Shridhar R. Gadre, Ph.D. - Publications

Affiliations: 
1980- Chemistry University of Pune 
Area:
Quantum Chemistry, Theoretical Chemistry, Computational Chemistry
Website:
http://home.iitk.ac.in/~gadre/

274 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Anjalikrishna PK, Gadre SR, Suresh CH. Topology of electrostatic potential and electron density reveals a covalent to non-covalent carbon-carbon bond continuum. Physical Chemistry Chemical Physics : Pccp. PMID 37721180 DOI: 10.1039/d3cp03268j  0.542
2023 Ahirwar MB, Gadre SR, Deshmukh MM. On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters. The Journal of Physical Chemistry. A. PMID 37186960 DOI: 10.1021/acs.jpca.3c00359  0.387
2023 Nandi A, Laude G, Khire SS, Gurav ND, Qu C, Conte R, Yu Q, Li S, Houston PL, Gadre SR, Richardson JO, Evangelista FA, Bowman JM. Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands. Journal of the American Chemical Society. 145: 9655-9664. PMID 37078852 DOI: 10.1021/jacs.3c00769  0.768
2023 Anjalikrishna PK, Gadre SR, Suresh CH. Electrostatic Potential for Exploring Electron Delocalization in Infinitenes, Circulenes, and Nanobelts. The Journal of Organic Chemistry. PMID 36952587 DOI: 10.1021/acs.joc.2c02507  0.594
2023 Khire SS, Gattadahalli N, Gurav ND, Kumar A, Gadre S. Constructing Potential Energy Surface With Correlated Theory For Dipeptides Using Molecular Tailoring Approach. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36735449 DOI: 10.1002/cphc.202200784  0.718
2022 Ahirwar MB, Gurav ND, Gadre SR, Deshmukh MM. Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters. Physical Chemistry Chemical Physics : Pccp. 24: 15462-15473. PMID 35713014 DOI: 10.1039/d2cp01663j  0.349
2022 Khire SS, Gadre SR. Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach. Journal of Computational Chemistry. PMID 35514315 DOI: 10.1002/jcc.26881  0.348
2022 Khire SS, Gurav ND, Nandi A, Gadre SR. Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach. The Journal of Physical Chemistry. A. PMID 35170973 DOI: 10.1021/acs.jpca.2c00025  0.748
2021 Patkar D, Ahirwar MB, Gadre SR, Deshmukh MM. Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF), = 3 to 8, Revealed by the Molecular Tailoring Approach. The Journal of Physical Chemistry. A. 125: 8836-8845. PMID 34612647 DOI: 10.1021/acs.jpca.1c06478  0.383
2021 Ahirwar MB, Gurav ND, Gadre SR, Deshmukh MM. Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters. The Journal of Physical Chemistry. A. PMID 34251827 DOI: 10.1021/acs.jpca.1c03907  0.365
2021 Anjalikrishna PK, Gadre SR, Suresh CH. Antiaromaticity-Aromaticity Interplay in Fused Benzenoid Systems Using Molecular Electrostatic Potential Topology. The Journal of Physical Chemistry. A. PMID 34210140 DOI: 10.1021/acs.jpca.1c04286  0.578
2021 Gadre SR, Suresh CH, Mohan N. Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity. Molecules (Basel, Switzerland). 26. PMID 34072507 DOI: 10.3390/molecules26113289  0.623
2021 Deshmukh MM, Gadre SR. Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy. Molecules (Basel, Switzerland). 26. PMID 34069140 DOI: 10.3390/molecules26102928  0.335
2020 Ahirwar MB, Gadre SR, Deshmukh MM. Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, W, = 3 to 8. The Journal of Physical Chemistry. A. 124: 6699-6706. PMID 32786666 DOI: 10.1021/Acs.Jpca.0C05631  0.448
2020 Singh V, Ibnusaud I, Gadre SR, Deshmukh MM. Fragmentation method reveals a wide spectrum of intramolecular hydrogen bond energies in antioxidant natural products New Journal of Chemistry. 44: 5841-5849. DOI: 10.1039/D0Nj00304B  0.403
2019 Anjalikrishna PK, Suresh CH, Gadre SR. Electrostatic Topographical Viewpoint of π-Conjugation and Aromaticity of Hydrocarbons. The Journal of Physical Chemistry. A. PMID 31647654 DOI: 10.1021/Acs.Jpca.9B09056  0.63
2019 Ahuja P, Molayem M, Gadre SR. Electrostatics-Assisted Building-up Procedure for Capturing Energy Minima of Metal Clusters: Test Case of Ag Clusters. The Journal of Physical Chemistry. A. PMID 31433180 DOI: 10.1021/Acs.Jpca.9B05601  0.418
2019 Khire SS, Gadre SR. A Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters. The Journal of Physical Chemistry. A. PMID 31117601 DOI: 10.1021/Acs.Jpca.9B03481  0.426
2018 Khire SS, Bartolotti LJ, Gadre SR. Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules. The Journal of Chemical Physics. 149: 064112. PMID 30111143 DOI: 10.1063/1.5036595  0.473
2018 Gadre SR, Suresh CH. Preface. Journal of Computational Chemistry. 39: 457. PMID 29427403 DOI: 10.1002/jcc.25160  0.161
2018 Patwardhan B, Nagarkar S, Gadre SR, Lakhotia SC, Katoch VM, Moher D. A critical analysis of the ‘UGC-approved list of journals' Current Science. 114: 1299-1303. DOI: 10.18520/Cs/V114/I06/1299-1303  0.537
2018 Meena DR, Gadre SR, Balanarayan P. PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules Computer Physics Communications. 224: 299-310. DOI: 10.1016/J.Cpc.2017.12.002  0.424
2018 Khire SS, Sahu N, Gadre SR. Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules Journal of Chemical Sciences. 130. DOI: 10.1007/S12039-018-1568-3  0.456
2018 Pingale SS, Ware AP, Gadre SR. Unveiling electrostatic portraits of quinones in reduction and protonation states Journal of Chemical Sciences. 130. DOI: 10.1007/S12039-018-1450-3  0.463
2017 Bijina PV, Suresh CH, Gadre SR. Electrostatics for probing lone pairs and their interactions. Journal of Computational Chemistry. PMID 29094379 DOI: 10.1002/Jcc.25082  0.633
2017 Singh G, Nandi A, Gadre SR, Chiba T, Fujii A. A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters. The Journal of Chemical Physics. 146: 154303. PMID 28433025 DOI: 10.1063/1.4979953  0.741
2017 Singh G, Verma R, Wagle S, Gadre SR. Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach Molecular Physics. 115: 2708-2720. DOI: 10.1080/00268976.2017.1310326  0.462
2017 López R, Rico JF, Ramírez G, Ema I, Zorrilla D, Kumar A, Yeole SD, Gadre SR. Topology of molecular electron density and electrostatic potential with DAMQT Computer Physics Communications. 214: 207-215. DOI: 10.1016/J.Cpc.2017.01.012  0.748
2016 Sahu N, Singh G, Nandi A, Gadre SR. Towards an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters. The Journal of Physical Chemistry. A. PMID 27351269 DOI: 10.1021/Acs.Jpca.6B04519  0.747
2016 Sahu N, Gadre SR. Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach. The Journal of Chemical Physics. 144: 114113. PMID 27004868 DOI: 10.1063/1.4943966  0.448
2016 Singh G, Nandi A, Gadre SR. Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters. The Journal of Chemical Physics. 144: 104102. PMID 26979676 DOI: 10.1063/1.4943115  0.758
2016 Kumar A, Gadre SR. Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic Potential. Journal of Chemical Theory and Computation. 12: 1705-13. PMID 26881455 DOI: 10.1021/Acs.Jctc.6B00073  0.743
2016 Nogheu LN, Ghogomu JN, Mama DB, Nkungli NK, Younang E, Gadre SR. Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study Computational Chemistry. 4: 119-136. DOI: 10.4236/cc.2016.44011  0.254
2016 Kumar A, Gadre SR. Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns Australian Journal of Chemistry. 69: 975. DOI: 10.1071/Ch16226  0.469
2016 GADRE SR, KUMAR A. Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules Journal of Chemical Sciences. 128: 1519-1526. DOI: 10.1007/S12039-016-1160-7  0.756
2015 Singh G, Verma R, Gadre SR. Understanding Packing Patterns in Crystals by Analysis of Small Aggregates: A Case Study of CS2. The Journal of Physical Chemistry. A. PMID 26650761 DOI: 10.1021/Acs.Jpca.5B08003  0.463
2015 Kumar A, Yeole SD, Gadre SR, López R, Rico JF, Ramírez G, Ema I, Zorrilla D. DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules. Journal of Computational Chemistry. 36: 2350-9. PMID 26505259 DOI: 10.1002/Jcc.24212  0.731
2015 Kumar A, Gadre SR, Chenxia X, Tianlv X, Kirk SR, Jenkins S. Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters. Physical Chemistry Chemical Physics : Pccp. 17: 15258-73. PMID 25992948 DOI: 10.1039/C5Cp01039J  0.731
2015 Kumar A, Gadre SR. On the electrostatic nature of electrides. Physical Chemistry Chemical Physics : Pccp. 17: 15030-5. PMID 25988720 DOI: 10.1039/C5Cp02112J  0.728
2015 Sahu N, Gadre SR. Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level. The Journal of Chemical Physics. 142: 014107. PMID 25573553 DOI: 10.1063/1.4905004  0.437
2015 Nkungli NK, Ghogomu JN, Nogheu LN, Gadre SR. DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses Computational Chemistry. 3: 29-44. DOI: 10.4236/cc.2015.33005  0.249
2015 Sahu N, Khire SS, Gadre SR. Structures, energetics and vibrational spectra of (H2O)32 clusters: a journey from model potentials to correlated theory Molecular Physics. DOI: 10.1080/00268976.2015.1062150  0.474
2015 Jangir R, Gadre SR, Argade NP. Sulfuryl Chloride Promoted gem-Dichlorination–Dehydrochlorination in Alkyl Benzothiazinylacetates: Synthesis of the Skeleton of Trichochrome Pigments Synthesis (Germany). DOI: 10.1055/s-0034-1378714  0.513
2015 Deshmukh MM, Gadre SR, Cocinero EJ. Stability of conformationally locked free fructose: theoretical and computational insights New Journal of Chemistry. 39: 9006-9018. DOI: 10.1039/C5Nj02106E  0.435
2014 Sahu N, Gadre SR, Rakshit A, Bandyopadhyay P, Miliordos E, Xantheas SS. Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations. The Journal of Chemical Physics. 141: 164304. PMID 25362296 DOI: 10.1063/1.4897535  0.471
2014 Gadre SR, Yeole SD, Sahu N. Quantum chemical investigations on molecular clusters. Chemical Reviews. 114: 12132-73. PMID 25341561 DOI: 10.1021/Cr4006632  0.375
2014 Sahu N, Gadre SR. Molecular tailoring approach: a route for ab initio treatment of large clusters. Accounts of Chemical Research. 47: 2739-47. PMID 24798296 DOI: 10.1021/Ar500079B  0.423
2014 Kumar A, Gadre SR, Mohan N, Suresh CH. Lone pairs: an electrostatic viewpoint. The Journal of Physical Chemistry. A. 118: 526-32. PMID 24372481 DOI: 10.1021/Jp4117003  0.779
2014 Jangir R, Gadre SR, Argade NP. Facile synthesis of the isoquinoline alkaloids doryanine and oxyhydrastinine Synthesis (Germany). 46: 1954-1956. DOI: 10.1055/s-0033-1341158  0.505
2014 Singh G, Gadre SR. Electrostatics and tailoring for aggregation of small linear molecules: An ab initio study Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 53: 1019-1030.  0.32
2013 Sahu N, Singh G, Gadre SR. Exploring structures and energetics of large OCS clusters by correlated methods. The Journal of Physical Chemistry. A. 117: 10964-72. PMID 24090091 DOI: 10.1021/Jp408311C  0.477
2013 Mohan N, Suresh CH, Kumar A, Gadre SR. Molecular electrostatics for probing lone pair-π interactions. Physical Chemistry Chemical Physics : Pccp. 15: 18401-9. PMID 24085157 DOI: 10.1039/C3Cp53379D  0.785
2013 Sarmah S, Guha AK, Phukan AK, Kumar A, Gadre SR. Stabilization of Si(0) and Ge(0) compounds by different silylenes and germylenes: a density functional and molecular electrostatic study. Dalton Transactions (Cambridge, England : 2003). 42: 13200-9. PMID 23884376 DOI: 10.1039/C3Dt50926E  0.775
2013 Yeole SD, Sahu N, Gadre SR. High-level ab initio investigations on structures and energetics of N2O clusters. The Journal of Physical Chemistry. A. 117: 8591-8. PMID 23621643 DOI: 10.1021/Jp402649Y  0.463
2013 Sahu N, Yeole SD, Gadre SR. Appraisal of molecular tailoring approach for large clusters. The Journal of Chemical Physics. 138: 104101. PMID 23514459 DOI: 10.1063/1.4793706  0.461
2013 Pandey G, Dey D, Gadre SR. α-Trimethylsilylmethylamine radical cation in the synthesis of cyclic amines and beyond. Chimia. 67: 30-8. PMID 23484935 DOI: 10.2533/chimia.2013.30  0.534
2012 Furtado JP, Rahalkar AP, Shanker S, Bandyopadhyay P, Gadre SR. Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring. The Journal of Physical Chemistry Letters. 3: 2253-8. PMID 26295779 DOI: 10.1021/Jz300663U  0.476
2012 Yeole SD, López R, Gadre SR. Rapid topography mapping of scalar fields: large molecular clusters. The Journal of Chemical Physics. 137: 074116. PMID 22920112 DOI: 10.1063/1.4746243  0.46
2012 Khedkar JK, Deshmukh MM, Gadre SR, Gejji SP. Hydrogen bond energies and cooperativity in substituted calix[n]arenes (n = 4, 5). The Journal of Physical Chemistry. A. 116: 3739-44. PMID 22409259 DOI: 10.1021/Jp3006519  0.451
2012 Yeole SD, Sahu N, Gadre SR. Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm. Physical Chemistry Chemical Physics : Pccp. 14: 7718-23. PMID 22402433 DOI: 10.1039/C2Cp23761J  0.42
2012 Pandey G, Gadre SR. Stereoselective construction of 5,11-methanomorphanthridine and 5,10b-phenanthridine structural frameworks: Total syntheses of (±)-pancracine, (±)-brunsvigine, (±)-maritidine, and (±)-crinine Pure and Applied Chemistry. 84: 1597-1619. DOI: 10.1351/PAC-CON-11-10-12  0.48
2012 Jabgunde AM, Yeole SD, Sanap SP, Gadre SR, Dhavale DD. Studies toward oxyacetamide-linked RNA analogues: Synthesis and conformation of a modified dinucleoside Synthesis (Germany). 44: 2277-2286. DOI: 10.1055/S-0031-1289783  0.602
2012 Furtado JP, Rahalkar AP, Shanker S, Bandyopadhyay P, Gadre SR. Facilitating minima search for large water clusters at the MP2 level via molecular tailoring Journal of Physical Chemistry Letters. 3: 2253-2258. DOI: 10.1021/jz300663u  0.293
2012 Rahalkar AP, Gadre SR. Tailoring approach for obtaining molecular orbitals of large systems Journal of Chemical Sciences. 124: 149-158. DOI: 10.1007/S12039-011-0202-4  0.509
2012 Rahalkar AP, Yeole SD, Gadre SR. Acetylene aggregates via cluster-building algorithm and molecular tailoring approach Theoretical Chemistry Accounts. 131: 1-7. DOI: 10.1007/S00214-012-1095-0  0.426
2012 Pandey G, Gaikwad AL, Gadre SR. Dimethyl [(2R,3R,5S)-5-phenylmorpholine-2,3-diyl]diacetate as a Designer Substrate in the Syntheses of Important Heterocyclic Scaffolds Asian Journal of Organic Chemistry. 1: 65-70. DOI: 10.1002/ajoc.201200033  0.494
2011 Yeole SD, Gadre SR. Topography of scalar fields: molecular clusters and π-conjugated systems. The Journal of Physical Chemistry. A. 115: 12769-79. PMID 21932861 DOI: 10.1021/Jp2038976  0.487
2011 Deshmukh MM, Bartolotti LJ, Gadre SR. Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers. Journal of Computational Chemistry. 32: 2996-3004. PMID 21793006 DOI: 10.1002/Jcc.21881  0.427
2011 Yeole SD, Gadre SR. Molecular cluster building algorithm: electrostatic guidelines and molecular tailoring approach. The Journal of Chemical Physics. 134: 084111. PMID 21361531 DOI: 10.1063/1.3556819  0.431
2011 Rahalkar AP, Mishra BK, Ramanathan V, Gadre SR. "Gold standard" coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach Theoretical Chemistry Accounts. 130: 491-500. DOI: 10.1007/S00214-011-1029-2  0.447
2011 Pandey G, Gupta NR, Gadre SR. Construction of the 5,10b-phenanthridine skeleton using [3+2]-cycloaddition of a non-stabilized azomethine ylide: Total synthesis of (±)-maritidine and (±)-crinine alkaloids European Journal of Organic Chemistry. 740-750. DOI: 10.1002/ejoc.201001263  0.486
2010 Sayyed FB, Suresh CH, Gadre SR. Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography. The Journal of Physical Chemistry. A. 114: 12330-3. PMID 21043490 DOI: 10.1021/Jp107689Z  0.595
2010 Mahadevi AS, Rahalkar AP, Gadre SR, Sastry GN. Ab initio investigation of benzene clusters: molecular tailoring approach. The Journal of Chemical Physics. 133: 164308. PMID 21033789 DOI: 10.1063/1.3494536  0.466
2010 Rahalkar AP, Katouda M, Gadre SR, Nagase S. Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method. Journal of Computational Chemistry. 31: 2405-18. PMID 20652984 DOI: 10.1002/Jcc.21533  0.446
2010 Yeole SD, Gadre SR. On the applicability of fragmentation methods to conjugated pi systems within density functional framework. The Journal of Chemical Physics. 132: 094102. PMID 20210384 DOI: 10.1063/1.3324702  0.469
2010 Gadre SR, Jovan Jose KV, Rahalkar AP. Molecular tailoring approach for exploring structures, energetics and properties of clusters Journal of Chemical Sciences. 122: 47-56. DOI: 10.1007/S12039-010-0004-0  0.487
2010 Gadre SR. ChemInform Abstract: Topography of Atomic and Molecular Scalar Fields Cheminform. 31: no-no. DOI: 10.1002/chin.200017295  0.308
2010 MEHTA G, RAVIKRISHNA C, GADRE SR, SURESH CH, KALYANARAMAN P, CHANDRASEKHAR J. ChemInform Abstract: Face Selectivity in Electrophilic Additions to Methylenenorsnoutanes: Relative Importance of Through-Space, Through-Bond and Electrostatic Interactions. Cheminform. 29: no-no. DOI: 10.1002/chin.199836126  0.604
2010 GADRE SR, PUNDLIK SS. ChemInform Abstract: Complementary Electrostatics for the Study of DNA Base-Pair Interactions. Cheminform. 28: no-no. DOI: 10.1002/chin.199731201  0.247
2010 PANDEY G, LAKSHMAIAH G, GADRE SR. ChemInform Abstract: Sequential Two-Electron Oxidation of α,α′- Disilylmethylamines to Generate Non-Stabilized Azomethine Ylide: An Ideal Approach for the Construction of Substituted and Fused Pyrrolidine Ring Systems. Cheminform. 27: no-no. DOI: 10.1002/chin.199617098  0.542
2010 GADRE SR, PUNDLIK SS. ChemInform Abstract: Topographical Analysis of Electron Density and Molecular Electrostatic Potential for Cyclopropa- and Cyclobutabenzenes Cheminform. 27: no-no. DOI: 10.1002/chin.199605034  0.389
2010 MEHTA G, GUNASEKARAN G, GADRE SR, SHIRSAT RN, GANGULY B, CHANDRASEKHAR J. ChemInform Abstract: Electrophilic Additions to 7-Methylenenorbornenes and 7- Isopropylidenenorbornenes: Can Remote Substituents Swamp Electrostatic Control of π-Face Selectivity? Cheminform. 25: no-no. DOI: 10.1002/chin.199439128  0.415
2010 MULJIANI Z, GADRE SR, MODAK S, PATHAN N, MITRA RB. ChemInform Abstract: Biocatalytic Preparation of (R)-(-)-1,1,1-Trichloro-2-hydroxy-4-methyl- 3-pentene, a Synthon for Potent Agricultural Pyrethroids. Cheminform. 22: no-no. DOI: 10.1002/chin.199134137  0.207
2010 Pandey G, Gadre SR. Formation of a Five-Membered Ring Handbook of Synthetic Photochemistry. 241-286. DOI: 10.1002/9783527628193.ch8  0.504
2009 Prakash M, Subramanian V, Gadre SR. Stepwise hydration of protonated carbonic acid: a theoretical study. The Journal of Physical Chemistry. A. 113: 12260-75. PMID 19810744 DOI: 10.1021/Jp904576U  0.449
2009 Deshmukh MM, Gadre SR. Estimation of N-H...O=C intramolecular hydrogen bond energy in polypeptides. The Journal of Physical Chemistry. A. 113: 7927-32. PMID 19496581 DOI: 10.1021/Jp9031207  0.415
2009 Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SX, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, et al. Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. Acta Crystallographica. Section B, Structural Science. 65: 107-25. PMID 19299868 DOI: 10.1107/S0108768109004066  0.351
2009 Kavathekar R, Khire S, Ganesh V, Rahalkar AP, Gadre SR. WebMTA: a web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach. Journal of Computational Chemistry. 30: 1167-73. PMID 18942724 DOI: 10.1002/Jcc.21132  0.454
2009 Roy DK, Balanarayan P, Gadre SR. Signatures of molecular recognition from the topography of electrostatic potentia Journal of Chemical Sciences. 121: 815-821. DOI: 10.1007/S12039-009-0097-5  0.445
2009 Pettitt BM, Gadre SR, Matcha RL. Theoretical compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature-dependent diatomic alkali halide anisotropics International Journal of Quantum Chemistry. 18: 697-706. DOI: 10.1002/Qua.560180871  0.716
2009 Jovan Jose KV, Gadre SR. Ab Initio Study on (CO2)n clusters via electrostatics- and molecular tailoring- based algorithm International Journal of Quantum Chemistry. 109: 2238-2247. DOI: 10.1002/Qua.22110  0.428
2008 Rahalkar AP, Ganesh V, Gadre SR. Enabling ab initio Hessian and frequency calculations of large molecules. The Journal of Chemical Physics. 129: 234101. PMID 19102520 DOI: 10.1063/1.2978387  0.463
2008 Roy D, Balanarayan P, Gadre SR. An appraisal of Poincaré-Hopf relation and application to topography of molecular electrostatic potentials. The Journal of Chemical Physics. 129: 174103. PMID 19045329 DOI: 10.1063/1.2999558  0.453
2008 Jose J, Gadre SR. Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)n clusters. The Journal of Chemical Physics. 129: 164314. PMID 19045273 DOI: 10.1063/1.2993169  0.446
2008 Suresh CH, Alexander P, Vijayalakshmi KP, Sajith PK, Gadre SR. Use of molecular electrostatic potential for quantitative assessment of inductive effect. Physical Chemistry Chemical Physics : Pccp. 10: 6492-9. PMID 18979034 DOI: 10.1039/B809561B  0.596
2008 Elango M, Subramanian V, Rahalkar AP, Gadre SR, Sathyamurthy N. Structure, energetics, and reactivity of boric acid nanotubes: a molecular tailoring approach. The Journal of Physical Chemistry. A. 112: 7699-704. PMID 18652434 DOI: 10.1021/Jp802723E  0.628
2008 Deshmukh MM, Gadre SR, Tonner R, Frenking G. Molecular electrostatic potentials of divalent carbon(0) compounds. Physical Chemistry Chemical Physics : Pccp. 10: 2298-301. PMID 18414720 DOI: 10.1039/B803068E  0.409
2008 Jose KV, Gadre SR. An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectra. The Journal of Chemical Physics. 128: 124310. PMID 18376922 DOI: 10.1063/1.2838202  0.446
2008 Deshmukh MM, Bartolotti LJ, Gadre SR. Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach. The Journal of Physical Chemistry. A. 112: 312-21. PMID 18085757 DOI: 10.1021/Jp076316B  0.417
2008 Ganesh V, Kavathekar R, Rahalkar A, Gadre SR. WebProp: Web interface for ab initio calculation of molecular one-electron properties. Journal of Computational Chemistry. 29: 488-95. PMID 17654647 DOI: 10.1002/Jcc.20802  0.442
2008 Mishra BK, Bajpai VK, Ramanathan V, Gadre SR, Sathyamurthy N. Cation-π interaction: To stack or to spread Molecular Physics. 106: 1557-1566. DOI: 10.1080/00268970802175290  0.637
2008 Kulkarni AD, Gadre SR, Nagase S. Quantum chemical and electrostatic studies of anionic water clusters, (H2 O)n - Journal of Molecular Structure: Theochem. 851: 213-219. DOI: 10.1016/J.Theochem.2007.11.019  0.45
2008 Jayapal P, Sundararajan M, Rajaraman G, Venuvanalingam P, Kalagi R, Gadre SR. Is corannulene a better diene or dienophile? A DFT analysis Journal of Physical Organic Chemistry. 21: 146-154. DOI: 10.1002/Poc.1299  0.603
2007 Jose KV, Gadre SR, Sundararajan K, Viswanathan KS. Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: infrared matrix isolation and ab initio study. The Journal of Chemical Physics. 127: 104501. PMID 17867755 DOI: 10.1063/1.2752159  0.375
2007 Deshmukh MM, Suresh CH, Gadre SR. Intramolecular hydrogen bond energy in polyhydroxy systems: a critical comparison of molecular tailoring and isodesmic approaches. The Journal of Physical Chemistry. A. 111: 6472-80. PMID 17585844 DOI: 10.1021/Jp071337R  0.608
2007 Balanarayan P, Kavathekar R, Gadre SR. Electrostatic potential topography for exploring electronic reorganizations in 1,3 dipolar cycloadditions. The Journal of Physical Chemistry. A. 111: 2733-8. PMID 17388364 DOI: 10.1021/Jp067247O  0.422
2007 Suresh CH, Gadre SR. Electrostatic potential minimum of the aromatic ring as a measure of substituent constant. The Journal of Physical Chemistry. A. 111: 710-4. PMID 17249762 DOI: 10.1021/Jp066917N  0.615
2006 Deshmukh MM, Gadre SR, Bartolotti LJ. Estimation of intramolecular hydrogen bond energy via molecular tailoring approach. The Journal of Physical Chemistry. A. 110: 12519-23. PMID 17091958 DOI: 10.1021/Jp065836O  0.455
2006 Pandey G, Banerjee P, Gadre SR. Construction of enantiopure pyrrolidine ring system via asymmetric [3+2]-cycloaddition of azomethine ylides. Chemical Reviews. 106: 4484-517. PMID 17091927 DOI: 10.1021/cr050011g  0.511
2006 Ganesh V, Dongare RK, Balanarayan P, Gadre SR. Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies. The Journal of Chemical Physics. 125: 104109. PMID 16999517 DOI: 10.1063/1.2339019  0.466
2006 Balanarayan P, Gadre SR. Can ring strain be realized in momentum space? Journal of the American Chemical Society. 128: 10702-6. PMID 16910664 DOI: 10.1021/Ja056883H  0.403
2006 Balanarayan P, Gadre SR. Atoms-in-molecules in momentum space: a Hirshfeld partitioning of electron momentum densities. The Journal of Chemical Physics. 124: 204113. PMID 16774325 DOI: 10.1063/1.2198531  0.483
2006 Gadre SR, Ganesh V. Molecular tailoring approach: Towards PC-based ab initio treatment of large molecules Journal of Theoretical and Computational Chemistry. 5: 835-855. DOI: 10.1142/S021963360600260X  0.501
2006 Pandey G, Gaikwad AL, Gadre SR. Chiral 6-phenyl-2,3-bismethylenemethoxycarbonyl-[1,4]-dioxane as a designer synthon for an efficient and short synthesis of optically pure 2,6-dioxabicyclo[3.3.0]octane-3,7-dione Tetrahedron Letters. 47: 701-703. DOI: 10.1016/j.tetlet.2005.11.116  0.49
2006 Gadre SR, Deshmukh MM, Kalagi RP. Quantum Chemical Investigations on Explicit Molecular Hydration Cheminform. 37. DOI: 10.1002/chin.200620274  0.258
2006 Patel DS, Daga P, Bharatam PV, Dongare RK, Gadre SR. Molecular Electrostatic Potential (MESP) studies on the anti-hyperglycemic agents - 2,5-dihydroxyquinones Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 45: 13-20.  0.271
2005 Balanarayan P, Gadre SR. Why are carborane acids so acidic? An electrostatic interpretation of Brønsted acid strengths. Inorganic Chemistry. 44: 9613-5. PMID 16363822 DOI: 10.1021/Ic051347B  0.342
2005 Balanarayan P, Gadre SR. Topography of molecular scalar fields. II. An appraisal of the hierarchy principle for electron momentum densities. The Journal of Chemical Physics. 122: 164108. PMID 15945673 DOI: 10.1063/1.1883168  0.452
2005 Lakshmi B, Samuelson AG, Jose KVJ, Gadre SR, Arunan E. Is there a hydrogen bond radius? Evidence from microwave spectroscopy, neutron scattering and X-ray diffraction results New Journal of Chemistry. 29: 371-377. DOI: 10.1039/B411815D  0.391
2005 Pramanik A, Kalagi RP, Barge VJ, Gadre SR. Adsorption of water on sodium chloride surfaces: Electrostatics - Guided ab initio studies Theoretical Chemistry Accounts. 114: 129-136. DOI: 10.1007/S00214-005-0653-0  0.419
2004 Deshmukh MM, Sastry NV, Gadre SR. Molecular interpretation of water structuring and destructuring effects: hydration of alkanediols. The Journal of Chemical Physics. 121: 12402-10. PMID 15606260 DOI: 10.1063/1.1819892  0.424
2004 Phukan AK, Kalagi RP, Gadre SR, Jemmis ED. Structure, reactivity and aromaticity of acenes and their BN analogues: a density functional and electrostatic investigation. Inorganic Chemistry. 43: 5824-32. PMID 15360231 DOI: 10.1021/Ic049690O  0.714
2004 Kulkarni AD, Ganesh V, Gadre SR. Many-body interaction analysis: algorithm development and application to large molecular clusters. The Journal of Chemical Physics. 121: 5043-50. PMID 15352794 DOI: 10.1063/1.1780156  0.44
2004 Pandey G, Gadre SR. Generation and mesolytic dynamics of organoselenane and selenosilane radical ions: development of mechanistically interesting and synthetically useful chemistry. Accounts of Chemical Research. 37: 201-10. PMID 15023087 DOI: 10.1021/ar030037z  0.523
2004 Kulkarni AD, Babu K, Gadre SR, Bartolotti LJ. Exploring Hydration Patterns of Aldehydes and Amides: Ab Initio Investigations Journal of Physical Chemistry A. 108: 2492-2498. DOI: 10.1021/Jp0368886  0.462
2004 Gadre SR, Deshmukh MM, Chakraborty T. Electrostatics-guided ab initio studies on weakly bonded complexes of substituted naphthalenes Chemical Physics Letters. 384: 350-356. DOI: 10.1016/J.Cplett.2003.11.099  0.665
2004 Babu K, Ganesh V, Gadre SR, Ghermani NE. Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals Theoretical Chemistry Accounts. 111: 255-263. DOI: 10.1007/S00214-003-0531-6  0.507
2003 Babu K, Gadre SR. Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach. Journal of Computational Chemistry. 24: 484-95. PMID 12594791 DOI: 10.1002/Jcc.10206  0.489
2003 Balanarayan P, Gadre SR. Topography of molecular scalar fields. I. Algorithm and Poincaré-Hopf relation Journal of Chemical Physics. 119: 5037-5043. DOI: 10.1063/1.1597652  0.421
2003 Pandey G, Gadre SR. Sequential two electron photooxidation of t-amines: Generation of aregiospecific iminium cation and its application in organic synthesis Arkivoc. 2003: 45-54.  0.28
2003 Gadre SR. Foreword Journal of Computational Chemistry. 24: i.  0.266
2002 Mehta G, Singh SR, Balanarayan P, Gadre SR. Electrophilic additions to a 2-methylenebicyclo[2.1.1]hexane system: probing pi-face selectivity for electrostatic and orbital effects. Organic Letters. 4: 2297-300. PMID 12098231 DOI: 10.1021/Ol026005D  0.562
2002 Das A, Mahato KK, Nandi CK, Chakraborty T, Gadre SR, Gokhale NA. Exciplex emission from the mixed dimer of naphthalene and 2-cyanonaphthalene in a supersonic jet Physical Chemistry Chemical Physics. 4: 2162-2168. DOI: 10.1039/B200124C  0.623
2002 Sundararajan K, Sankaran K, Viswanathan KS, Kulkarni AD, Gadre SR. H-π complexes of acetylene-ethylene: A matrix isolation and computational study Journal of Physical Chemistry A. 106: 1504-1510. DOI: 10.1021/Jp012457G  0.426
2002 Sundararajan K, Viswanathan KS, Kulkarni AD, Gadre SR. H···π complexes of acetylene-benzene: A matrix isolation and computational study Journal of Molecular Structure. 613: 209-222. DOI: 10.1016/S0022-2860(02)00180-1  0.42
2002 Gadre SR. Century of Nobel Prizes Resonance. 7: 59-65. DOI: 10.1007/BF02836737  0.17
2001 Suresh CH, Koga N, Gadre SR. Revisiting Markovnikov addition to alkenes via molecular electrostatic potential. The Journal of Organic Chemistry. 66: 6883-90. PMID 11597205 DOI: 10.1021/Jo010063F  0.679
2001 Maheshwary S, Patel N, Sathyamurthy N, Kulkarni AD, Gadre SR. Structure and stability of water clusters (H2O)n, n = 8-20: An ab initio investigation Journal of Physical Chemistry A. 105: 10525-10537. DOI: 10.1021/Jp013141B  0.617
2001 Gejji SP, Gadre SR, Barge VJ. Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+-(diglyme) conformers Chemical Physics Letters. 344: 527-535. DOI: 10.1016/S0009-2614(01)00824-7  0.468
2001 Pingale SS, Gadre SR. Polarization-corrected molecular electrostatic potential for the cation binding problem Chemical Physics Letters. 340: 604-610. DOI: 10.1016/S0009-2614(01)00456-0  0.458
2001 Gadre SR. Century of Nobel Prizes: 1901 chemistry award: Jacobus Henricus van’t Hoff (1852-1911) Resonance. 6: 36-43. DOI: 10.1007/Bf02913765  0.316
2001 Gadre SR. Century of Nobel Prizes Resonance. 6: 36-43. DOI: 10.1007/Bf02836737  0.319
2001 Pandey G, Sahoo AK, Bagul TD, Gadre SR. An efficient strategy for the construction of X-azatricyclo[m.n.0.0 a,b]alkanes by intramolecular [3 +2] cycloaddition of nonstabilized cyclic azomethine ylides Arkivoc. 2001: 83-94.  0.223
2001 Limaye AC, Gadre SR. UNIVIS-2000: An indigenously developed comprehensive visualization package Current Science. 80: 1296-1301.  0.181
2000 Suresh CH, Koga N, Gadre SR. Molecular electrostatic potential and electron density topography: structure and reactivity of (substituted arene)Cr(CO)3 complexes Organometallics. 19: 3008-3015. DOI: 10.1021/Om990694O  0.695
2000 Sivanesan D, Babu K, Gadre SR, Subramanian V, Ramasami T. Does a stacked DNA base pair hydrate better than a hydrogen-bonded one?: An ab initio study Journal of Physical Chemistry A. 104: 10887-10894. DOI: 10.1021/Jp0016986  0.441
2000 Gadre SR, Babu K, Rendell AP. Electrostatics for exploring hydration patterns of molecules. 3. Uracil Journal of Physical Chemistry A. 104: 8976-8982. DOI: 10.1021/Jp001146N  0.452
2000 Gadre SR, Babu K. Erratum to Electrostatics in chemistry Resonance. 5: 57-57. DOI: 10.1007/Bf02838825  0.397
2000 Gadre SR, Kulkarni AD. Molecular electrostatics for exploring hydration patterns of molecules: 2 - Formamide Indian Journal of Chemistry - Section a Inorganic, Physical, Theoretical and Analytical Chemistry. 39: 50-59.  0.317
1999 Pandey G, Sahoo AK, Gadre SR, Bagul TD, Phalgune UD. [3 + 2] Cycloaddition of Nonstabilized Azomethine Ylides. 8. An Efficient Synthetic Strategy for Epiboxidine. The Journal of Organic Chemistry. 64: 4990-4994. PMID 11674589 DOI: 10.1021/Jo9903757  0.483
1999 Gadre SR. Molecular electrostatics for exploring complexes of carbonyl compounds and hydrogen fluoride Journal of Physical Chemistry A. 103: 3512-3517. DOI: 10.1021/Jp984541A  0.504
1999 Gejji SP, Suresh CH, Babu K, Gadre SR. Ab Initio Structure and Vibrational Frequencies of (CF3SO2)2N-Li+ Ion Pairs Journal of Physical Chemistry A. 103: 7474-7480. DOI: 10.1021/Jp984474K  0.621
1999 Suresh CH, Gadre SR. Clar's aromatic sextet theory revisited via molecular electrostatic potential topography Journal of Organic Chemistry. 64: 2505-2512. DOI: 10.1021/Jo990050Q  0.647
1999 Gadre SR, Bhadane PK. Electrostatics in chemistry Resonance. 4: 14-23. DOI: 10.1007/Bf02839010  0.413
1999 Gadre SR, Bhadane PK. Electrostatics in chemistry Resonance. 4: 8-19. DOI: 10.1007/Bf02838758  0.392
1999 Gadre SR, Babu K. Electrostatics in chemistry Resonance. 4: 11-20. DOI: 10.1007/Bf02838670  0.43
1999 Gadre SR, Bhadane PK. Electrostatics in chemistry Resonance. 4: 40-51. DOI: 10.1007/Bf02834319  0.398
1998 Mehta G, Ravikrishna C, Gadre SR, Suresh CH, Kalyanaraman P, Chandrasekhar J. Face selectivity in electrophilic additions to methylenenorsnoutanes: relative importance of through-space, through-bond and electrostatic interactions Chemical Communications. 975-976. DOI: 10.1039/A802089B  0.654
1998 Gadre SR, Pundlik SS, Limaye AC, Rendell AP. Electrostatic investigation of metal cation binding to DNA bases and base pairs Chemical Communications. 573-574. DOI: 10.1039/A708372F  0.396
1998 Pingale SS, Gadre SR, Bartolotti LJ. Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown Ethers† The Journal of Physical Chemistry A. 102: 9987-9992. DOI: 10.1021/Jp982444B  0.471
1998 Suresh CH, Gadre SR. A Novel Electrostatic Approach to Substituent Constants:  Doubly Substituted BenzenesJ. Am. Chem. Soc.1998,120, 7049−7055 Journal of the American Chemical Society. 120: 10276-10276. DOI: 10.1021/Ja985521P  0.373
1998 Suresh CH, Gadre SR. A novel electrostatic approach to substituent constants: Doubly substituted benzenes Journal of the American Chemical Society. 120: 7049-7055. DOI: 10.1021/Ja973105J  0.603
1998 Gadre SR, Pingale SS. Polarization-Corrected Electrostatic Potential for Probing Cation Binding Patterns of Molecules. 1. Saturated Hydrocarbons Journal of the American Chemical Society. 120: 7056-7062. DOI: 10.1021/Ja971544C  0.485
1998 Gadre SR, Bhadane PK. Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 300-306. DOI: 10.1007/S002140050390  0.453
1998 Suresh CH, Gadre SR, Gejji SP. Theoretical studies on the structure of M + BF − 4 ion pairs M = Li + , NH + 4 : the role of electrostatics and electron correlation Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 151-157. DOI: 10.1007/S002140050317  0.633
1997 Gadre SR, Suresh CH. Electronic Perturbations of the Aromatic Nucleus: Hammett Constants and Electrostatic Potential Topography. The Journal of Organic Chemistry. 62: 2625-2627. PMID 11671606 DOI: 10.1021/Jo961679L  0.61
1997 Bhattacharjee AK, Pundlik SS, Gadre SR. Conformational and electrostatic properties of naphthazarin, juglone, and naphthoquinone: an ab initio theoretical study. Cancer Investigation. 15: 531-41. PMID 9412658 DOI: 10.3109/07357909709047594  0.476
1997 Gadre SR, Bhadane PK. Patterns in hydrogen bonding via electrostatic potential topography The Journal of Chemical Physics. 107: 5625-5626. DOI: 10.1063/1.475150  0.438
1997 Pundlik SS, Gadre SR. Structure and Stability of DNA Base Trimers:  An Electrostatic Approach The Journal of Physical Chemistry B. 101: 9657-9662. DOI: 10.1021/Jp972491O  0.421
1997 Gadre SR, Pundlik SS. Complementary Electrostatics for the Study of DNA Base-Pair Interactions The Journal of Physical Chemistry B. 101: 3298-3303. DOI: 10.1021/Jp9640641  0.46
1997 Gejji SP, Suresh CH, Bartolotti LJ, Gadre SR. Electrostatic Potential as a Harbinger of Cation Coordination:  CF3SO3-Ion as a Model Example The Journal of Physical Chemistry A. 101: 5678-5686. DOI: 10.1021/Jp9637441  0.606
1997 Kulkarni SA, Gadre SR. How reliable are topographical characteristics of Hartree-Fock level molecular electron momentum densities? Chemical Physics Letters. 274: 255-263. DOI: 10.1016/S0009-2614(97)00641-6  0.474
1996 Limaye AC, Inamdar PV, Dattawadkar SM, Gadre SR. Personal computer-based visualization of three-dimensional scalar and vector fields: an application to molecular graphics. Journal of Molecular Graphics. 14: 19-22, 25-7. PMID 8744569 DOI: 10.1016/0263-7855(96)00019-7  0.372
1996 Jemmis ED, Subramanian G, Sastry GN, Mehta G, Shirsat RN, Gadre SR. Molecular electrostatic potential topographical studies on the structural motifs of C60 Journal of the Chemical Society-Perkin Transactions 1. 2343-2346. DOI: 10.1039/P29960002343  0.539
1996 Gadre SR, Pingale SS. An electrostatic investigation: how polar are ionic surfactant hydrocarbon tails? Chemical Communications. 595-596. DOI: 10.1039/Cc9960000595  0.414
1996 Gadre SR, Bhadane PK, Pundlik SS, Pingale SS. Molecular Recognition via Electrostatic Potential Topography Theoretical and Computational Chemistry. 3: 219-255. DOI: 10.1016/S1380-7323(96)80045-8  0.493
1996 Kulkarni SA, Gadre SR. Electron localization in molecules. A comparative study of scalar fields Journal of Molecular Structure: Theochem. 361: 83-91. DOI: 10.1016/0166-1280(95)04306-3  0.5
1995 Gadre SR, Pundlik SS. Topographical Analysis of Electron Density and Molecular Electrostatic Potential for Cyclopropa- and Cyclobutabenzenes Journal of the American Chemical Society. 117: 9559-9563. DOI: 10.1021/Ja00142A026  0.473
1995 Chandra A, Pal S, Limaye AC, Gadre SR. Structure, energetics and bonding of diacetylene complexes with hydrogen fluoride. A theoretical investigation Chemical Physics Letters. 247: 95-100. DOI: 10.1016/0009-2614(95)01175-4  0.484
1995 Gadre SR, Kulkarni SA, Suresh CH, Shrivastava IH. Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes Chemical Physics Letters. 239: 273-281. DOI: 10.1016/0009-2614(95)00473-H  0.587
1995 Luque F, Gadre S, Bhadane P, Orozco M. The effect of hydration on the molecular charge distribution of cations. An ab initio SCRF study Chemical Physics Letters. 232: 509-517. DOI: 10.1016/0009-2614(94)01403-I  0.575
1994 Gadre SR, Taspa A. Graphics visualization of molecular surfaces. Journal of Molecular Graphics. 12: 45-8, 37. PMID 8011602 DOI: 10.1016/0263-7855(94)80009-X  0.393
1994 Luque FJ, Orozco M, Bhadane PK, Gadre SR. Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: Anab initioself‐consistent reaction field approach The Journal of Chemical Physics. 100: 6718-6726. DOI: 10.1063/1.467032  0.595
1994 Limaye AC, Gadre SR. A general parallel solution to the integral transformation and second‐order Mo/ller–Plesset energy evaluation on distributed memory parallel machines The Journal of Chemical Physics. 100: 1303-1307. DOI: 10.1063/1.466659  0.37
1994 Claxton TA, Shirsat RN, Gadre SR. Bonding and delocalization in C60via topographical analysis of the electrostatic potential and electron density Journal of the Chemical Society, Chemical Communications. 731-732. DOI: 10.1039/C39940000731  0.494
1994 Mehta G, Gunasekaran G, Gadre SR, Shirsat RN, Ganguly B, Chandrasekhar J. Electrophilic Additions to 7-Methylenenorbornenes and 7-Isopropylidenenorbornenes: Can Remote Substituents Swamp Electrostatic Control of .pi.-face Selectivity? The Journal of Organic Chemistry. 59: 1953-1955. DOI: 10.1021/Jo00087A001  0.457
1994 Gadre SR, Shirsat RN, Limaye AC. Molecular Tailoring Approach for Simulation of Electrostatic Properties The Journal of Physical Chemistry. 98: 9165-9169. DOI: 10.1021/J100088A013  0.383
1994 Jemmis ED, Subramanian G, Srivastava IH, Gadre SR. Closo-Boranes, -Carboranes, and -Silaboranes: A Topographical Study Using Electron Density and Molecular Electrostatic Potential The Journal of Physical Chemistry. 98: 6445-6451. DOI: 10.1021/J100077A005  0.477
1994 Gadre SR, Shirsat RN. Comment on “Computing molecular electrostatic potentials with the PRISM algorithm” Chemical Physics Letters. 218: 593-594. DOI: 10.1016/0009-2614(94)00008-5  0.409
1994 Shrivastava IH, Gadre SR. Molecular electrostatic charge models: A topographical approach International Journal of Quantum Chemistry. 49: 397-407. DOI: 10.1002/Qua.560490407  0.431
1994 Mehta G, Khan FA, Gadre SR, Shirsat RN, Ganguly B, Chandrasekhar J. Electrostatic vs. Orbital Control of Facial Selectivities in ? Systems: Experimental and Theoretical Study of Electrophilic Additions to 7-Isopropylidenenorbornanes Angewandte Chemie International Edition in English. 33: 1390-1392. DOI: 10.1002/Anie.199413901  0.493
1994 Mehta G, Khan FA, Gadre SR, Shirsat RN, Ganguly B, Chandrasekhar J. Elektrostatisch oder Orbital-kontrollierte Seitendifferenzierung von π-Elektronensystemen: experimentelle und theoretische Untersuchung elektrophiler Additionen an 7-Isopropylidennorbonane Angewandte Chemie. 106: 1433-1435. DOI: 10.1002/Ange.19941061317  0.515
1993 Kulkarni SA, Gadre SR. On the Topography of Electron Momentum Densities of Linear Molecules Zeitschrift Fur Naturforschung - Section a Journal of Physical Sciences. 48: 145-150. DOI: 10.1515/Zna-1993-1-233  0.478
1993 Kölmel C, Gadre SR, Ehrig M, Ahlrichs R. Visualization of Shapes of Molecular Anions Zeitschrift Fur Naturforschung - Section a Journal of Physical Sciences. 48: 137-140. DOI: 10.1515/Zna-1993-1-231  0.364
1993 Gadre SR, Sen KD. Radii of monopositive atomic ions The Journal of Chemical Physics. 99: 3149-3150. DOI: 10.1063/1.465173  0.459
1993 Gadre SR, Kulkarni SA, Pathak RK. Density‐based electron localization function via nonlocal density approximation The Journal of Chemical Physics. 98: 3574-3576. DOI: 10.1063/1.464082  0.417
1993 Kulkarni SA, Gadre SR. Probing chemical reactions in momentum space Journal of the American Chemical Society. 115: 7434-7438. DOI: 10.1021/Ja00069A049  0.388
1993 Luque FJ, Orozco M, Bhadane PK, Gadre SR. SCRF calculation of the effect of water on the topology of the molecular electrostatic potential The Journal of Physical Chemistry. 97: 9380-9384. DOI: 10.1021/J100139A021  0.547
1993 Gadre SR, Shrivastava IH. Topography-driven electrostatic charge models for molecules Chemical Physics Letters. 204: 350-358. DOI: 10.1016/0009-2614(93)90021-R  0.416
1993 Shirsat RN, Limaye AC, Gadre SR. Development of a restricted Hartree?Fock program INDMOL on PARAM: A highly parallel computer Journal of Computational Chemistry. 14: 445-451. DOI: 10.1002/Jcc.540140408  0.403
1992 Kulkarni SA, Gadre SR, Pathak RK. Topographical view of molecular electron-momentum densities. Physical Review. A. 45: 4399-4406. PMID 9907515 DOI: 10.1103/Physreva.45.4399  0.48
1992 Gadre SR, Kulkarni SA, Shrivastava IH. Molecular electrostatic potentials: A topographical study The Journal of Chemical Physics. 96: 5253-5260. DOI: 10.1063/1.462710  0.475
1992 Gadre SR, Koelmel C, Shrivastava IH. Deriving chemical parameters from electrostatic potential maps of molecular anions Inorganic Chemistry. 31: 2279-2281. DOI: 10.1021/Ic00037A051  0.399
1992 Shirsat RN, Bapat SV, Gadre SR. Molecular electrostatics. A comprehensive topographical approach Chemical Physics Letters. 200: 373-378. DOI: 10.1016/0009-2614(92)87006-B  0.436
1991 Gadre SR, Shrivastava IH. Erratum: Shapes and sizes of molecular anions via topographical analysis of electrostatic potential [J. Chem. Phys. 94, 4384 (1991)] The Journal of Chemical Physics. 95: 5492-5492. DOI: 10.1063/1.461839  0.421
1991 Gadre SR, Shrivastava IH. Shapes and sizes of molecular anions via topographical analysis of electrostatic potential The Journal of Chemical Physics. 94: 4384-4390. DOI: 10.1063/1.460625  0.42
1991 Gadre SR, Limaye AC, Kulkarni SA. Some investigations of symmetry and extremal properties of molecular electron momentum densities The Journal of Chemical Physics. 94: 8040-8046. DOI: 10.1063/1.460138  0.44
1991 Gadre SR, Kulkarni SA, Pathak RK. Reply to the comment on: Maximal and minimal characteristics of molecular electrostatic potentials: Some further extensions The Journal of Chemical Physics. 94: 8639-8639. DOI: 10.1063/1.460055  0.43
1991 Muljiani Z, Gadre SR, Modak S, Pathan N, Mitra R. Biocatalytic preparation of (R)-(−)-1,1,1-trichloro-2-hydroxy-4-methyl-3-pentene, a synthon for potent agricultural pyrethroids Tetrahedron: Asymmetry. 2: 239-242. DOI: 10.1016/S0957-4166(00)80042-7  0.335
1991 Gadre SR, Pathak RK. Bounds to Atomic and Molecular Energy Functionals Advances in Quantum Chemistry. 22: 211-300. DOI: 10.1016/S0065-3276(08)60365-2  0.469
1991 Gadre SR, Bapat S, Shrivastava I. Computation of molecular electrostatic potential: An efficient algorithm and parallelization Computers & Chemistry. 15: 203-206. DOI: 10.1016/0097-8485(91)80003-5  0.359
1991 Gadre SR, Kulkarni SA, Limaye AC, Shirsat RN. Some aspects of parallelization of two-electron integrals in molecular orbital programs Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 18: 357-363. DOI: 10.1007/Bf01426598  0.401
1990 Pathak RK, Kulkarni SA, Gadre SR. Momentum space atomic first-order density matrices and "exchange-only" correlation factors. Physical Review. A. 42: 2622-2626. PMID 9904330 DOI: 10.1103/Physreva.42.2622  0.428
1990 Pathak RK, Gadre SR. Maximal and minimal characteristics of molecular electrostatic potentials The Journal of Chemical Physics. 93: 1770-1773. DOI: 10.1063/1.459703  0.432
1990 Gadre SR, Pathak RK. Atomic and molecular diamagnetic susceptibilities from Compton scattering data The Journal of Chemical Physics. 92: 4327-4330. DOI: 10.1063/1.457739  0.454
1990 Gadre SR, Shrivastava IH, Kulkarni SA. Application of rigorous bounds for efficient evaluation of molecular electrostatic potentials Chemical Physics Letters. 170: 271-276. DOI: 10.1016/0009-2614(90)87127-D  0.41
1990 Gadre SR, Kulkarni SA, Shrivastava IH. Cross-entropy minimization for refinement of Gaussian basis sets Chemical Physics Letters. 166: 445-451. DOI: 10.1016/0009-2614(90)85058-K  0.419
1990 Gadre SR, Bapat SV, Sundararajan K, Shrivastava IH. A general parallel algorithm for the generation of moleular electrostatic potential maps Chemical Physics Letters. 175: 307-312. DOI: 10.1016/0009-2614(90)80115-T  0.364
1990 Gadre SR, Pathak RK. Nonexistence of local maxima in molecular electrostatic potential maps Proceedings of the Indian Academy of Sciences - Chemical Sciences. 102: 189-192. DOI: 10.1007/BF02860157  0.288
1989 Gadre SR, Kulkarni SA, Pathak RK. Reduced first-order density matrices and "exchange-only" correlation factors for some closed-shell atomic systems. Physical Review. A. 40: 4224-4231. PMID 9902660 DOI: 10.1103/Physreva.40.4224  0.449
1989 Gadre SR, Kulkarni SA, Pathak RK. Rigorous bounds to molecular electron repulsion and electrostatic potential integrals The Journal of Chemical Physics. 91: 3596-3602. DOI: 10.1063/1.456892  0.453
1988 Gadre SR, Kulkarni SA, Shrivastava IH. Use of second-moment constraints for the refinement of determinantal wave functions. Physical Review. A. 38: 487-489. PMID 9900188 DOI: 10.1103/Physreva.38.487  0.419
1988 Gadre SR, Pathak RK. Bounds to electron-repulsion energies Proceedings of the Indian Academy of Sciences - Chemical Sciences. 100: 483-508. DOI: 10.1007/BF02841124  0.323
1988 MULJIANI Z, GADRE S, JOSHI V, MITRA RB. ChemInform Abstract: A Simple Process for the Synthesis of Methyl (.+-.)-cis-3-Formyl-2,2-dimethyl-1-cyclopropanecarboxylate. Cheminform. 19. DOI: 10.1002/chin.198836158  0.197
1987 Gadre SR, Koga T, Chakravorty SJ. Nonlocal-density approximation for exploring kinetic energy anisotropies. Physical Review. A. 36: 4155-4162. PMID 9899368 DOI: 10.1103/Physreva.36.4155  0.47
1987 Gadre SR, Bendale RD. Rigorous relationships among quantum-mechanical kinetic energy and atomic information entropies: Upper and lower bounds. Physical Review. A. 36: 1932-1935. PMID 9899076 DOI: 10.1103/Physreva.36.1932  0.385
1987 Muljiani Z, Deshmukh ARAS, Gadre SR, Joshi VS. Synthesis of methyl 1r-cis-2,2-dimethyl-3-(2-oxopropyl) cyclopropanecarboxylate, an intermediate for synthetic pyrethroids+ Synthetic Communications. 17: 25-32. DOI: 10.1080/00397918708063900  0.327
1987 Gadre SR, Chakravorty SJ. Use of a nonlocal density approximation for transformation from electron density to electron momentum density The Journal of Chemical Physics. 86: 2224-2228. DOI: 10.1063/1.452120  0.447
1987 Chakravorty SJ, Gadre SR. Coulomb energy, total X-ray scattering intensities and average electron densities Chemical Physics Letters. 142: 205-208. DOI: 10.1016/0009-2614(87)80923-5  0.444
1987 MULJIANI Z, DESHMUKH ARAS, GADRE SR, JOSHI VS. ChemInform Abstract: Synthesis of Methyl (1R)-cis-2,2-Dimethyl-3-(2-oxopropyl)cyclopropanecarboxylate, an Intermediate for Synthetic Pyrethroids. Cheminform. 18. DOI: 10.1002/chin.198743129  0.21
1986 Gadre SR, Chakravorty SJ. Interconnections between atomic-electron density and electron-momentum density: Leading and tail corrections. Physical Review. A. 33: 1374-1377. PMID 9896757 DOI: 10.1103/Physreva.33.1374  0.457
1986 Gadre SR, Chakravorty SJ. Some rigorous inequalities among the Weizsacker correction and atomic 〈rn〉 and 〈pn〉 values The Journal of Chemical Physics. 84: 7051-7052. DOI: 10.1063/1.450628  0.39
1986 Gadre SR, Chakravorty SJ. The average electron momentum density and rigorous bounds to average electron densities for atoms and molecules Chemical Physics Letters. 132: 535-540. DOI: 10.1016/0009-2614(86)87119-6  0.477
1986 Gadre SR, Bendale RD. On the similarity between molecular electron densities, electrostatic potentials and bare nuclear potentials Chemical Physics Letters. 130: 515-521. DOI: 10.1016/0009-2614(86)80249-4  0.478
1986 Gadre SR, Chakravorty SJ. Compton profiles of atoms from electron densities via reciprocal form factors Journal of Chemical Sciences. 96: 241-248. DOI: 10.1007/Bf02974156  0.431
1985 Gadre SR, Sears SB, Chakravorty SJ, Bendale RD. Some novel characteristics of atomic information entropies. Physical Review. A. 32: 2602-2606. PMID 9896393 DOI: 10.1103/Physreva.32.2602  0.411
1985 Gadre SR, Chakravorty S. The self-interaction correction to the local spin density model: Effect on atomic momentum space properties Chemical Physics Letters. 120: 101-105. DOI: 10.1016/0009-2614(85)87021-4  0.43
1985 Gadre SR, Bendale RD, Gejji SP. Analysis of atomic electron momentum densities: Use of information entropies in coordinate and momentum space Chemical Physics Letters. 117: 138-142. DOI: 10.1016/0009-2614(85)85222-2  0.423
1985 Gadre SR, Bendale RD. Maximization of atomic information-entropy sum in configuration and momentum spaces International Journal of Quantum Chemistry. 28: 311-314. DOI: 10.1002/Qua.560280212  0.412
1984 Bhave M, Lagu M, Gadre SR, Ranjekar PK. Molecular analysis of cucurbitaceae genomes: II--comparison of high resolution thermal denaturation profiles of DNAs in seven plant species. Indian Journal of Biochemistry & Biophysics. 21: 81-4. PMID 6490079  0.218
1984 Gadre SR. Information entropy and Thomas-Fermi theory Physical Review A. 30: 620-621. DOI: 10.1103/PhysRevA.30.620  0.237
1984 Pathak RK, Gejji SP, Gadre SR. From molecular electron density to electron momentum density Physical Review A. 29: 3402-3405. DOI: 10.1103/Physreva.29.3402  0.476
1984 Gadre SR, Gejji SP. Use of energy constraint for refinement of electron momentum distributions The Journal of Chemical Physics. 80: 1175-1178. DOI: 10.1063/1.446847  0.474
1984 Gadre SR, Gejji SP. Extraction of molecular electron momentum densities from electron density contour maps Chemical Physics Letters. 112: 45-48. DOI: 10.1016/0009-2614(84)87038-4  0.462
1984 Gadre SR, Gejji SP. Refinement of electron momentum densities of ionic solids using an experimental energy constraint Chemical Physics Letters. 109: 584-586. DOI: 10.1016/0009-2614(84)85429-9  0.443
1984 MITRA RB, MULJIANI Z, DESHMUKH ARAS, JOSHI VS, GADRE SR. ChemInform Abstract: A FACILE ROUTE TO (-)-CAR-4-EN-3α-OL AND (-)-CAR-4-EN-3β-OL, INTERMEDIATES FOR BIOACTIVE SYNTHETIC PYRETHROIDS, SYNTHESIS OF TERTIARY ALLYLIC ALCOHOLS BY PYROLYSIS OF SULFOXIDES Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198443111  0.196
1983 Gadre SR, Gejji SP, Pathak RK. Direct and reverse transformations between electron density and electron momentum density: Connection with the locally averaged method Physical Review A. 28: 462-463. DOI: 10.1103/Physreva.28.462  0.441
1983 Pathak RK, Gadre SR. Gradient-free representation of the Weizsäcker term for atoms Physical Review A. 28: 1808-1809. DOI: 10.1103/Physreva.28.1808  0.423
1983 Gadre SR, Gejji SP, Pathak RK. Electron density to electron momentum density: The use of an energy constraint Physical Review A. 27: 3328-3331. DOI: 10.1103/Physreva.27.3328  0.45
1983 Gadre SR, Chakravorty S, Pathak RK. On the monotonicity of the atomic electron momentum density and shell structure of the radial momentum density The Journal of Chemical Physics. 78: 4581-4584. DOI: 10.1063/1.445298  0.444
1983 Gadre SR, Bendale RD. On representation of electron–electron repulsion energies by simple one‐electron functionals The Journal of Chemical Physics. 78: 996-999. DOI: 10.1063/1.444772  0.429
1983 Gadre SR, Gejji SP, Chakravorty SJ. Hartree-Fock momentum expectation values for atoms and ions Atomic Data and Nuclear Data Tables. 28: 477-491. DOI: 10.1016/0092-640X(83)90003-7  0.414
1982 Pathak RK, Panat PV, Gadre SR. Local-density-functional model for atoms in momentum space Physical Review A. 26: 3073-3077. DOI: 10.1103/Physreva.26.3073  0.466
1982 Gadre SR, Gejji SP, Venkatalaxmi N. Electron momentum distributions and atomic〈rn〉expectation values Physical Review A. 26: 1768-1770. DOI: 10.1103/Physreva.26.1768  0.427
1982 Gadre SR, Pathak RK. Lower bounds to the Weizsäcker correction Physical Review A. 25: 668-670. DOI: 10.1103/Physreva.25.668  0.353
1982 Pathak RK, Gadre SR. Relationships between the terms in the gradient expansion: Kinetic and exchange energy functionals Physical Review A. 25: 3426-3428. DOI: 10.1103/Physreva.25.3426  0.42
1982 Gadre SR, Pathak RK. Estimation of 〈P〉 and 〈P−1〉 from atomic electron densities: A comment The Journal of Chemical Physics. 77: 1073-1073. DOI: 10.1063/1.443910  0.429
1982 Gadre SR, Matcha RL. On the monotonicity of atomic momentum densities and inequalities among atomic expectation values The Journal of Chemical Physics. 76: 748-749. DOI: 10.1063/1.442688  0.692
1981 Gadre SR, Pathak RK. Direct and reverse transformations between electron density and electron momentum density Physical Review A. 24: 2906-2912. DOI: 10.1103/Physreva.24.2906  0.444
1981 Gadre SR, Pathak RK. On representation of Coulomb integral by one‐electron functionals The Journal of Chemical Physics. 75: 4740-4741. DOI: 10.1063/1.442596  0.384
1981 Sears SB, Gadre SR. An information theoretic synthesis and analysis of Compton profiles The Journal of Chemical Physics. 75: 4626-4635. DOI: 10.1063/1.442578  0.364
1981 Pathak RK, Gadre SR. Estimation of The Journal of Chemical Physics. 74: 5925-5926. DOI: 10.1063/1.440912  0.409
1981 Gadre SR, Matcha RL. Inequalities among atomic expectation values The Journal of Chemical Physics. 74: 589-591. DOI: 10.1063/1.440813  0.679
1981 Gupta VS, Gadre S, Ranjekar P. Novel DNA sequence organization in rice genome Biochimica Et Biophysica Acta (Bba) - Nucleic Acids and Protein Synthesis. 656: 147-154. DOI: 10.1016/0005-2787(81)90080-0  0.313
1980 Parr RG, Gadre SR. On the basic homogeneity characteristic of atomic and molecular electronic energies The Journal of Chemical Physics. 72: 3669-3673. DOI: 10.1063/1.439576  0.612
1980 Gadre SR, Bartolotti LJ, Handy NC. Bounds for Coulomb energies The Journal of Chemical Physics. 72: 1034-1038. DOI: 10.1063/1.439270  0.603
1980 Bartolotti LJ, Gadre SR, Parr RG. Electronegativities of the elements from simple .CHI..alpha. theory Journal of the American Chemical Society. 102: 2945-2948. DOI: 10.1021/Ja00529A013  0.52
1980 BARTOLOTTI LJ, GADRE SR, PARR RG. ChemInform Abstract: ELECTRONEGATIVITIES OF THE ELEMENTS FROM SIMPLE χα THEORY Chemischer Informationsdienst. 11. DOI: 10.1002/Chin.198029001  0.535
1979 Parr RG, Gadre SR, Bartolotti LJ. Local density functional theory of atoms and molecules. Proceedings of the National Academy of Sciences of the United States of America. 76: 2522-6. PMID 16592663 DOI: 10.1073/Pnas.76.6.2522  0.641
1979 Gadre SR. Some inequalities among expectation values of one‐electron operators in atomic systems The Journal of Chemical Physics. 71: 1510-1510. DOI: 10.1063/1.438422  0.381
1979 Gadre SR, Sears SB. An application of information theory to Compton profiles The Journal of Chemical Physics. 71: 4321-4323. DOI: 10.1063/1.438269  0.414
1977 Gadre SR, Narasimhan PT. Single- and double-gaussian FSGO model and compton profiles Chemical Physics Letters. 50: 247-250. DOI: 10.1016/0009-2614(77)80173-5  0.445
1977 Gadre SR, Ramaswamy R, Narasimhan PT. Electron momentum distributions and compton profiles of some molecules with FSGO model Pramana. 8: 99-107. DOI: 10.1007/Bf02868058  0.452
1973 Rao TS, Gadre SR, Patil HA. Notizen: The Role of Starting Voltage in the Kinetics of Decomposition of Ammonia under Electric Discharge Zeitschrift FüR Naturforschung A. 28. DOI: 10.1515/zna-1973-0549  0.207
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