Shridhar R. Gadre

发表

Intramolecular hydrogen bond energy and cooperative interactions in α‐, β‐, and γ‐cyclodextrin conformers

Milind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre, 2011, J. Comput. Chem..

Topology of molecular electron density and electrostatic potential with DAMQT

Shridhar R. Gadre, Anmol Kumar, Rafael López, 2017, Comput. Phys. Commun..

Some aspects of parallelization of two-electron in molecular orbital programs

Shridhar R. Gadre, Sudhir A. Kulkarni, Ajay Limaye, 1991 .

Preface

Shridhar R. Gadre, C. H. Suresh, 2018, J. Comput. Chem..

Computation of Molecular Electrostatic Potential: an Efficient Algorithm and Parallelization

Shridhar R. Gadre, Sangeeta Bapat, Indira Shrivastava, 1991, Comput. Chem..

Ab initio quality one‐electron properties of large molecules: Development and testing of molecular tailoring approach

Shridhar R. Gadre, K. Babu, 2003, J. Comput. Chem..

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..

Some aspects of parallelization of two-electron integrals in molecular orbital programs

Shridhar R. Gadre, Sudhir A. Kulkarni, Rajendra N. Shirsat, 1991 .

Electrostatics for probing lone pairs and their interactions

Shridhar R. Gadre, Cherumuttathu H. Suresh, Padinjare Veetil Bijina, 2018, J. Comput. Chem..

Foreword

Shridhar R. Gadre, 2003, J. Comput. Chem..

Development of a restricted Hartree—Fock program INDMOL on PARAM: A highly parallel computer

Shridhar R. Gadre, Rajendra N. Shirsat, Ajay C. Limaye, 1993, 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..

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

Shridhar R. Gadre, Deep Raj Meena, P. Balanarayan, 2017, Comput. Phys. Commun..

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

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

MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level

Shridhar R. Gadre, Nityananda Sahu, Subodh S. Khire, 2022, Comput. Phys. Commun..

Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: An ab initio self‐consistent reaction field approach

Shridhar R. Gadre, F. J. Luque, Modesto Orozco, 1994 .

A Critical Analysis of the ‘UGC-Approved List of Journals’

Shridhar R. Gadre, David Moher, Subhash C. Lakhotia, 2018 .

An appraisal of Poincaré-Hopf relation and application to topography of molecular electrostatic potentials.

Shridhar R. Gadre, D. Roy, P. Balanarayan, 2008, The Journal of chemical physics.

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 .

Molecular Electrostatics for Exploring Complexes of Carbonyl Compounds and Hydrogen Fluoride

Shridhar R. Gadre, Pravin K. Bhadane, 1999 .

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

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

SCRF calculation of the effect of water on the topology of the molecular electrostatic potential

Shridhar R. Gadre, F. J. Luque, Modesto Orozco, 1993 .

Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation

Shridhar R. Gadre, P. Balanarayan, P. Balanarayan, 2003 .

Appraisal of molecular tailoring approach for large clusters.

Shridhar R. Gadre, Sachin D. Yeole, Nityananda Sahu, 2013, The Journal of chemical physics.

A Novel Electrostatic Approach to Substituent Constants: Doubly Substituted Benzenes

Shridhar R. Gadre, Cherumuttathu H. Suresh, C. Suresh, 1998 .

Topography-driven electrostatic charge models for molecules

Shridhar R. Gadre, I. Shrivastava, Indira H. Shrivastava, 1993 .

Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals

Shridhar R. Gadre, V. Ganesh, K. Babu, 2004 .

Molecular tailoring approach : towards PC-based ab initio treatment of large molecules

Shridhar R. Gadre, V. Ganesh, V. Ganesh, 2006 .

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

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

Structure and Stability of Water Clusters (H2O)n, n ) 8-20: An Ab Initio Investigation

Shridhar R. Gadre, N. Sathyamurthy, Narayanasami Sathyamurthy, 2001 .

Shridhar R. Gadre, Rajeev D. Bendale, 1986 .

Maximal and minimal characteristics of molecular electrostatic potentials

Shridhar R. Gadre, R. Pathak, Rajeev K. Pathak, 1990 .

Molecular electrostatic potentials: A topographical study

Shridhar R. Gadre, Sudhir A. Kulkarni, I. Shrivastava, 1992 .

Electronic Perturbations of the Aromatic Nucleus: Hammett Constants and Electrostatic Potential Topography.

Shridhar R. Gadre, C. H. Suresh, 1997, The Journal of organic chemistry.

Electrostatics of Atoms and Molecules

Shridhar R. Gadre, Rajendra N. Shirsat, 2001 .

A general parallel solution to the integral transformation and second‐order Mo/ller–Plesset energy evaluation on distributed memory parallel machines

Shridhar R. Gadre, Ajay Limaye, A. Limaye, 1994 .

Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes

Shridhar R. Gadre, Sudhir A. Kulkarni, Cherumuttathu H. Suresh, 1995 .

Information entropy and Thomas-Fermi theory

Shridhar R. Gadre, 1984 .

H-π Complexes of acetylene-ethylene: A matrix isolation and computational study

Shridhar R. Gadre, K. Sundararajan, K. Sundararajan, 2002 .

Molecular Tailoring Approach for Simulation of Electrostatic Properties

Shridhar R. Gadre, Rajendra N. Shirsat, Ajay Limaye, 1994 .