Jayaraman Chandrasekhar - Publications

Affiliations: 
Indian Institute of Science Bangalore 
Area:
Computational chemistry, theoretical organic chemistry

128 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
2010 Uppili S, Takagi S, Sunoj RB, Lakshminarasimhan P, Chandrasekhar J, Ramamurthy V. ChemInform Abstract: Controlling the Reactive State Through Cation Binding: Photochemistry of Enones within Zeolites. Cheminform. 32: no-no. DOI: 10.1002/CHIN.200124051  0.495
2003 Ramamurthy V, Shailaja J, Kaanumalle LS, Sunoj RB, Chandrasekhar J. Controlling chemistry with cations: photochemistry within zeolites. Chemical Communications. 9: 1987-1999. PMID 12934881 DOI: 10.1039/B212741E  0.592
2003 Guimarães CR, Repasky MP, Chandrasekhar J, Tirado-Rives J, Jorgensen WL. Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by chorismate mutase. Journal of the American Chemical Society. 125: 6892-9. PMID 12783541 DOI: 10.1021/Ja021424R  0.485
2003 Repasky MP, Guimarães CR, Chandrasekhar J, Tirado-Rives J, Jorgensen WL. Investigation of solvent effects for the Claisen rearrangement of chorismate to prephenate: mechanistic interpretation via near attack conformations. Journal of the American Chemical Society. 125: 6663-72. PMID 12769575 DOI: 10.1021/Ja021423Z  0.51
2003 Shailaja J, Lakshminarasimhan PH, Pradhan AR, Sunoj RB, Jockusch S, Karthikeyan S, Uppili S, Chandrasekhar J, Turro NJ, Ramamurthy V. Alkali Ion-Controlled Excited-State Ordering of Acetophenones Included in Zeolites:  Emission, Solid-State NMR, and Computational Studies† The Journal of Physical Chemistry A. 107: 3187-3198. DOI: 10.1021/Jp0265586  0.564
2003 Ramamurthy V, Shailaja J, Kaanumalle LS, Sunoj RB, Chandrasekhar J. Controlling Chemistry with Cations: Photochemistry within Zeolites. Cheminform. 34. DOI: 10.1002/CHIN.200343228  0.483
2002 Sudha R, Panda M, Chandrasekhar J, Balaram P. Structural effects on the formation of proton and alkali metal ion adducts of apolar, neutral peptides: electrospray ionization mass spectrometry and Ab initio theoretical studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 4980-91. PMID 12487135 DOI: 10.1002/1521-3765(20021104)8:21<4980::Aid-Chem4980>3.0.Co;2-M  0.309
2002 Kaanumalle LS, Sivaguru J, Sunoj RB, Lakshminarasimhan PH, Chandrasekhar J, Ramamurthy V. Light-induced geometric isomerization of 1,2-diphenylcyclopropanes included within Y zeolites: role of cation-guest binding. The Journal of Organic Chemistry. 67: 8711-20. PMID 12467381 DOI: 10.1021/Jo026137K  0.561
2002 Repasky MP, Chandrasekhar J, Jorgensen WL. PDDG/PM3 and PDDG/MNDO: improved semiempirical methods. Journal of Computational Chemistry. 23: 1601-22. PMID 12395428 DOI: 10.1002/Jcc.10162  0.504
2002 Repasky MP, Chandrasekhar J, Jorgensen WL. Improved semiempirical heats of formation through the use of bond and group equivalents. Journal of Computational Chemistry. 23: 498-510. PMID 11908087 DOI: 10.1002/Jcc.10023  0.488
2002 Chandrasekhar J, Shariffskul S, Jorgensen WL. QM/MM Simulations for Diels−Alder Reactions in Water:  Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effect† The Journal of Physical Chemistry B. 106: 8078-8085. DOI: 10.1021/Jp020326P  0.515
2002 Lakshminarasimhan PH, Sunoj RB, Karthikeyan S, Chandrasekhar J, Johnston LJ, Ramamurthy V. Direct and sensitized (energy and electron transfer) geometric isomerization of stilbene within zeolites: A comparison between solution and zeolite as reaction media Journal of Photochemistry and Photobiology a: Chemistry. 153: 41-53. DOI: 10.1016/S1010-6030(02)00300-3  0.581
2001 Puranik M, Umapathy S, Snijders JG, Chandrasekhar J. Structure of the triplet excited state of bromanil from time-resolved resonance Raman spectra and simulation Journal of Chemical Physics. 115: 6106-6114. DOI: 10.1063/1.1398304  0.304
2001 Puranik M, Chandrasekhar J, Snijders JG, Umapathy S. Time-resolved resonance Raman and density functional studies on the ground state and short-lived intermediates of tetrabromo-p-benzoquinone Journal of Physical Chemistry A. 105: 10562-10569. DOI: 10.1021/Jp0104987  0.312
2001 Mishra H, Joshi HC, Tripathi HB, Maheshwary S, Sathyamurthy N, Panda M, Chandrasekhar J. Photoinduced proton transfer in 3-hydroxy-2-naphthoic acid Journal of Photochemistry and Photobiology a: Chemistry. 139: 23-36. DOI: 10.1016/S1010-6030(00)00415-9  0.33
2001 Uppili S, Takagi S, Sunoj RB, Lakshminarasimhan P, Chandrasekhar J, Ramamurthy V. Controlling the reactive state through cation binding: photochemistry of enones within zeolites Tetrahedron Letters. 42: 2079-2083. DOI: 10.1016/S0040-4039(01)00100-9  0.586
2001 Puranik M, Chandrasekhar J, Umapathy S. Structure of the triplet excited state of tetrabromo-p-benzoquinone from time-resolved resonance Raman spectra and ab initio calculations Chemical Physics Letters. 337: 224-230. DOI: 10.1016/S0009-2614(01)00184-1  0.311
2001 Chandrasekhar J, Saunders M, Jorgensen WL. Efficient exploration of conformational space using the stochastic search method: application to ?-peptide oligomers Journal of Computational Chemistry. 22: 1646-1654. DOI: 10.1002/Jcc.1120  0.504
2001 Sunoj RB, Lakshminarasimhan P, Ramamurthy V, Chandrasekhar J. Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones Journal of Computational Chemistry. 22: 1598-1604. DOI: 10.1002/Jcc.1113  0.591
2000 Thomas KJ, Sunoj RB, Chandrasekhar J, Ramamurthy V. Cation-π-interaction promoted aggregation of aromatic molecules and energy transfer within Y zeolites Langmuir. 16: 4912-4921. DOI: 10.1021/La991654S  0.599
2000 Lakshminarasimhan P, Sunoj RB, Chandrasekhar J, Ramamurthy V. Cation−π Interaction Controlled Selective Geometric Photoisomerization of Diphenylcyclopropane Journal of the American Chemical Society. 122: 4815-4816. DOI: 10.1021/Ja000138H  0.549
2000 Shailaja J, Sivaguru J, Robbins RJ, Ramamurthy V, Sunoj R, Chandrasekhar J. Singlet Oxygen Mediated Oxidation of Olefins within Zeolites: Selectivity and Complexities Tetrahedron. 56: 6927-6943. DOI: 10.1016/S0040-4020(00)00513-5  0.603
2000 Shailaja J, Sivaguru J, Robbins RJ, Ramamurthy V, Sunoj RB, Chandrasekhar J. ChemInform Abstract: Singlet Oxygen Mediated Oxidation of Olefins within Zeolites: Selectivity and Complexities. Cheminform. 31: no-no. DOI: 10.1002/CHIN.200049059  0.471
1999 Mehta G, Chandrasekhar J. Electronic control of facial selection in additions to sterically unbiased ketones and olefins. Chemical Reviews. 99: 1437-1467. PMID 11749452 DOI: 10.1021/Cr980369V  0.309
1999 Maheshwari S, Chowdhury A, Sathyamurthy N, Mishra H, Tripathi HB, Panda M, Chandrasekhar J. Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid:  an Ab Initio Electronic Structure Investigation The Journal of Physical Chemistry A. 103: 6257-6262. DOI: 10.1021/Jp9911999  0.335
1999 Moorthy JN, Monahan SL, Sunoj RB, Chandrasekhar J, Bohne C. Modulation of lifetimes and diastereomeric discrimination in triplet- excited substituted butane-1,4-diones through intramolecular charge-transfer quenching Journal of the American Chemical Society. 121: 3093-3103. DOI: 10.1021/Ja9818708  0.556
1999 Jagadeesh MN, Chandrasekhar J. Computational studies on C36 and its dimer Chemical Physics Letters. 305: 298-302. DOI: 10.1016/S0009-2614(99)00387-5  0.319
1999 Jacob R, Puranik M, Chandrasekhar J. Isotope effects on the equilibrium of p-benzoquinone and its radical anion: ab initio and DFT studies Chemical Physics Letters. 301: 498-502. DOI: 10.1016/S0009-2614(99)00027-5  0.316
1998 Mehta G, Ravikrishna C, Kalyanaraman P, Chandrasekhar J. Nucleophilic additions to 4-substituted snoutanones: getting a measure of long range electrostatic and orbital control of π-face selectivity Journal of the Chemical Society-Perkin Transactions 1. 1895-1898. DOI: 10.1039/A802254B  0.303
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  0.327
1998 Bera JK, Samuelson AG, Chandrasekhar J. Ab initio study of structures, energetics, and bonding in formally high-oxidation-state copper organometallics Organometallics. 17: 4136-4145. DOI: 10.1021/Om980373X  0.321
1998 Samanta U, Chakrabarti P, Chandrasekhar J. Ab Initio Study of Energetics of X−H···π (X = N, O, and C) Interactions Involving a Heteroaromatic Ring The Journal of Physical Chemistry A. 102: 8964-8969. DOI: 10.1021/Jp981501Y  0.379
1998 Panda M, Chandrasekhar J. Exploiting the Helical Motif for Enhanced Nonlinear Optical Response:  Hyperpolarizability of Substituted m-Phenylene Oligomers Journal of the American Chemical Society. 120: 13517-13518. DOI: 10.1021/Ja9832008  0.303
1996 Mehta G, Khan FA, Mohal N, Namboothiri INN, Kalyanaraman P, Chandrasekhar J. π-Face selectivities in nucleophilic additions to 2-endo-arylnorbornan-7-ones: the role of through-space electrostatic interactions Journal of the Chemical Society-Perkin Transactions 1. 2665-2667. DOI: 10.1039/P19960002665  0.316
1996 Varanasi PR, Jen AKY, Chandrasekhar J, Namboothiri INN, Rathna A. The important role of heteroaromatics in the design of efficient second-order nonlinear optical molecules: Theoretical investigation on push-pull heteroaromatic stilbenes Journal of the American Chemical Society. 118: 12443-12448. DOI: 10.1021/Ja960136Q  0.323
1996 Pius K, Jain M, Chandrasekhar J. Ab initio study of conjugative and negative hyperconjugative interactions in disubstituted radicals Journal of Molecular Structure: Theochem. 361: 191-203. DOI: 10.1016/0166-1280(95)04318-7  0.332
1996 Salai Cheettu Ammal S, Ananthavel S, Chandrasekhar J, Venuvanalingam P, Hegde M. Electron donor-acceptor complexes of I2 with diethyl ether and diethyl sulphide. An ab initio MO study Chemical Physics Letters. 248: 153-157. DOI: 10.1016/0009-2614(95)01324-5  0.341
1995 Dixit AN, Venodhar Reddy K, Deshmukh ARA, Rajappa S, Ganguly B, Chandrasekhar J. Conformational preferences of α-functionalised keten-S,N-acetals: Potential role of SO and SS interactions in solution Tetrahedron. 51: 1437-1448. DOI: 10.1016/0040-4020(94)01023-S  0.333
1995 Mohandas P, Shivaglal MC, Chandrasekhar J, Singh S. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia International Journal of Quantum Chemistry. 55: 477-484. DOI: 10.1002/Qua.560550606  0.326
1994 Mehta G, Khan FA, Ganguly B, Chandrasekhar J. π-Facial diastereoselection in reductions of sterically unbiased ketones containing the norbornyl framework: further tests for theoretical models Journal of the Chemical Society-Perkin Transactions 1. 2275-2277. DOI: 10.1039/P29940002275  0.327
1994 Murugavel R, Kumaravel SS, Krishnamurthy SS, Nethaji M, Chandrasekhar J. Reactions of the hexachlorocyclodiphosphazane [MeNPCl3]2 with primary aromatic amines: formation of highly basic bisphosphinimines Journal of the Chemical Society-Dalton Transactions. 847-852. DOI: 10.1039/Dt9940000847  0.31
1994 Schleyer PvR, Jiao H, Glukhovtsev MN, Chandrasekhar J, Kraka E. Double Aromaticity in the 3,5-Dehydrophenyl Cation and in Cyclo[6]carbon Journal of the American Chemical Society. 116: 10129-10134. DOI: 10.1021/Ja00101A035  0.507
1994 Ananthavel S, Salai Cheettu Ammal S, Venuvanalingam P, Chandrasekhar J, Hegde M. Ultraviolet photoelectron spectroscopy of complexes of bromine with n-donors in the vapor phase Chemical Physics Letters. 228: 431-435. DOI: 10.1016/0009-2614(94)00964-3  0.36
1994 Ananthavel S, Ganguly B, Chandrasekhar J, Hegde M, Rao C. Electron states of benzene…HCl and toluene…HCl hydrogen bonded complexes by ultraviolet photoelectron spectroscopy Chemical Physics Letters. 217: 101-104. DOI: 10.1016/0009-2614(93)E1352-H  0.353
1993 Mehta G, Reddy SHK, Pattabhi V, Bhanumathi S, Pramanik A, Chandrasekhar J. Stereoelectronic control of Cope rearrangement energetics through remote double bonds in novel, rigid polycyclic frames Journal of the Chemical Society-Perkin Transactions 1. 1539-1541. DOI: 10.1039/P19930001539  0.319
1993 Ganguly B, Chandrasekhar J, Khan FA, Mehta G. A simple computational model for predicting .pi.-facial selectivity in reductions of sterically unbiased ketones. Relative importance of electrostatic and orbital interactions Journal of Organic Chemistry. 58: 1734-1739. DOI: 10.1021/Jo00059A022  0.374
1993 Mohandas P, Shivaglal M, Singh S, Chandrasekhar J. Ab initio molecular orbital calculations on ion-molecule and ion pair-molecule complexes of the water-lithium cyanide system Journal of Molecular Structure: Theochem. 284: 147-156. DOI: 10.1016/0166-1280(93)87190-O  0.379
1993 Rathna A, Chandrasekhar J. Theoretical study of hydrogenated buckminsterfullerene derivatives with benzenoid rings, C60H60–66n (n= 1–8) Chemical Physics Letters. 206: 217-224. DOI: 10.1016/0009-2614(93)85544-X  0.328
1993 Clark T, Chandrasekhar J. NDDO-based CI methods for the prediction of electronic spectra and sum-over-states molecular hyperpolarization Israel Journal of Chemistry. 33: 435-448. DOI: 10.1002/Ijch.199300050  0.46
1992 Mehta G, Khan FA, Ganguly B, Chandrasekhar J. Importance of orbital and electrostatic interactions in determining π-facial selectivities in nucleophilic additions to endo-substituted bicyclo[2.2.2]octan-2-ones Journal of the Chemical Society, Chemical Communications. 1711-1712. DOI: 10.1039/C39920001711  0.319
1992 Kumar VA, Venkatesan K, Ganguly B, Chandrasekhar J, Khan FA, Mehta G. Ground state geometric distortions image distal substituent effects in determining the β-facial selectivity in 7-norbornenones Tetrahedron Letters. 33: 3069-3072. DOI: 10.1016/S0040-4039(00)79602-X  0.315
1992 Schleyer PvR, Kaneti J, Yun-Dong W, Chandrasekhar J. The preference of 1-methylallyl polar organometallics and carbanions for cis rather than for trans geometries Journal of Organometallic Chemistry. 426: 143-157. DOI: 10.1016/0022-328X(92)83041-F  0.367
1991 Rathna A, Chandrasekhar J. The influence of lone-pair repulsions on C–C bond lengths: a critical evaluation of the experimental and theoretical evidence Journal of the Chemical Society-Perkin Transactions 1. 1661-1666. DOI: 10.1039/P29910001661  0.357
1991 Mehta G, Reddy KR, Gleiter R, Lalitha S, Chandrasekhar J. Roofed polyquinanes: synthesis and electronic structure The Journal of Organic Chemistry. 56: 7048-7055. DOI: 10.1021/Jo00025A019  0.489
1991 Rathna A, Chandrasekhar J. MNDO study of coupled strained hydrocarbons: Additivity of exocyclic CC bond contraction induced by different ring systems Journal of Molecular Structure: Theochem. 228: 249-258. DOI: 10.1016/0166-1280(91)90061-N  0.317
1990 Pius K, Chandrasekhar J. Remarkably large captodative stabilisation in radical ions Journal of the Chemical Society, Chemical Communications. 41-42. DOI: 10.1039/C39900000041  0.319
1990 Lalitha S, Chandrasekhar J, Mehta G. Acceleration of cope rearrangement by a remote carbenium ion center: theoretical elucidation of the electronic origin Journal of Organic Chemistry. 55: 3455-3457. DOI: 10.1021/Jo00298A015  0.33
1990 Mehta G, Padma S, Pattabhi V, Pramanik A, Chandrasekhar J. pi.-Facial selectivities in cycloadditions to norbornyl- and norbornenyl-fused p-benzoquinones Journal of the American Chemical Society. 112: 2942-2949. DOI: 10.1021/Ja00164A016  0.309
1990 Lalitha S, Chandrasekhar J, Mehta G. Cage geometry controlled hyperstability in bridgehead olefins Tetrahedron Letters. 31: 4219-4222. DOI: 10.1016/S0040-4039(00)97586-5  0.34
1989 Sudhakar PV, Chandrasekhar J. Geometry changes induced by negative hyperconjugative interactions involving carbonyl and thiocarbonyl groups Journal of Molecular Structure. 194: 135-147. DOI: 10.1016/0022-2860(89)80076-6  0.348
1988 Pius K, Chandrasekhar J. Towards stable distonic radical anions: a theoretical study Journal of the Chemical Society-Perkin Transactions 1. 1291-1295. DOI: 10.1039/P29880001291  0.391
1988 Rao VP, Chandrasekhar J, Ramamurthy V. Thermal and photochemical cycloaddition reactions of thiocarbonyls: A qualitative molecular orbital analysis Journal of the Chemical Society, Perkin Transactions 2. 647-659. DOI: 10.1039/P29880000647  0.316
1986 Jorgensen WL, Chandrasekhar J, Buckner JK, Madura JD. Computer simulations of organic reactions in solution. Annals of the New York Academy of Sciences. 482: 198-209. PMID 3471104 DOI: 10.1111/J.1749-6632.1986.Tb20951.X  0.44
1986 Schleyer PvR, Kaufmann E, Kos AJ, Mayr H, Chandrasekhar J. Stabilization of the alleged ‘bishomoromatic’ bicyclo[3.2.1]octa-2,6-dienyl anion by counterion interactions and by hyperconjugation Journal of the Chemical Society, Chemical Communications. 1583-1585. DOI: 10.1039/C39860001583  0.321
1986 Luke BT, Pople JA, Krogh-Jespersen MB, Apeloig Y, Karni M, Chandrasekhar J, Schleyer PvR. A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs Journal of the American Chemical Society. 108: 270-284. DOI: 10.1021/Ja00262A014  0.565
1986 Luke BT, Pople JA, Krogh-Jespersen MB, Apeloig Y, Chandrasekhar J, Schleyer PvR. A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives Journal of the American Chemical Society. 108: 260-269. DOI: 10.1021/Ja00262A013  0.573
1986 von Rague Schleyer P, Spitznagel GH, Chandrasekhar J. The ethyl, 1- and 2-propyl, and other simple alkyl “carbanions” do not exist Tetrahedron Letters. 27: 4411-4414. DOI: 10.1016/S0040-4039(00)84965-5  0.315
1986 LUKE BT, POPLE JA, KROGH-JESPERSEN M, APELOIG Y, KARNI M, CHANDRASEKHAR J, VON RAGUE SCHLEYER P. ChemInform Abstract: Theoretical Survey of Unsaturated or Multiply Bonded and Divalent Silicon Compounds. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198618004  0.523
1986 Luke BT, Pople JA, Krogh-Jespersen M-, Apeloig Y, Chandrasekhar J, Schleyer PVR. Theoretical Survey of Singly Bonded Silicon Compounds. Comparison of the Structures and Bond Energies of Silyl and Methyl Derivatives Cheminform. 17. DOI: 10.1002/Chin.198618003  0.55
1985 Wierschke SG, Chandrasekhar J, Jorgensen WL. Magnitude and origin of the .beta.-silicon effect on carbenium ions Journal of the American Chemical Society. 107: 1496-1500. DOI: 10.1021/Ja00292A008  0.425
1985 Chandrasekhar J, von Rague Schleyer P. Relative stabilities of 1,4-disilabenzene and its valence isomers Journal of Organometallic Chemistry. 289: 51-55. DOI: 10.1016/0022-328X(85)88026-8  0.38
1985 CHANDRASEKHAR J, JORGENSEN WL. ChemInform Abstract: ENERGY PROFILE FOR A NONCONCERTED SN2 REACTION IN SOLUTION Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198542084  0.388
1985 Chandrasekhar J, Jorgensen WL. Energy profile for a nonconcerted SN2 reaction in solution Journal of the American Chemical Society. 107: 2974-2975. DOI: 10.1002/Chin.198542084  0.454
1985 WIERSCHKE SG, CHANDRASEKHAR J, JORGENSEN WL. ChemInform Abstract: MAGNITUDE AND ORIGIN OF THE β-SILICON EFFECT ON CARBENIUM IONS Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198530065  0.36
1985 Winkelhofer G, Janoschek R, Fratev F, Spitznagel GW, Chandrasekhar J, Schleyer PvR. Nonplanar structures of the singlet and triplet cyclopropenyl anions. An ab initio study Journal of the American Chemical Society. 107: 332-337. DOI: 10.1002/Chin.198521063  0.348
1985 CHANDRASEKHAR J, SMITH SF, JORGENSEN WL. ChemInform Abstract: THEORETICAL EXAMINATION OF THE SN2 REACTION INVOLVING CHLORIDE ION AND METHYL CHLORIDE IN THE GAS PHASE AND AQUEOUS SOLUTION Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198519097  0.406
1985 Chandrasekhar J, Smith SF, Jorgensen WL. Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution Journal of the American Chemical Society. 107: 154-163. DOI: 10.1002/Chin.198519097  0.473
1984 Chandrasekhar J, Smith SF, Jorgensen WL. SN2 reaction profiles in the gas phase and aqueous solution Journal of the American Chemical Society. 106: 3049-3050. DOI: 10.1021/Ja00322A059  0.428
1984 Chandrasekhar J, Spellmeyer DC, Jorgensen WL. Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions Journal of the American Chemical Society. 106: 903-910. DOI: 10.1021/Ja00316A012  0.474
1984 Raber DJ, Raber NK, Chandrasekhar J, Schleyer PvR. Geometries and energies of complexes between formaldehyde and first- and second-row cations. A theoretical study Inorganic Chemistry. 23: 4076-4080. DOI: 10.1002/Chin.198513058  0.307
1984 CHANDRASEKHAR J, SMITH SF, JORGENSEN WL. ChemInform Abstract: SN2 REACTION PROFILES IN THE GAS PHASE AND AQUEOUS SOLUTION Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198434086  0.357
1984 CHANDRASEKHAR J, SPELLMEYER DC, JORGENSEN WL. ChemInform Abstract: ENERGY COMPONENT ANALYSIS FOR DILUTE AQUEOUS SOLUTIONS OF LITHIUM(1+), SODIUM(1+), FLUORIDE(1-), AND CHLORIDE(1-) IONS Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198420011  0.407
1983 Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML. Comparison of simple potential functions for simulating liquid water The Journal of Chemical Physics. 79: 926-935. DOI: 10.1063/1.445869  0.465
1983 Schleyer PvR, Tidor B, Jemmis ED, Chandrasekhar J, Wuerthwein EU, Kos AJ, Luke BT, Pople JA. Lithium-stabilized methanonium ions, CLi5-nHn+. A theoretical study Journal of the American Chemical Society. 105: 484-488. DOI: 10.1021/Ja00341A030  0.512
1983 Smith SF, Chandrasekhar J, Jorgensen WL. Ab initio study of the structures and binding energies of aluminum monocation complexes The Journal of Physical Chemistry. 87: 1898-1902. DOI: 10.1021/J100234A014  0.474
1983 Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PVR. Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F Journal of Computational Chemistry. 4: 294-301. DOI: 10.1002/Jcc.540040303  0.418
1983 SCHLEYER PVR, TIDOR B, JEMMIS ED, CHANDRASEKHAR J, WUERTHWEIN E, KOS AJ, LUKE BT, POPLE JA. ChemInform Abstract: LITHIUM-STABILIZED METHANONIUM IONS, CLI5-NHN+. A THEORETICAL STUDY Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198321074  0.462
1983 CHANDRASEKHAR J, JORGENSEN WL. ChemInform Abstract: THE NATURE OF DILUTE SOLUTIONS OF SODIUM ION IN WATER, METHANOL, AND TETRAHYDROFURAN Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198305068  0.381
1983 CHANDRASEKHAR J, JORGENSEN WL. ChemInform Abstract: MONTE CARLO SIMULATIONS OF LIQUID TETRAHYDROFURAN INCLUDING PSEUDOROTATION Chemischer Informationsdienst. 14. DOI: 10.1002/chin.198305067  0.328
1982 Jorgensen WL, Bigot B, Chandrasekhar J. Quantum and statistical mechanical studies of liquids. 21. The nature of dilute solutions of sodium and methoxide ions in methanol Journal of the American Chemical Society. 104: 4584-4591. DOI: 10.1021/Ja00381A013  0.437
1982 Jemmis ED, Chandrasekhar J, Wuerthwein EU, Schleyer PvR, Chinn JW, Landro FJ, Lagow RJ, Luke B, Pople JA. Lithiated carbocations. The generation, structure, and stability of CLi5+ Journal of the American Chemical Society. 104: 4275-4276. DOI: 10.1021/ja00379a051  0.426
1982 Jemmis ED, Chandrasekhar J, Würthwein EU, Schleyer PVR, Chinn JW, Landro FJ, Lagow RJ, Luke B, Pople JA. Lithiated carbocations. The generation, structure, and stability of CLi5 + Journal of the American Chemical Society. 104: 4275-4276. DOI: 10.1021/Ja00379A051  0.487
1982 Raghavachari K, Chandrasekhar J, Frisch MJ. Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates Journal of the American Chemical Society. 104: 3779-3781. DOI: 10.1021/Ja00377A065  0.307
1982 Chandrasekhar J, Pople JA, Seeger R, Seeger U, Schleyer PvR. Remarkable stabilities, geometries, and electronic states of lithium-substituted carbenium ions, CLi3-nHn+ (n = 0-3), and the corresponding radicals Journal of the American Chemical Society. 104: 3651-3655. DOI: 10.1021/Ja00377A017  0.334
1982 Smith SF, Chandrasekhar J, Jorgensen WL. Ab initio study of acid-base interactions. Proton, lithium, and sodium affinities of first- and second-row bases The Journal of Physical Chemistry. 86: 3308-3318. DOI: 10.1021/J100214A010  0.472
1982 Spitznagel GW, Clark T, Chandrasekhar J, Schleyer PVR. Stabilization of methyl anions by first‐row substituents. The superiority of diffuse function‐augmented basis sets for anion calculations Journal of Computational Chemistry. 3: 363-371. DOI: 10.1002/Jcc.540030311  0.481
1982 Chandrasekhar J, Jorgensen WL. The nature of dilute solutions of sodium ion in water, methanol, and tetrahydrofuran The Journal of Chemical Physics. 77: 5080-5089. DOI: 10.1002/Chin.198305068  0.449
1982 Chandrasekhar J, Jorgensen WL. Monte Carlo simulations of liquid tetrahydrofuran including pseudorotation The Journal of Chemical Physics. 77: 5073-5079. DOI: 10.1002/Chin.198305067  0.399
1982 JORGENSEN WL, BIGOT B, CHANDRASEKHAR J. ChemInform Abstract: QUANTUM AND STATISTICAL MECHANICAL STUDIES OF LIQUIDS. 21. THE NATURE OF DILUTE SOLUTIONS OF SODIUM AND METHOXIDE IONS IN METHANOL Chemischer Informationsdienst. 13. DOI: 10.1002/chin.198247075  0.367
1982 JEMMIS ED, CHANDRASEKHAR J, WUERTHWEIN E, SCHLEYER PVR, CHINN JWJ, LANDRO FJ, LAGOW RJ, LUKE B, POPLE JA. ChemInform Abstract: LITHIATED CARBOCATIONS. THE GENERATION, STRUCTURE, AND STABILITY OF CLI5+ Chemischer Informationsdienst. 13. DOI: 10.1002/CHIN.198244282  0.438
1981 Schleyer PvR, Chandrasekhar J, Kos AJ, Clark T, Spitznagel GW. The relationship between the energies of carbanions, R–, and their lithiated counterparts, RLi. An ab initio study Journal of the Chemical Society, Chemical Communications. 882-884. DOI: 10.1039/C39810000882  0.445
1981 Chandrasekhar J, Schleyer PVR. Planar tetraco-ordinate carbon candidates: MNDO calculations on substituted phenyl-lithium dimers Journal of the Chemical Society, Chemical Communications. 260-261. DOI: 10.1039/C39810000260  0.341
1981 Chandrasekhar J, Andrade JG, Schleyer PvR. Efficient and accurate calculation of anion proton affinities Journal of the American Chemical Society. 103: 5609-5612. DOI: 10.1021/Ja00408A074  0.32
1981 Andrade JG, Clark T, Chandrasekhar J, Schleyer PvR. Alternative mechanisms for cyanide anion exchange with acetonitrile Tetrahedron Letters. 22: 2957-2960. DOI: 10.1016/S0040-4039(01)81798-6  0.456
1981 Andrade JG, Chandrasekhar J, Schleyer PVR. Bicyclo[1.1.0]butadiene (trialene): An experimentally viable molecule? Journal of Computational Chemistry. 2: 207-211. DOI: 10.1002/Jcc.540020211  0.329
1980 Bestmann HJ, Chandrasekhar J, Downey WG, Schleyer PvR. Pseudorotational isomers of Wittig intermediates. Structures and relative energies Journal of the Chemical Society, Chemical Communications. 978-980. DOI: 10.1039/C39800000978  0.357
1980 Clark T, Chandrasekhar J, Schleyer PvR. 7 Li–13C n.m.r. coupling constants and the nature of the carbon–lithium bond: INDO MO calculations Journal of the Chemical Society, Chemical Communications. 672-673. DOI: 10.1039/C39800000672  0.447
1980 Clark T, Chandrasekhar J, Schleyer PvR, Saunders M. Deuterium isotope effect on the e.s.r. Spectrum of annulene radicals: a reappraisal Journal of the Chemical Society, Chemical Communications. 265-266. DOI: 10.1039/C39800000265  0.406
1980 Apeloig Y, Collins JB, Cremer D, Bally T, Haselbach E, Pople JA, Chandrasekhar J, Schleyer PVR. Theoretical study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations, unusually stable vinyl cations The Journal of Organic Chemistry. 45: 3496-3501. DOI: 10.1021/Jo01305A025  0.581
1980 Olah GA, Prakash GKS, Liang G, Westerman PW, Kunde K, Chandrasekhar J, Schleyer PVR. Stable carbocations. 225. Proton and carbon-13 NMR spectroscopic study of 9-fluorenyl cations Journal of the American Chemical Society. 102: 4485-4492. DOI: 10.1021/Ja00533A030  0.367
1980 CHANDRASEKHAR J, MEHROTRA PK, SUBRAMANIAN S, MANOHARAN PT. ChemInform Abstract: NDDO MO CALCULATIONS. IV. CORRELATION OF K-SHELL BINDING ENERGY SHIFTS Chemischer Informationsdienst. 11. DOI: 10.1002/Chin.198008043  0.566
1980 Bowen RD, Chandrasekhar J, Frenking G, Schleyer PvR, Schwarz H, Wesdemiotis C, Williams DH. Dissoziative Ringöffnung halogensubstituierter Methylcyclopropan-Radikalkationen in der Gasphase Chemische Berichte. 113: 1084-1094. DOI: 10.1002/Cber.19801130327  0.341
1979 Krogh-Jespersen K, Cremer D, Poppinger D, Pople JA, Schleyer PvR, Chandrasekhar J. Molecular orbital theory of the electronic structure of molecules. 39. Highly unusual structures of electron-deficient carbon compounds. Reversal of van't Hoff stereochemistry in BBC ring systems Journal of the American Chemical Society. 101: 4843-4851. DOI: 10.1021/Ja00511A011  0.302
1979 Jemmis ED, Chandrasekhar J, Schleyer PvR. The unusual structures, energies, and bonding of lithium-substituted allenes, propynes, and cyclopropenes Journal of the American Chemical Society. 101: 2848-2856. DOI: 10.1021/Ja00505A008  0.553
1979 Jemmis ED, Chandrasekhar J, Schleyer PvR. Stabilization of D3h pentacoordinate carbonium ions. Linear three-center-two-electron bonds. Implications for aliphatic electrophilic substitution reactions Journal of the American Chemical Society. 101: 527-533. DOI: 10.1021/Ja00497A004  0.55
1979 Chandrasekhar J, Jemmis ED, von Ragué Schleyer P. Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation. Tetrahedron Letters. 20: 3707-3710. DOI: 10.1016/S0040-4039(01)95503-0  0.53
1979 Schwarz H, Franke W, Chandrasekhar J, Schleyer PvR. Eckenprotoniertes cyclopropan in der gasphase: kopplung von unimolekularer [1.1]-H2-eliminierung aus C3H7+ und ringöffnung des cyclopropylkations Tetrahedron. 35: 1969-1976. DOI: 10.1016/0040-4020(79)85056-5  0.329
1979 Mehrotra PK, Chandrasekhar J, Manoharan PT, Subramanian S. NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants Chemical Physics Letters. 68: 219-221. DOI: 10.1016/0009-2614(79)80105-0  0.555
1979 Chandrasekhar J, Mehrotra PK, Subramanian S, Manoharan PT. NDDO MO Calculations Theoretica Chimica Acta. 53: 293-296. DOI: 10.1007/Bf00550283  0.548
1979 Chandrasekhar J, Mehrotra PK, Subramanian S, Manoharan PT. NDDO MO calculations Theoretica Chimica Acta. 52: 303-310. DOI: 10.1007/Bf00549089  0.604
1979 JEMMIS ED, CHANDRASEKHAR J, SCHLEYER PVR. ChemInform Abstract: THE UNUSUAL STRUCTURES, ENERGIES, AND BONDING OF LITHIUM-SUBSTITUTED ALLENES, PROPYNES, AND CYCLOPROPENES Chemischer Informationsdienst. 10. DOI: 10.1002/chin.197936097  0.505
1979 JEMMIS ED, CHANDRASEKHAR J, SCHLEYER PVR. ChemInform Abstract: STABILIZATION OF D3H PENTACOORDINATE CARBONIUM IONS. LINEAR THREE-CENTER-TWO-ELECTRON BONDS. IMPLICATIONS FOR ALIPHATIC ELECTROPHILIC SUBSTITUTION REACTIONS Chemischer Informationsdienst. 10. DOI: 10.1002/chin.197919069  0.501
1976 Mehrotra PK, Chandrasekhar J, Manoharan PT, Subramanian S. NDDO MO calculations Theoretica Chimica Acta. 41: 257-262. DOI: 10.1007/Bf01151960  0.6
1976 Chandrasekhar J, Mehrotra PK, Subramanian S, Manoharan PT. NDDO MO calculations Theoretica Chimica Acta. 41: 243-256. DOI: 10.1007/Bf01151959  0.599
1976 Kanakavel M, Chandrasekhar J, Subramanian S, Singh S. Calculation of optimum geometries and force fields by the CNDO/force method Theoretica Chimica Acta. 43: 185-196. DOI: 10.1007/Bf00632198  0.563
1975 Chandrasekhar J, Chandra Kumar N, Subramanian S. EPR of Manganese(II) in tetramethylammonium tetrachlorozincate(II) Journal of Magnetic Resonance (1969). 18: 129-138. DOI: 10.1016/0022-2364(75)90231-0  0.566
1974 Chandrasekhar J, Subramanian S. EPR of copper(II) doped in ammonium catena-di-μ-chromato-diammine zincate(II), (NH4)2[Zn(NH3)2(CrO4]2 Journal of Magnetic Resonance (1969). 16: 82-86. DOI: 10.1016/0022-2364(74)90202-9  0.571
1974 Mehrotra P, Chandrasekhar J, Subramanian S, Manoharan P. Molecular orbital calculation of structures and spin densities of AsCl3− and AsF3− Chemical Physics Letters. 28: 402-406. DOI: 10.1016/0009-2614(74)80377-5  0.589
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