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Guo, Qin ; Chandrasekhar, Jayaraman ; Ihle, David ; Wustrow, David J. ; Chenard, Bertrand L. ; Krause, James E. ; Hutchison, Alan ; Alderman, Dawn ; Cheng, Charles ; Cortright, Daniel ; Broom, Daniel ; Kershaw, Mark T. ; Simmermacher-Mayer, Jean ; Peng, Yao ; Hodgetts, Kevin J. (2008) 1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B₁ receptor antagonists Bioorganic & Medicinal Chemistry Letters, 18 (18). pp. 5027-5031. ISSN 0960-894X

Yoon, Taeyoung ; Lombaert, Stephane De ; Brodbeck, Robbin ; Gulianello, Michael ; Krause, James E. ; Hutchison, Alan ; Horvath, Raymond F. ; Ge, Ping ; Kehne, John ; Hoffman, Diane ; Chandrasekhar, Jayaraman ; Doller, Dario ; Hodgetts, Kevin J. (2008) 2-Arylpyrimidines: novel CRF-1 receptor antagonists Bioorganic & Medicinal Chemistry Letters, 18 (16). pp. 4486-4490. ISSN 0960-894X

Blum, Charles A. ; Zheng, Xiaozhang ; Brielmann, Harry ; Hodgetts, Kevin J. ; Bakthavatchalam, Rajagopal ; Chandrasekhar, Jayaraman ; Krause, James E. ; Cortright, Daniel ; Matson, David ; Crandall, Marci ; Ngo, Chu K. ; Fung, Lawrence ; Day, Marta ; Kershaw, Mark ; De Lombaert, Stephane ; Chenard, Bertrand L. (2008) Aminoquinazolines as TRPV1 antagonists: modulation of drug-like properties through the exploration of 2-position substitution Bioorganic & Medicinal Chemistry Letters, 18 (16). pp. 4573-4577. ISSN 0960-894X

Yoon, Taeyoung ; De Lombaert, Stephane ; Brodbeck, Robbin ; Gulianello, Michael ; Chandrasekhar, Jayaraman ; Horvath, Raymond F. ; Ge, Ping ; Kershaw, Mark T. ; Krause, James E. ; Kehne, John ; Hoffman, Diane ; Doller, Dario ; Hodgetts, Kevin J. (2008) The design, synthesis and structure-activity relationships of 1-aryl-4-aminoalkylisoquinolines: a novel series of CRF-1 receptor antagonists Bioorganic & Medicinal Chemistry Letters, 18 (3). pp. 891-896. ISSN 0960-894X

Manly, Charles J. ; Chandrasekhar, Jayaraman ; Ochterski, Joseph W. ; Hammer, Jack D. ; Warfield, Benjamin B. (2008) Strategies and tactics for optimizing the Hit-to-Lead process and beyond-a computational chemistry perspective Drug Discovery Today, 13 (3-4). pp. 99-109. ISSN 1359-6446

Zheng, Xiaozhang ; Hodgetts, Kevin J. ; Brielmann, Harry ; Hutchison, Alan ; Burkamp, Frank ; Jones, A. Brian ; Blurton, Peter ; Clarkson, Robert ; Chandrasekhar, Jayaraman ; Bakthavatchalam, Rajagopal ; De Lombaert, Stephane ; Crandall, Marci ; Cortright, Daniel ; Blum, Charles A. (2006) From arylureas to biarylamides to aminoquinazolines: discovery of a novel, potent TRPV1 antagonist Bioorganic & Medicinal Chemistry Letters, 16 (19). pp. 5217-5221. ISSN 0960-894X

Repasky, Matthew P. ; Guimaraes, Cristiano Ruch Werneck ; Chandrasekhar, Jayaraman ; Tirado-Rives, Julian ; Jorgensen, William L. (2003) 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 (22). pp. 6663-6672. ISSN 0002-7863

Zhao, He ; Zhang, Xiaoyan ; Hodgetts, Kevin ; Thurkauf, Andrew ; Hammer, Jack ; Chandrasekhar, Jayaraman ; Kieltyka, Andrzej ; Brodbeck, Robbin ; Rachwal, Stanislaw ; Primus, Renee ; Manly, Charles (2003) Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: A novel series of mixed dopamine D₂/D₄ receptor antagonist Bioorganic & Medicinal Chemistry Letters, 13 (4). pp. 701-704. ISSN 0960-894X

Guimaraes, Cristiano Ruch Werneck ; Repasky, Matthew P. ; Chandrasekhar, Jayaraman ; Tirado-Rives, Julian ; Jorgensen, William L. (2003) Contributions of conformational compression and preferential transition state stabilization to the rate enhancement by Chorismate mutase Journal of the American Chemical Society, 125 (23). pp. 6892-6899. ISSN 0002-7863

Ramamurthy, V. ; Shailaja, J. ; Kaanumalle, Lakshmi S. ; Sunoj, R. B. ; Chandrasekhar, J. (2003) Controlling chemistry with cations: photochemistry within zeolites Chemical Communications (16). pp. 1987-1999. ISSN 1359-7345

Shailaja, J. ; Lakshminarasimhan, P. H. ; Pradhan, Ajit R. ; Sunoj, R. B. ; Jockusch, Steffen ; Karthikeyan, S. ; Uppili, Sundararajan ; Chandrasekhar, J. ; Turro, Nicholas J. ; Ramamurthy, V. (2002) Alkali ion-controlled excited-state ordering of acetophenones included in zeolites: emission, solid-state NMR, and computational studies Journal of Physical Chemistry A, 107 (18). pp. 3187-3198. ISSN 1089-5639

Repasky, Matthew P. ; Chandrasekhar, Jayaraman ; Jorgensen, William L. (2002) PDDG/PM3 and PDDG/MNDO: improved semiempirical methods Journal of Computational Chemistry, 23 (16). pp. 1601-1622. ISSN 0192-8651

Sudha, R. ; Panda, M. ; Chandrasekhar, J. ; Balaram, Padmanabhan (2002) 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: A European Journal, 8 (21). pp. 4980-4991. ISSN 0947-6539

Lakshminarasimhan, P. H. ; Sunoj, R. B. ; Karthikeyan, S. ; Chandrasekhar, J. ; Johnston, Linda J. ; Ramamurthy, V. (2002) 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 (1-3). pp. 41-53. ISSN 1010-6030

Repasky, Matthew P. ; Chandrasekhar, Jayaraman ; Jorgensen, William L. (2002) Improved semiempirical heats of formation through the use of bond and group equivalents Journal of Computational Chemistry, 23 (4). pp. 498-510. ISSN 0192-8651

Kaanumalle, Lakshmi S. ; Sivaguru, J. ; Sunoj, R. B. ; Lakshminarasimhan, P. H. ; Chandrasekhar, J. ; Ramamurthy, V. (2002) Light-induced geometric isomerization of 1,2-diphenylcyclopropanes included within Y zeolites: role of cation-guest binding Journal of Organic Chemistry, 67 (25). pp. 8711-8720. ISSN 0022-3263

Chandrasekhar, Jayaraman ; Shariffskul, Shane ; Jorgensen, William L. (2002) QM/MM simulations for Diels-Alder reactions in water: contribution of enhanced hydrogen bonding at the transition state to the solvent effect Journal of Physical Chemistry B, 106 (33). pp. 8078-8085. ISSN 1089-5647

Mishra, Hirdyesh ; Joshi, Hem Chandra ; Tripathi, Hira Ballabh ; Maheshwary, Shruti ; Sathyamurthy, Narayanasami ; Panda, Manoranjan ; Chandrasekhar, Jayaraman (2001) Photoinduced proton transfer in 3-hydroxy-2-naphthoic acid Journal of Photochemistry and Photobiology A: Chemistry, 139 (1). pp. 23-36. ISSN 1010-6030

Chandrasekhar, Jayaraman ; Saunders, Martin ; Jorgensen, William L. (2001) Efficient exploration of conformational space using the stochastic search method: application to β-peptide oligomers Journal of Computational Chemistry, 22 (14). pp. 1646-1654. ISSN 0192-8651

Sunoj, R. B. ; Lakshminarasimhan, P. ; Ramamurthy, V. ; Chandrasekhar, J. (2001) 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 (13). pp. 1598-1604. ISSN 0192-8651

Puranik, Mrinalini ; Umapathy, Siva ; Snijders, Jaap G. ; Chandrasekhar, Jayaraman (2001) Structure of the triplet excited state of bromanil from time-resolved resonance Raman spectra and simulation Journal of Chemical Physics, 115 (13). pp. 6106-6114. ISSN 1674-0068

Puranik, Mrinalini ; Chandrasekhar, Jayaraman ; Umapathy, Siva (2001) Structure of the triplet excited state of tetrabromo-p-benzoquinone from time-resolved resonance Raman spectra and ab initio calculations Chemical Physics Letters, 337 (1-3). pp. 224-230. ISSN 0009-2614

Uppili, Sundararajan ; Takagi, Shinsuke ; Sunoj, R. B. ; Lakshminarasimhan, P. ; Chandrasekhar, J. ; Ramamurthy, V. (2001) Controlling the reactive state through cation binding: photochemistry of enones within zeolites Tetrahedron Letters, 42 (11). pp. 2079-2083. ISSN 0040-4039

Puranik, Mrinalini ; Chandrasekhar, Jayaraman ; Snijders, Jaap G. ; Umapathy, Siva (2001) 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 (46). pp. 10562-10569. ISSN 1089-5639

Lakshminarasimhan, P. ; Sunoj, R. B. ; Chandrasekhar, J. ; Ramamurthy, V. (2000) Cation-Π interaction controlled selective geometric photoisomerization of diphenylcyclopropane Journal of the American Chemical Society, 122 (19). pp. 4815-4816. ISSN 0002-7863

Shailaja, J. ; Sivaguru, J. ; Robbins, Rebecca J. ; Ramamurthy, V. ; Sunoj, R. B. ; Chandrasekhar, J. (2000) Singlet oxygen mediated oxidation of olefins within zeolites: selectivity and complexities Tetrahedron, 56 (36). pp. 6927-6943. ISSN 0040-4020

Thomas, K. J. ; Sunoj, R. B. ; Chandrasekhar, J. ; Ramamurthy, V. (2000) Cation-Π-interaction promoted aggregation of aromatic molecules and energy transfer within Y zeolites Langmuir, 16 (11). pp. 4912-4921. ISSN 0743-7463

Raj Ganesh, P. S. ; Chanda, Baron ; Gupta, S. K. ; Mathew, M. K. ; Chandrasekhar, Jayaraman (2000) Modeling of ion permeation in calcium and sodium channel selectivity filters Proteins: Structure, Function, and Bioinformatics, 38 (4). pp. 384-392. ISSN 0887-3585

Jagadeesh, Mavinahalli N. ; Makur, Anindita ; Chandrasekhar, Jayaraman (2000) The interplay of angle strain and aromaticity: molecular and electronic structures of [0_n]paracyclophanes Journal of Molecular Modeling, 6 (2). pp. 226-233. ISSN 1610-2940

Jagadeesh, Mavinahalli N. ; Chandrasekhar, Jayaraman (1999) Computational studies on C₃₆ and its dimer Chemical Physics Letters, 305 (3-4). pp. 298-302. ISSN 0009-2614

Mehta, Goverdhan ; Chandrasekhar, Jayaraman (1999) Electronic control of facial selection in additions to sterically unbiased ketones and olefins Chemical Reviews, 99 (5). pp. 1437-1468. ISSN 0009-2665

Jacob, Rebecca ; Puranik, Mrinalini ; Chandrasekhar, Jayaraman (1999) Isotope effects on the equilibrium of p-benzoquinone and its radical anion: ab initio and DFT studies Chemical Physics Letters, 301 (5-6). pp. 498-502. ISSN 0009-2614

Maheshwari, Shruti ; Chowdhury, Arindam ; Sathyamurthy, Narayanasami ; Mishra, Hirdyesh ; Tripathi, H. B. ; Panda, Manoranjan ; Chandrasekhar, Jayaraman (1999) Ground and excited state intramolecular proton transfer in salicylic acid: an ab initio electronic structure investigation Journal of Physical Chemistry A, 103 (31). pp. 6257-6262. ISSN 1089-5639

Gunasekaran, K. ; Gomathi, L. ; Ramakrishnan, C. ; Chandrasekhar, J. ; Balaram, P. (1998) Conformational interconversions in peptide β-turns: analysis of turns in proteins and computational estimates of barriers Journal of Molecular Biology, 284 (5). pp. 1505-1516. ISSN 0022-2836

Samanta, Uttamkumar ; Chakrabarti, Pinak ; Chandrasekhar, Jayaraman (1998) Ab initio study of energetics of X-H···Π (X = N, O, and C) interactions involving a heteroaromatic ring Journal of Physical Chemistry A, 102 (45). pp. 8964-8969. ISSN 1089-5639

Bera, Jitendra K. ; Samuelson, Ashoka G. ; Chandrasekhar, Jayaraman (1998) Ab initio study of structures, energetics, and bonding in formally high-oxidation-state copper organometallics Organometallics, 17 (19). pp. 4136-4145. ISSN 0276-7333

Panda, Manoranjan ; Chandrasekhar, Jayaraman (1998) Exploiting the helical motif for enhanced nonlinear optical response: hyperpolarizability of substituted m-phenylene oligomers Journal of the American Chemical Society, 120 (51). pp. 13517-13518. ISSN 0002-7863

Mehta, Goverdhan ; Ravikrishna, Chebolu ; Gadre, Shridhar R. ; Suresh, C. H. ; Kalyanaraman, P. ; Chandrasekhar, Jayaraman (1998) Face selectivity in electrophilic additions to methylenenorsnoutanes: relative importance of through-space, through-bond and electrostatic interactions Chemical Communications (9). pp. 975-976. ISSN 1359-7345

Mehta, Goverdhan ; Uma, R. ; Jagadeesh, M. N. ; Chandrasekhar, Jayaraman (1998) New paradigms in cycloaddition face-selectivities: remarkable effect of remote substituents in singlet oxygen addition to hexacyclo[7.5.1.0^1,6.0^6,13.0^8,12.0^10,14]pentadeca-2,4-diene system Chemical Communications (17). pp. 1813-1814. ISSN 1359-7345

Mehta, Goverdhan ; Ravikrishna, Chebolu ; Kalyanaraman, Pattabiraman ; Chandrasekhar, Jayaraman (1998) 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 (12). pp. 1895-1898. ISSN 0300-922X

Maitra, Uday ; Chandrasekhar, J. (1997) Use of isotopes for studying reaction mechanisms. 4. Distinguishing between single minima and rapidly equilibrating structures Resonance - Journal of Science Education, 2 (10). pp. 29-37. ISSN 0971-8044

Maitra, U. ; Chandrasekhar, J. (1997) Use of isotopes for studying reaction mechanisms: 3. Secondary kinetic isotope effect Resonance - Journal of Science Education, 2 (8). pp. 18-25. ISSN 0971-8044

Chandrasekhar, J. ; Maitra, Uday (1997) Organic reaction mechanisms Resonance - Journal of Science Education, 2 (7). pp. 87-88. ISSN 0971-8044

Maitra, Uday ; Chandrasekhar, J. (1997) Use of isotopes for studying reaction mechanisms: 2. Primary kinetic isotope effect Resonance - Journal of Science Education, 2 (6). pp. 47-53. ISSN 0971-8044

Baskaran, S. ; Baskaran, C. ; Nadkarni, Pradeep J. ; Trivedi, Girish K. ; Chandrasekhar, J. (1997) Studies on cycloaddition reactions of 2,2-dimethyl-3,4-dihydro-2H-pyrrole N-oxide and N-(benzylidene)methylamine N-oxide with α,β-unsaturated lactones & esters Tetrahedron, 53 (20). pp. 7057-7076. ISSN 0040-4020

Mehta, Goverdhan ; Ravikrishna, Chebolu ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1997) 4-Substituted norsnoutanones: a new probe system forevaluatingelectronic effects in π -facial selectivity in nucleophilicadditions Chemical Communications (1). pp. 75-76. ISSN 1359-7345

Baskaran, S. ; Vasu, J. ; Prasad, Ram ; Kodukulla , K. ; Trivedi, Girish K. ; Chandrasekhar, J. (1996) 1,3-Dipolar cycloaddition reaction of α,β-unsaturated esters and lactones with diazomethane Tetrahedron, 52 (12). pp. 4515-4526. ISSN 0040-4020

Pius, Kuruvilla ; Jain, Monika ; Chandrasekhar, Jayaraman (1996) Ab initio study of conjugative and negative hyperconjugative interactions in disubstituted radicals Journal of Molecular Structure: Theochem, 361 (1-3). pp. 191-203. ISSN 0166-1280

Salai Cheettu Ammal, S. ; Ananthavel, S. P. ; Chandrasekhar, J. ; Venuvanalingam, P. ; Hegde, M. S. (1996) Electron donor-acceptor complexes of I₂ with diethyl ether and diethyl sulphide. An ab initio MO study Chemical Physics Letters, 248 (3-4). pp. 153-157. ISSN 0009-2614

Pramanik, Animesh ; Chandrasekhar, Jayaraman (1996) Analysis of geometric and strain effects in homo-Diels-Alder reactions Proceedings of the Indian Academy of Sciences - Chemical Sciences, 108 (5). pp. 459-468. ISSN 0253-4134

Ramkumar, Dhruva ; Kalpana, Mahadevan ; Varghese, Babu ; Sankararaman, Sethuraman ; Jagadeesh, Mavinahalli N. ; Chandrasekhar, Jayaraman (1996) Cyclization of enediyne radical cations through chemical, photochemical, and electrochemical oxidation: the role of state symmetry Journal of Organic Chemistry, 61 (6). pp. 2247-2250. ISSN 0022-3263

Mehta, Goverdhan ; Khan, Faiz Ahmed ; Mohal, Narinder ; Narayan Namboothiri, I. N. ; Kalyanaraman, P. ; Chandrasekhar, Jayaraman (1996) 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 (22). pp. 2665-2667. ISSN 0300-922X

Mohandas, P. ; Shivaglal, M. C. ; Chandrasekhar, J. ; Singh, Surjit (1995) Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia International Journal of Quantum Chemistry, 55 (6). pp. 477-484. ISSN 0020-7608

Dixit, Arun N. ; Reddy, K. Venodhar ; Rakeeb, Abdul ; Deshmukh, A. S. ; Rajappa, Srinivasachari ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1995) Conformational preferences of α-functionalised keten-S,N-acetals: potential role of SO and SS interactions in solution Tetrahedron, 51 (5). pp. 1437-1448. ISSN 0040-4020

Rathna, A. ; Chandrasekhar, Jayaraman (1995) Structures, stabilities and strain in C₆₀ and C₇₀ derivatives Fullerenes, Nanotubes and Carbon Nanostructures, 3 (6). 681 - 705. ISSN 1536-383x

Rathna, A. ; Chandrasekhar, Jayaraman (1994) Resilience of the fullerene cage: analysis of distortions in computed structures of fullerene derivatives Journal of Molecular Structure, 327 (2-3). pp. 255-263. ISSN 0022-2860

Schleyer, Paul v. R. ; Jiao, Haijun ; Glukhovtsev, Mikhail N. ; Chandrasekhar, Jayaraman ; Kraka, Elfi (1994) Double aromaticity in the 3,5-dehydrophenyl cation and in cyclo[6]carbon Journal of the American Chemical Society, 116 (22). pp. 10129-10134. ISSN 0002-7863

Ananthavel, S. P. ; Salai Cheettu Ammal, S. ; Venuvanalingam, P. ; Chandrasekhar, J. ; Hegde, M. S. (1994) Ultraviolet photoelectron spectroscopy of complexes of bromine with n-donors in the vapor phase Chemical Physics Letters, 228 (4-5). pp. 431-435. ISSN 0009-2614

Mehta, Goverdhan ; Khan, Faiz Ahmed ; Gadre, Shridhar R. ; Shirsat, Rajendra N. ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1994) Electrostatic vs. Orbital control of facial selectivities in p systems: experimental and theoretical study of electrophilic additions to 7-isopropylidenenorbornanes Angewandte Chemie International Edition, 33 (13). pp. 1390-1392. ISSN 1433-7851

Mohandas, P. ; Singh, Surjit ; Chandrasekhar, J. (1994) Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 339-351. ISSN 0253-4134

Mehta, Goverdhan ; Gunasekaran, Guruswamy ; Gadre, Shridhar R. ; Shirsat, Rajendra N. ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1994) Electrophilic additions to 7-methylenenorbornenes and 7-isopropylidenenorbornenes: can remote substituents swamp electrostatic control of π-face selectivity? Journal of Organic Chemistry, 59 (8). pp. 1953-1955. ISSN 0022-3263

Ananthavel, S. P. ; Ganguly, B. ; Chandrasekhar, J. ; Hegde, M. S. ; Rao, C. N. R. (1994) Electron states of benzene…HCl and toluene…HCl hydrogen bonded complexes by ultraviolet photoelectron spectroscopy Chemical Physics Letters, 217 (1-2). pp. 101-104. ISSN 0009-2614

Lalitha, S. ; Chandrasekhar, Jayaraman (1994) Ab initio study of α- and α- silyl substituent effects on vinyl radicals Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 259-266. ISSN 0253-4134

Mehta, Goverdhan ; Khan, Faiz Ahmed ; Ganguly, Biswajit ; Chandrasekhar, Jayaraman (1994) 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 2 (11). pp. 2275-2277. ISSN 0300-9580

Rathna, A. ; Chandrasekhar, Jayaraman (1994) Factors contributing to phantom bonds in inorganic molecules: interpretations and predictions Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (3). pp. 599-607. ISSN 0253-4134

Abraham, Santosh P. ; Samuelson, Ashoka G. ; Chandrasekhar, Jayaraman (1993) Variations in the copper(I)-copper(I) distances in multinuclear clusters with identical coordination geometries. Short metal-metal contacts induced by oligomerization Inorganic Chemistry, 32 (26). pp. 6107-6111. ISSN 0020-1669

Murugavel, Ramaswamy ; Krishnamurthy, Setharampattu ; Chandrasekhar, Jayaraman ; Nethaji, Munirathinam (1993) Syntheses, spectroscopy, structures, and conformations of λ3-cyclotriphosphazanes: role of negative hyperconjugation Inorganic Chemistry, 32 (24). pp. 5447-5453. ISSN 0020-1669

von RagueSchleyer, Paul ; Maslak, Przemyslaw ; Chandrasekhar, Jayaraman ; Grev, Roger S. (1993) Is a C≡C quadruple bond possible? Tetrahedron Letters, 34 (40). pp. 6387-6390. ISSN 0040-4039

Mohandas, P. ; Shivaglal, M. C. ; Singh, Surjit ; Chandrasekhar, J. (1993) 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 (1-2). pp. 147-156. ISSN 0166-1280

Rathna, A. ; Chandrasekhar, Jayaraman (1993) Theoretical study of hydrogenated buckminsterfullerene derivatives with benzenoid rings, C₆₀H_60-66n (n= 1-8) Chemical Physics Letters, 206 (1-4). pp. 217-224. ISSN 0009-2614

Jain, Monika ; Chandrasekhar, Jayaraman (1993) Comparative theoretical evaluation of hyperpolarizabilities of push-pull polyenes and polyynes. The important role of configuration mixing in the excited states Journal of Physical Chemistry, 97 (16). pp. 4044-4049. ISSN 0022-3654

Ganguly, Bishwajit ; Chandrasekhar, Jayaraman ; Khan, Faiz Ahmed ; Mehta, Goverdhan (1993) A simple computational model for predicting π-facial selectivity in reductions of sterically unbiased ketones. Relative importance of electrostatic and orbital interactions Journal of Organic Chemistry, 58 (7). pp. 1734-1739. ISSN 0022-3263

Clark, Timothy ; Chandrasekhar, Jayaraman ; Spitznagel, Günther W. ; Schleyer, Paul Von Rague (1993) 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 (3). pp. 294-301. ISSN 0192-8651

Chakrabarti, Aparna ; Albert, I. D. L. ; Ramasesha, S. ; Lalitha, S. ; Chandrasekhar, Jayaraman (1993) Is tetramethyleneethane a ground state triplet? Proceedings of the Indian Academy of Sciences - Chemical Sciences, 105 (1). pp. 53-62. ISSN 0253-4134

Mehta, Goverdhan ; Hari Krishna Reddy, S. ; Pattabhi, Vasantha ; Bhanumathi, S. ; Pramanik, Animesh ; Chandrasekhar, Jayaraman (1993) Stereoelectronic control of Cope rearrangement energetics through remote double bonds in novel, rigid polycyclic frames Journal of the Chemical Society, Perkin Transactions 1 . pp. 1539-1541. ISSN 0300-922X

Kumar, V. Amarendra ; Venkatesan, Kailasam ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman ; Khan, Faiz Ahmed ; Mehta, Goverdhan (1992) Ground state geometric distortions vs distal substituent effects in determining the β-facial selectivity in 7-norbornenones Tetrahedron Letters, 33 (21). pp. 3069-3072. ISSN 0040-4039

Schleyer, Paul von R. ; Kaneti, Jose ; Wu, Yun-Dong ; Chandrasekhar, Jayaraman (1992) The preference of 1-methylallyl polar organometallics and carbanions for cis rather than for trans geometries Journal of Organometallic Chemistry, 426 (2). pp. 143-157. ISSN 0022-328X

Chandrasekhar, Jayaraman ; Das, Puspendu Kumar (1992) Band structures and molecular properties of polymers from finite cluster calculations with cyclic periodic boundary conditions Journal of Physical Chemistry, 96 (2). pp. 679-685. ISSN 0022-3654

Kumar, Amarendra V. ; Venkatesan, Kailasam ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman ; Khan, Faiz Ahmed ; Mehta, Goverdhan (1992) Ground state geometric distortions image distal substituent effects in determining the β-facial selectivity in 7-norbornenones Tetrahedron Letters, 33 (21). pp. 3069-3072. ISSN 0040-4039

Mehta, Goverdhan ; Khan, Faiz Ahmed ; Ganguly, Bishwajit ; Chandrasekhar, Jayaraman (1992) 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 . pp. 1711-1712. ISSN 0022-4936

Mehta, Goverdhan ; Reddy, K. Raja ; Gleiter, Rolf ; Lalitha, S. ; Chandrasekhar, Jayaraman (1991) Roofed polyquinanes: synthesis and electronic structure Journal of Organic Chemistry, 56 (25). pp. 7048-7055. ISSN 0022-3263

Rathna, A. ; Chandrasekhar, Jayaraman (1991) MNDO study of coupled strained hydrocarbons: additivity of exocyclic C-C bond contraction induced by different ring systems Journal of Molecular Structure: Theochem, 228 . pp. 249-258. ISSN 0166-1280

Lalitha, S. ; Chandrasekhar, Jayaraman ; Mehta, Goverdhan (1990) Acceleration of cope rearrangement by a remote carbenium ion center: theoretical elucidation of the electronic origin Journal of Organic Chemistry, 55 (11). pp. 3455-3457. ISSN 0022-3263

Narasimhamurthy, N. ; Manohar, H. ; Samuelson, Ashoka G. ; Chandrasekhar, Jayaraman (1990) Cumulative anomeric effect: a theoretical and x-ray diffraction study of orthocarbonates Journal of the American Chemical Society, 112 (8). pp. 2937-2941. ISSN 0002-7863

Mehta, Goverdhan ; Padma, S. ; Pattabhi, Vasantha ; Pramanik, Animesh ; Chandrasekhar, Jayaraman (1990) π-Facial selectivities in cycloadditions to norbornyl- and norbornenyl-fused p-benzoquinones Journal of the American Chemical Society, 112 (8). pp. 2942-2949. ISSN 0002-7863

Mehta, Goverdhan ; Padma, S. ; Pattabhi, Vasantha ; Pramanik, Animesh ; Chandrasekhar, Jayaraman (1990) π.-Facial selectivities in cycloadditions to norbornyl- and norbornenyl-fused p-benzoquinones Journal of the American Chemical Society, 112 (8). pp. 2942-2949. ISSN 0002-7863

Lalitha, S. ; Chandrasekhar, Jayaraman ; Mehta, Goverdhan (1990) Cage geometry controlled hyperstability in bridgehead olefins Tetrahedron Letters, 31 (29). pp. 4219-4222. ISSN 0040-4039

Sudhakar, Pamidighantam V. ; Chandrasekhar, Jayaraman (1989) Geometry changes induced by negative hyperconjugative interactions involving carbonyl and thiocarbonyl groups Journal of Molecular Structure, 194 . pp. 135-147. ISSN 0022-2860

Rajappa, Srinivasachari ; Bhawal, Baburao M. ; Deshmukh, Abdul Rakeeb A. S. ; Manjunatha, Sulur G. ; Chandrasekhar, Jayaraman (1989) Is the nitro group attracted towards sulphur? Journal of the Chemical Society, Chemical Communications (22). pp. 1729-1730. ISSN 0022-4936

Pius, Kuruvilla ; Chandrasekhar, Jayaraman (1989) Stability of silicon-based distonic radical cations International Journal of Mass Spectrometry and Ion Processes, 87 (1). R15-R18. ISSN 0168-1176

Rao, Bantu Nageshwer ; Chandrasekhar, Jayaraman ; Ramamurthy, Vaidhyanathan (1988) Photochemical, photophysical, and theoretical studies on cyclobutanethiones α-cleavage reactions Journal of Organic Chemistry, 53 (4). pp. 745-751. ISSN 0022-3263

Rao, Varanasi Pushkara ; Chandrasekhar, Jayaraman ; Ramamurthy, Vaidhyanathan (1988) Thermal and photochemical cycloaddition reactions of thiocarbonyls: a qualitative molecular orbital analysis Journal of the Chemical Society (5). pp. 647-659. ISSN 0300-9580

Jorgensen, William L. ; Chandrasekhar, Jayaraman ; Kathleen Buckner, J. ; Madura, Jeffry D. (1986) Computer simulations of organic reactions in solution Annals of the New York Academy of Sciences, 482 (1). pp. 198-209. ISSN 0077-8923

Chandrasekhar, J. ; Rao, C. N. R. (1986) Computer simulation of quenched liquids: the glassy state of water Chemical Physics Letters, 131 (3). pp. 267-270. ISSN 0009-2614

Luke, B. T. ; Pople, J. A. ; Krogh-Jespersen, M. B. ; Apeloig, Y. ; Chandrasekhar, J. ; Schleyer, Paul v. R. (1986) 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 (2). pp. 260-269. ISSN 0002-7863

Luke, B. T. ; Pople, J. A. ; Krogh-Jespersen, M. B. ; Apeloig, Y. ; Karni, M. ; Chandrasekhar, J. ; Schleyer, Paul v. R. (1986) A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs Journal of the American Chemical Society, 108 (2). pp. 270-284. ISSN 0002-7863

Schleyer, Paul von Rague ; Spitznagel, Günther H. ; Chandrasekhar, Jayaraman (1986) The ethyl, 1- and 2-propyl, and other simple alkyl "carbanions" do not exist Tetrahedron Letters, 27 (37). pp. 4411-4414. ISSN 0040-4039

Usha, G. ; Nageswer Rao, B. ; Chandrasekhar, J. ; Ramamurthy, V. (1986) The origin of regioselectivity of α - cleavage reactions of cyclopropenethiones: potential role of pseudo-Jahn-Teller effect in substituted cyclopropenyl systems Journal of Organic Chemistry, 51 (19). pp. 3630-3635. ISSN 0022-3263

Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1985) Relative stabilities of 1,4-disilabenzene and its valence isomers Journal of Organometallic Chemistry, 289 (1). pp. 51-55. ISSN 0022-328X

Chandrasekhar, Jayaraman ; Jorgensen, William L. (1985) Energy profile for a nonconcerted S_N2 reaction in solution Journal of the American Chemical Society, 107 (10). pp. 2974-2975. ISSN 0002-7863

Wierschke, Scott G. ; Chandrasekhar, Jayaraman ; Jorgensen, William L. (1985) Magnitude and origin of the β-silicon effect on carbenium ions Journal of the American Chemical Society, 107 (6). pp. 1496-1500. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Smith, Scott F. ; Jorgensen, William L. (1985) Theoretical examination of the S_N2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution Journal of the American Chemical Society, 107 (1). pp. 154-163. ISSN 0002-7863

Winkelhofer, Georg ; Janoschek, Rudolf ; Fratev, F. ; Spitznagel, Guenther W. ; Chandrasekhar, Jayaraman ; Schleyer, Paul v. R. (1985) Nonplanar structures of the singlet and triplet cyclopropenyl anions. An ab initio study Journal of the American Chemical Society, 107 (2). pp. 332-337. ISSN 0002-7863

Raber, Douglas J. ; Raber, Nancy K. ; Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1984) Geometries and energies of complexes between formaldehyde and first-and second-row cations. A theoretical study Inorganic Chemistry, 23 (24). pp. 4076-4080. ISSN 0020-1669

Raghavachari, Krishnan ; Chandrasekhar, Jayaraman ; Gordon, Mark S. ; Dykema, Ken (1984) Theoretical study of silylene insertion into nitrogen-hydrogen, oxygen-hydrogen, fluorine-hydrogen, phosphorus-hydrogen, sulfur-hydrogen, and chlorine-hydrogen bonds Journal of the American Chemical Society, 106 (20). pp. 5853-5859. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Smith, Scott F. ; Jorgensen, William L. (1984) S_N2 reaction profiles in the gas phase and aqueous solution Journal of the American Chemical Society, 106 (10). pp. 3049-3050. ISSN 0002-7863

Raghavachari, Krishnan ; Chandrasekhar, Jayaraman ; Burnier, R. C. (1984) Theoretical study of S_N2 reactions involving cationic substrates Journal of the American Chemical Society, 106 (11). pp. 3124-3128. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Spellmeyer, David C. ; Jorgensen, William L. (1984) 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 (4). pp. 903-910. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Schleyer, Paul v. R. ; Baumgaertner, R. O. W. ; Reetz, M. T. (1983) Structures and relative energies of silabenzene isomers Journal of Organic Chemistry, 48 (2). pp. 3453-3457. ISSN 0022-3263

Smith, Scott F. ; Chandrasekhar, Jayaraman ; Jorgensen, William L. (1983) Ab initio study of the structures and binding energies of aluminum monocation complexes Journal of Physical Chemistry, 87 (11). pp. 1898-1902. ISSN 0022-3654

Schleyer, Paul v. R. ; Tidor, Bruce ; Jemmis, Eluvathingal D. ; Chandrasekhar, Jayaraman ; Wuerthwein, Ernst Ulrich ; Kos, Alexander J. ; Luke, Brian T. ; Pople, John A. (1983) Lithium-stabilized methanonium ions, CLi_5-nH_n⁺. A theoretical study Journal of the American Chemical Society, 105 (3). pp. 484-488. ISSN 0002-7863

Jorgensen, William L. ; Chandrasekhar, Jayaraman ; Madura, Jeffry D. ; Impey, Roger W. ; Klein, Michael L. (1983) Comparison of simple potential functions for simulating liquid water Journal of Chemical Physics, 79 (2). pp. 926-935. ISSN 1674-0068

Chandrasekhar, Jayaraman ; Jorgensen, William L. (1982) Monte Carlo simulations of liquid tetrahydrofuran including pseudorotation@f^a@f Journal of Chemical Physics, 77 (10). pp. 5073-5079. ISSN 1674-0068

Chandrasekhar, Jayaraman ; Jorgensen, William L. (1982) The nature of dilute solutions of sodium ion in water, methanol, and tetrahydrofuran@f^a@f Journal of Chemical Physics, 77 (10). pp. 5080-5089. ISSN 1674-0068

Smith, Scott F. ; Chandrasekhar, Jayaraman ; Jorgensen, William L. (1982) Ab initio study of acid-base interactions. Proton, lithium, and sodium affinities of first-and second-row bases Journal of Physical Chemistry, 86 (17). pp. 3308-3318. ISSN 0022-3654

Jorgensen, William L. ; Bigot, Bernard ; Chandrasekhar, Jayaraman (1982) 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 (17). pp. 4584-4591. ISSN 0002-7863

Jemmis, Eluvathingal D. ; Chandrasekhar, Jayaraman ; Wuerthwein, Ernst Ulrich ; Schleyer, Paul von Rague ; Chinn Jr., John W. ; Landro, Frederick J. ; Lagow, Richard J. ; Luke, Brian ; Pople, John A. (1982) Lithiated carbocations. The generation, structure, and stability of CLi₅⁺ Journal of the American Chemical Society, 104 (15). pp. 4275-4276. ISSN 0002-7863

Raghavachari, Krishnan ; Chandrasekhar, Jayaraman ; Frisch, Michael J. (1982) Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates Journal of the American Chemical Society, 104 (13). pp. 3779-3781. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Pople, John A. ; Seeger, Rolf ; Seeger, Ute ; Schleyer, Paul von Rague (1982) Remarkable stabilities, geometries, and electronic states of lithium-substituted carbenium ions, CLi_3-nH_n⁺ (n = 0-3), and the corresponding radicals Journal of the American Chemical Society, 104 (13). pp. 3651-3655. ISSN 0002-7863

Polavarapu, P. L. ; Chandrasekhar, J. (1982) An efficient molecular orbital approach for a simultaneous evaluation of the vibrational circular dichroism and absorption intensities Chemical Physics Letters, 86 (3). p. 326. ISSN 0009-2614

Chandrasekhar, Jayaraman ; Kahn, Richard A. ; Schleyer, Paul von Rague (1982) The preferred structure of C₂H^-₂ Chemical Physics Letters, 85 (5-6). pp. 493-495. ISSN 0009-2614

Spitznagel, Günther W. ; Clark, Timothy ; Chandrasekhar, Jayaraman ; Schleyer, Paul Von Rague (1982) Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations Journal of Computational Chemistry, 3 (3). pp. 363-371. ISSN 0192-8651

Polavarapu, Prasad L. ; Chandrasekhar, J. (1981) An efficient molecular orbital approach for a simultaneous evaluation of the vibrational circular dichroism and absorption intensities Chemical Physics Letters, 84 (3). pp. 587-592. ISSN 0009-2614

Rondan, Nelson G. ; Houk, K. N. ; Beak, Peter ; Zajdel, William J. ; Chandrasekhar, Jayaraman ; Schleyer, Paul Von R. (1981) Dipole stabilization of α-heteroatom carbanions: theory and experiment Journal of Organic Chemistry, 46 (20). pp. 4108-4110. ISSN 0022-3263

Chandrasekhar, Jayaraman ; Andrade, Juan G. ; Schleyer, Paul von Rague (1981) Efficient and accurate calculation of anion proton affinities Journal of the American Chemical Society, 103 (18). pp. 5609-5612. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Andrade, Juan G. ; Schleyer, Paul von Rague (1981) Thermodynamic stability of carbonyl anions, R-.hivin.C:O. A molecular orbital examination Journal of the American Chemical Society, 103 (18). pp. 5612-5614. ISSN 0002-7863

Kaufmann, Elmar ; Mayr, Herbert ; Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1981) Elusiveness of bishomoaromaticity in anionic systems: the bicyclo[3.2.1]octa-3,6-dien-2-yl anion Journal of the American Chemical Society, 103 (6). pp. 1375-1380. ISSN 0002-7863

Schleyer, Paul von Rague ; Chandrasekhar, Jayaraman (1981) Evaluation of the extra stability of the bridged 2-norbornyl cation Journal of Organic Chemistry, 46 (1). pp. 225-227. ISSN 0022-3263

Andrade, Juan G. ; Clark, Timothy ; Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1981) Alternative mechanisms for cyanide anion exchange with acetonitrile Tetrahedron Letters, 22 (31). pp. 2957-2960. ISSN 0040-4039

Andrade, Juan G. ; Chandrasekhar, Jayaraman ; Schleyer, Paul Von Rague (1981) Bicyclo[1.1.0]butadiene (trialene): an experimentally viable molecule? Journal of Computational Chemistry, 2 (2). pp. 207-211. ISSN 0192-8651

Chandrasekhar, Jayaraman ; Schleyer, Paul Von Rague ; Krogh-Jespersen, Karsten (1981) Carbodications. I. The structures and energies of C₄H₄²⁺ isomers Journal of Computational Chemistry, 2 (3). pp. 356-360. ISSN 0192-8651

Chandrasekhar, Jayaraman ; Würthwein, Ernst-Ulrich ; Schleyer, Paul Von Rague (1981) On the planarity of tetracoordinate carbon enclosed by annulene perimeters Tetrahedron, 37 (5). pp. 921-927. ISSN 0040-4020

Würthwein, Ernst-Ulrich ; Chandrasekhar, Jayaraman ; Jenmis, Eluvathingal D. ; Schleyer, Paul von Rague (1981) The [4.4.4.4]Fenestranes and[2.2.2.2]paddlane. Prospects for the realization of planar tetracoordinate carbon? Tetrahedron Letters, 22 (9). pp. 843-846. ISSN 0040-4039

Apeloig, Yitzhak ; Collins, John B. ; Cremer, Dieter ; Bally, Thomas ; Haselbach, Edwin ; Pople, John A. ; Chandrasekhar, Jayaraman ; Schleyer, Paul V. R. (1980) Theoretical study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations, unusually stable vinyl cations Journal of Organic Chemistry, 45 (17). pp. 3496-3501. ISSN 0022-3263

Olah, George A. ; Surya Prakash, G. K. ; Liang, Gao ; Westerman, Philip W. ; Kunde, Klaus ; Chandrasekhar, Jayaraman ; Schleyer, Paul V. R. (1980) Stable carbocations. 225. Proton and carbon-13 NMR spectroscopic study of 9-fluorenyl cations Journal of the American Chemical Society, 102 (13). pp. 4485-4492. ISSN 0002-7863

Franke, Wilfred ; Schwarz, Helmut ; Thies, Helga ; Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague ; Hehre, Warren J. ; Saunders, Martin ; Walker, Gray (1980) An experimental and theoretical study of the degenerate carbon skeleton isomerization of the cyclopentyl cation in the gas phase Angewandte Chemie International Edition, 19 (6). pp. 485-487. ISSN 1433-7851

Krogh-Jespersen, Karsten ; Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1980) Geometries and relative energies of some C₆H₅⁺ and C₅H₅Si⁺ isomers. Pyramidal (nido) vs. planar, cyclic structures Journal of Organic Chemistry, 45 (9). pp. 1608-1614. ISSN 0022-3263

Krogh-Jespersen, Mary Beth ; Chandrasekhar, Jayaraman ; Wuerthwein, Ernst Ulrich ; Collins, John B. ; Schleyer, Paul Von Rague (1980) Molecular orbital study of tetrahedral, planar, and pyramidal structures of the isoelectronic series BH₄^-, CH₄, NH₄⁺, AlH₄^-, SiH₄, and PH₄⁺ Journal of the American Chemical Society, 102 (7). pp. 2263-2268. ISSN 0002-7863

Mehrotra, Prem K. ; Chandrasekhar, Jayaraman ; Manoharan, Periakaruppan T. ; Subramanian, Sankaran (1979) NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants Chemical Physics Letters, 68 (1). pp. 219-221. ISSN 0009-2614

Jemmis, Eluvathingal D. ; Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1979) The unusual structures, energies, and bonding of lithium-substituted allenes, propynes, and cyclopropenes Journal of the American Chemical Society, 101 (11). pp. 2848-2856. ISSN 0002-7863

Chandrasekhar, Jayaraman ; Jemmis, Eluvathingal D. ; Schleyer, Paul von Rague (1979) Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation Tetrahedron Letters, 20 (39). pp. 3707-3710. ISSN 0040-4039

Chandrasekhar, Jayaraman ; Mehrotra, Prem K. ; Subramanian, Sankaran ; Manoharan, Periyakaruppan T. (1979) NDDO MO calculations: III. Detailed results for molecules containing first-row atoms Theoretical Chemistry Accounts, 52 (4). pp. 303-310. ISSN 1432-881X

Chandrasekhar, Jayaraman ; Schleyer, Paul von Rague (1979) Ring size effects on 1,2-shifts in carbocations Tetrahedron Letters, 20 (42). pp. 4057-4060. ISSN 0040-4039

Jemmis, Eluvathingal D. ; Chandrasekhar, Jayaraman ; Schleyer, Paul von R. (1979) 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 (3). pp. 527-533. ISSN 0002-7863

Wagner, Hans Ulrich ; Szeimies, Guenter ; Chandrasekhar, Jayaraman ; Schleyer, Paul V. R. ; Pople, John A. ; Stephen Binkley, J. (1978) Molecular orbital theory of the electronic structure of molecules. 38. Flexible olefins preferring nonplanar puckered structures Journal of the American Chemical Society, 100 (4). pp. 1210-1213. ISSN 0002-7863

Kanakavel, Meenakshisundaram ; Chandrasekhar, Jayaraman ; Subramanian, Sankaran ; Singh, Surjit (1976) Calculation of optimum geometries and force fields by the CNDO/force method Theoretical Chemistry Accounts, 43 (2). pp. 185-196. ISSN 1432-881X

Chandrasekhar, Jayaraman ; Mehrotra, Prem K. ; Subramanian, Sankaran ; Manoharan, Periakaruppan T. (1976) NDDO MO calculations I. Analysis of the method Theoretical Chemistry Accounts, 41 (3). pp. 243-256. ISSN 1432-881X

Mehrotra, Prem K. ; Chandrasekhar, Jayaraman ; Manoharan, Periakaruppan T. ; Subramanian, Sankaran (1976) NDDO MO calculations II. All-valence non-empirical NDDO MO calculations on PO₄^3-, SO₄^2-, and ClO₄^- Theoretical Chemistry Accounts, 41 (3). pp. 257-262. ISSN 1432-881X

Chandrasekhar, J. ; Chandra Kumar, N. ; Subramanian, S. (1975) EPR of manganese(II) in tetramethylammonium tetrachlorozincate(II) Journal of Magnetic Resonance (1969), 18 (1). pp. 129-138. ISSN 0022-2364

Mehrotra, P. K. ; Chandrasekhar, J. ; Subramanian, S. ; Manoharan, P. T. (1974) Molecular orbital calculation of structures and spin densities of AsCl₃^- and AsF₃^- Chemical Physics Letters, 28 (3). pp. 402-406. ISSN 0009-2614

Chandrasekhar, J. ; Subramanian, S. (1974) 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 (1). pp. 82-86. ISSN 0022-2364