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Shridhar Gadre

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Publications

TOP 3
Nityananda Sahu; Sachin D Yeole; Shridhar R Gadre
Appraisal of molecular tailoring approach for large clusters.
Sachin D Yeole; Rafael López; Shridhar R Gadre
Rapid topography mapping of scalar fields: large molecular clusters.
Sachin D Yeole; Nityananda Sahu; Shridhar R Gadre
Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm.

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All Publications

2013: Nityananda Sahu; Sachin D Yeole; Shridhar R Gadre
Appraisal of molecular tailoring approach for large clusters.
The Journal of chemical physics 2013;138(10):104101.
2012: Sachin D Yeole; Rafael López; Shridhar R Gadre
Rapid topography mapping of scalar fields: large molecular clusters.
The Journal of chemical physics 2012;137(7):074116.
2012: Sachin D Yeole; Nityananda Sahu; Shridhar R Gadre
Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm.
Physical chemistry chemical physics : PCCP 2012;14(21):7718-23.
2012: Jayshree K Khedkar; Milind M Deshmukh; Shridhar R Gadre; Shridhar P Gejji
Hydrogen bond energies and cooperativity in substituted calix[n]arenes (n = 4, 5).
The journal of physical chemistry. A 2012;116(14):3739-44.
2011: Sachin D Yeole; Shridhar R Gadre
Topography of scalar fields: molecular clusters and π-conjugated systems.
The journal of physical chemistry. A 2011;115(45):12769-79.
2011: Milind M Deshmukh; Libero J Bartolotti; Shridhar R Gadre
Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.
Journal of computational chemistry 2011;32(14):2996-3004.
2011: Sachin D Yeole; Shridhar R Gadre
Molecular cluster building algorithm: electrostatic guidelines and molecular tailoring approach.
The Journal of chemical physics 2011;134(8):084111.
2010: Fareed Bhasha Sayyed; Cherumuttathu H Suresh; Shridhar R Gadre
Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography.
The journal of physical chemistry. A 2010;114(46):12330-3.
2010: A Subha Mahadevi; Anuja P Rahalkar; Shridhar R Gadre; G Narahari Sastry
Ab initio investigation of benzene clusters: molecular tailoring approach.
The Journal of chemical physics 2010;133(16):164308.
2010: Anuja P Rahalkar; Michio Katouda; Shridhar R Gadre; Shigeru Nagase
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method.
Journal of computational chemistry 2010;31(13):2405-18.
2010: Sachin D Yeole; Shridhar R Gadre
On the applicability of fragmentation methods to conjugated pi systems within density functional framework.
The Journal of chemical physics 2010;132(9):094102.
2009: M Prakash; V Subramanian; Shridhar R Gadre
Stepwise hydration of protonated carbonic acid: a theoretical study.
The journal of physical chemistry. A 2009;113(44):12260-75.
2009: Milind M Deshmukh; Shridhar R Gadre
Estimation of N-H...O=C intramolecular hydrogen bond energy in polypeptides.
The journal of physical chemistry. A 2009;113(27):7927-32.
2009: Ritwik Kavathekar; Subodh Khire; V Ganesh; Anuja P Rahalkar; Shridhar R Gadre
WebMTA: a web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach.
Journal of computational chemistry 2009;30(7):1167-73.
2008: Cherumuttathu H Suresh; P Alexander; K Periya Vijayalakshmi; P K Sajith; Shridhar R Gadre
Use of molecular electrostatic potential for quantitative assessment of inductive effect.
Physical chemistry chemical physics : PCCP 2008;10(43):6492-9.
2008: D Roy; P Balanarayan; Shridhar R Gadre
An appraisal of Poincaré-Hopf relation and application to topography of molecular electrostatic potentials.
The Journal of chemical physics 2008;129(17):174103.
2008: Jovan Jose; Shridhar R Gadre
Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters.
The Journal of chemical physics 2008;129(16):164314.
2008: Milind M Deshmukh; Shridhar R Gadre; Ralf Tonner; Gernot Frenking
Molecular electrostatic potentials of divalent carbon(0) compounds.
Physical chemistry chemical physics : PCCP 2008;10(17):2298-301.
2008: K V Jovan Jose; Shridhar R Gadre
An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectra.
The Journal of chemical physics 2008;128(12):124310.
2008: V Ganesh; Ritwik Kavathekar; Anuja Rahalkar; Shridhar R Gadre
WebProp: Web interface for ab initio calculation of molecular one-electron properties.
Journal of computational chemistry 2008;29(3):488-95.
2008: Milind M Deshmukh; Libero J Bartolotti; Shridhar R Gadre
Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach.
The journal of physical chemistry. A 2008;112(2):312-21.
2007: K V Jovan Jose; Shridhar R Gadre; K Sundararajan; KS Viswanathan
Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: infrared matrix isolation and ab initio study.
The Journal of chemical physics 2007;127(10):104501.
2007: Milind M Deshmukh; Cherumuttathu H Suresh; Shridhar R Gadre
Intramolecular hydrogen bond energy in polyhydroxy systems: a critical comparison of molecular tailoring and isodesmic approaches.
The journal of physical chemistry. A 2007;111(28):6472-80.
2007: P Balanarayan; Ritwik Kavathekar; Shridhar R Gadre
Electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions.
The journal of physical chemistry. A 2007;111(14):2733-8.
2007: Cherumuttathu H Suresh; Shridhar R Gadre
Electrostatic potential minimum of the aromatic ring as a measure of substituent constant.
The journal of physical chemistry. A 2007;111(4):710-4.
2006: Milind M Deshmukh; Shridhar R Gadre; Libero J Bartolotti
Estimation of intramolecular hydrogen bond energy via molecular tailoring approach.
The journal of physical chemistry. A 2006;110(45):12519-23.
2006: V Ganesh; Rameshwar K Dongare; P Balanarayan; Shridhar R Gadre
Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies.
The Journal of chemical physics 2006;125(10):104109.
2006: P Balanarayan; Shridhar R Gadre
Can ring strain be realized in momentum space?
Journal of the American Chemical Society 2006;128(33):10702-6.
2006: P Balanarayan; Shridhar R Gadre
Atoms-in-molecules in momentum space: a Hirshfeld partitioning of electron momentum densities.
The Journal of chemical physics 2006;124(20):204113.
2005: P Balanarayan; Shridhar R Gadre
Why are carborane acids so acidic? An electrostatic interpretation of Brønsted acid strengths.
Inorganic chemistry 2005;44(26):9613-5.
2005: P Balanarayan; Shridhar R Gadre
Topography of molecular scalar fields. II. An appraisal of the hierarchy principle for electron momentum densities.
The Journal of chemical physics 2005;122(16):164108.
2004: Milind M Deshmukh; Nandhibatla V Sastry; Shridhar R Gadre
Molecular interpretation of water structuring and destructuring effects: hydration of alkanediols.
The Journal of chemical physics 2004;121(24):12402-10.
2004: Ashwini Kumar Phukan; Rashmi P Kalagi; Shridhar R Gadre; Eluvathingal D Jemmis
Structure, reactivity and aromaticity of acenes and their BN analogues: a density functional and electrostatic investigation.
Inorganic chemistry 2004;43(19):5824-32.
2004: Anant D Kulkarni; V Ganesh; Shridhar R Gadre
Many-body interaction analysis: algorithm development and application to large molecular clusters.
The Journal of chemical physics 2004;121(11):5043-50.
2003: K Babu; Shridhar R Gadre
Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.
Journal of computational chemistry 2003;24(4):484-95.
2002: Goverdhan Mehta; S Robindro Singh; P Balanarayan; Shridhar R Gadre
Electrophilic additions to a 2-methylenebicyclo[2.1.1]hexane system: probing pi-face selectivity for electrostatic and orbital effects.
Organic letters 2002;4(14):2297-300.
2001: Cherumuttathu H Suresh; Nobuaki Koga; Shridhar R Gadre
Revisiting Markovnikov addition to alkenes via molecular electrostatic potential.
The Journal of organic chemistry 2001;66(21):6883-90.