rahalkar, Shridhar R. Gadre
- Journal of Computational Chemistry
- 2008

This note describes the features and implementation issues of WebProp, a web-based interface for evaluating ab initio quality one-electron properties. The interface code is written in HTML andâ€¦ (More)

- Anuja P. Rahalkar
- Hindustan antibiotics bulletin
- 1968

- Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase
- Journal of Computational Chemistry
- 2010

Many Divide-and-Conquer based approaches are being developed to overcome the high scaling problem of the ab initio methods. In this work, one such method, Molecular Tailoring Approach (MTA) has beenâ€¦ (More)

- Anuja P. Rahalkar
- Hindustan antibiotics bulletin
- 1968

- Jonathan P Furtado, Anuja P. Rahalkar, Sudhanshu Shanker, Pradipta Bandyopadhyay, Shridhar R. Gadre
- The journal of physical chemistry letters
- 2012

Water clusters (H2O)20 and (H2O)25 are explored at the MÃ¸ller-Plesset second-order perturbation (MP2) level of theory. Geometry optimization is carried out on favorable structures, initiallyâ€¦ (More)

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

An exhaustive study on the clusters of benzene (Bz)(n), n = 2-8, at MP2/6-31++G(âˆ—âˆ—) level of theory is reported. The relative strengths of CH-Ï€ and Ï€-Ï€ interactions in these aggregates are examined,â€¦ (More)

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