| 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 |
0.607 |
|
| 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 |
0.421 |
|
| 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 |
0.566 |
|
| 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 |
0.656 |
|
| 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 |
0.543 |
|
| 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 |
0.462 |
|
| 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 |
0.498 |
|
| 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 |
0.52 |
|
| 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 |
0.42 |
|
| 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 |
|
| Show low-probability matches. |