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Sankaran, K. ; Vidya, V. ; Viswanathan, K. S. ; George, Lisa ; Singh, Surjit (1998) Trimethyl phosphate-water interaction: a matrix-isolation infrared and ab initio study The Journal of Physical Chemistry A, 102 (17). pp. 2944-2953. ISSN 1089-5639

Jayaraj, A. F. ; Singh, Surjit (1997) Dipole function for the C-H oscillator Proceedings of the Indian Academy of Sciences - Chemical Sciences, 109 (3). pp. 181-188. ISSN 0253-4134

George, Lisa ; Viswanathan, K. S. ; Singh, Surjit (1997) Ab initio study of trimethyl phosphate: conformational analysis, dipole moments, vibrational frequencies, and barriers for conformer interconversion The Journal of Physical Chemistry A, 101 (13). pp. 2459-2464. ISSN 1089-5639

Brakaspathy, R. ; Singh, Surjit (1996) Geometry optimization of acetonitrile monomer and dimers using CNDO/force method Proceedings of the Indian Academy of Sciences - Chemical Sciences, 96 (3-4). pp. 285-290. ISSN 0253-4134

Mohandas, P. ; Singh, Surjit (1996) Ab initio molecular orbital calculations on ion-molecule and ion-pair-molecule complexes of formamide with LiF and LiCl Journal of Molecular Structure: Theochem, 361 (1-3). pp. 229-242. ISSN 0166-1280

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

Jayaraj, A. F. ; Singh, Surjit (1994) Ab initio molecular orbital calculations on complexes of chloride ion with acetonitrile and vibrational spectroscopic studies Journal of Molecular Structure, 327 (2-3). pp. 107-112. ISSN 0022-2860

Jayaraj, A. F. ; Singh, Surjit (1994) Anion-molecular interaction through CH₃ groups: modelab initio studies Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (6). pp. 1315-1320. ISSN 0253-4134

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

Knözinger, Erich ; Jacob, Karl-Heinz ; Singh, Surjit ; Hofmann, Peter (1993) Hydroxyl groups as IR active surface probes on MgO crystallites Surface science, 290 (3). pp. 388-402. ISSN 0039-6028

Jayaraj, A. F. ; Singh, Surjit (1993) Near infrared spectral studies on interactions of CH₃ groups with halide ions Proceedings of the Indian Academy of Sciences - Chemical Sciences, 105 (1). pp. 71-78. ISSN 0253-4134

Singh, Surjit ; Knözinger, E. (1992) O---H stretching force constants in complexes of water with F^-, Cl^-, Li⁺ ions and LiF, LiCl ion pairs by 6-31G ab initio MO calculations Spectrochimica Acta Part A: Molecular Spectroscopy, 48 (11-12). pp. 1767-1772. ISSN 0584-8539

Shivaglal, M. C. ; Singh, Surjit (1992) Effect of hydrogen bonding and cooperativity on stretching force constants of formamide International Journal of Quantum Chemistry, 44 (5). pp. 679-690. ISSN 0020-7608

Shivaglal, M. C. ; Singh, Surjit (1990) Raman spectrum of liquid water and Luck's two state model Journal of Molecular Liquids, 46 . pp. 297-304. ISSN 0167-7322

Shivaglal, M. C. ; Singh, Surjit (1989) The cooperativity effect and the effect of self-association on the stretching force constants of acetonitrile Chemical Physics Letters, 164 (1). pp. 63-67. ISSN 0009-2614

Shivaglal, M. C. ; Singh, Surjit (1989) O-H stretching force constant in associated methanol species and the cooperativity effect International Journal of Quantum Chemistry, 36 (2). pp. 105-118. ISSN 0020-7608

Venkata Ramana, K. ; Singh, Surjit (1989) Raman spectral studies of ion–molecular interactions of lithium bromide and lithium iodide with dimethyl sulphoxide Journal of Raman Spectroscopy, 20 (3). pp. 169-179. ISSN 0377-0486

Venkata Ramana, K. ; Singh, Surjit (1989) Raman spectral studies on interactions of Br^- ions with CD₃ group of acetonitrile, nitromethane and dimethyl sulfoxide Journal of Molecular Structure, 194 . pp. 73-82. ISSN 0022-2860

Shivaglal, M. C. ; Brakaspathy, R. ; Singh, Surjit (1988) Effect of cooperativity on the O-H stretching force constant in associated water species Proceedings of the Indian Academy of Sciences - Chemical Sciences, 100 (5). pp. 413-424. ISSN 0253-4134

Brakaspathy, R. ; Singh, Surjit (1988) Studies on self-association of nitromethane using a CNDO/force method Journal of Molecular Structure: Theochem, 164 (3-4). pp. 319-324. ISSN 0166-1280

Venkata Ramana, K. ; Singh, Surjit (1988) Raman spectral studies on solutions of lithium bromide in binary mixtures of water and acetonitrile in the C---H and C≡N stretching regions Spectrochimica Acta Part A: Molecular Spectroscopy, 44 (3). pp. 277-282. ISSN 0584-8539

Brakaspathy, R. ; Singh, Surjit (1987) Force field calculations of acetonitrile using CNDO/force method Pramana - Journal of Physics, 29 (5). pp. 491-496. ISSN 0304-4289

Brakaspathy, R. ; Singh, Surjit (1987) Studies on interactions of ions with nitromethane and acetonitrile using CNDO/force method Proceedings of the Indian Academy of Sciences - Chemical Sciences, 99 (4). pp. 253-260. ISSN 0253-4134

Sastry, M. I. S. ; Singh, Surjit (1987) Derivative analysis of Raman spectra of liquid water in the O---H(D) stretching region Journal of Molecular Structure, 158 . pp. 195-204. ISSN 0022-2860

Sastry, M. I. S. ; Singh, Surjit (1986) Raman spectral studies on the structure of acetonitrile and its solutions with electrolytes and nonelectrolytes Current Science, 55 (23). pp. 1156-1166. ISSN 0011-3891

Brakaspathy, R. ; Singh, Surjit (1986) Effect of molecular interactions on the O-H stretching force constants for associated water species Chemical Physics Letters, 131 (4-5). pp. 394-397. ISSN 0009-2614

Sastry, M. I. S. ; Singh, Surjit (1985) Second derivative analysis of S=O stretching band in Raman spectra of dimethyl sulphoxide in carbon tetrachloride and water Proceedings of the Indian Academy of Sciences - Chemical Sciences, 95 (5-6). pp. 499-508. ISSN 0253-4134

Brakaspathy, R. ; Singh, Surjit (1985) Force field calculations of methanol and evaluation of the effect of ions on its stretching vibrations Journal of Molecular Structure: Theochem, 133 . pp. 83-93. ISSN 0166-1280

Brakaspathy, R. ; Jothi, A. ; Singh, Surjit (1985) Determination of force fields for two conformers of nitromethane by CNDO/force method Pramana - Journal of Physics, 25 (2). pp. 201-209. ISSN 0304-4289

Sastry, M. I. S. ; Singh, Surjit (1985) Raman spectral studies of solutions of alkali metal perchlorates in dimethyl sulfoxide and water Canadian Journal of Chemistry, 63 (7). pp. 1351-1356. ISSN 0008-4042

Singh, Surjit (1985) Infrared band intensities: transition moment matrix elements for fundamentals and overtones: Part III. Isotope effect Journal of Molecular Structure, 127 (3-4). pp. 203-208. ISSN 0022-2860

Singh, Surjit ; Luck, W. A. P. (1985) Presentation of molecular force fields in terms of dimensionless coordinates Spectroscopy Letters, 18 (3). pp. 229-238. ISSN 0038-7010

Singh, Surjit ; Fritzsche, M. ; Kümmerle, I. ; Luck, W. A. P. ; Zheng, H. Y. (1985) Variation of dipole moment function of O-H bond of t-butanol with the nature of solvent and its temperature Spectroscopy Letters, 18 (4). pp. 283-299. ISSN 0038-7010

Annamalai, A. ; Kanakavel, M. ; Singh, Surjit (1984) Use of semiempirical molecular orbital calculations for the evaluation of force fields Proceedings of the Indian Academy of Sciences - Chemical Sciences, 93 (6). pp. 917-926. ISSN 0253-4134

Sastry, M. I. S. ; Singh, Surjit (1984) Self-association of dimethyl sulphoxide and its dipolar interactions with water: Raman spectral studies Journal of Raman Spectroscopy, 15 (2). pp. 80-85. ISSN 0377-0486

Annamalai, A. ; Singh, Surjit (1983) Force field of acetic acid: use of CNDO/force calculations Canadian Journal of Chemistry, 61 (2). pp. 263-266. ISSN 0008-4042

Santhanam, V. ; Singh, Surjit ; Sobhanadri, J. (1983) Conformational analysis of some acrylates using dipole moment calculations by CNDO/force method Tetrahedron, 39 (24). pp. 4183-4187. ISSN 0040-4020

Jothi, A. ; Shanmugam, G. ; Annamalai, A. ; Singh, Surjit (1982) Force field calculation for inplane vibrations of ethylene using CNDO/Force method Pramana - Journal of Physics, 19 (4). pp. 413-420. ISSN 0304-4289

Singh, Surjit ; Krueger, Peter J. (1982) Raman spectral studies of aqueous solutions of non-electrolytes: Dimethylsulfoxide, acetone and acetonitrile Journal of Raman Spectroscopy, 13 (2). pp. 178-188. ISSN 0377-0486

Annamalai, A. ; Singh, Surjit (1982) Force field calculations for formamide, acetamide, and urea using the CNDO/force method Journal of Chemical Physics, 77 (2). pp. 860-869. ISSN 0021-9606

Singh, Surjit ; Luck, Werner A. P. (1981) Infrared band intensities: a comparative study of the transition moment matrix elements for fundamentals and overtones: Part I. General Journal of Molecular Structure, 74 (1). pp. 49-64. ISSN 0022-2860

Singh, Surjit ; Luck, Werner A. P. (1981) Infrared band intensities: a comparative study of the transition moment matrix elements for the fundamental and overtones: Part II. Application to CO, HCl and OH Journal of Molecular Structure, 74 (1). pp. 65-73. ISSN 0022-2860

Singh, Surjit ; Luck, W. A. P. (1981) Effect of hydrogen bonding on infrared band intensities of fundamental and overtone transitions: a proposed explanation Chemical Physics Letters, 78 (1). pp. 117-120. ISSN 0009-2614

Singh, S. ; Schiöberg, D. ; Luck, W. A. P. (1981) Dipole moment derivatives of free and hydrogen bonded O-H bond of methanol Spectroscopy Letters, 14 (2). pp. 141-155. ISSN 0038-7010

Krueger, Peter J. ; Kydd, Ronald A. ; Singh, Surjit (1979) Intramolecular OH···S hydroen bonds and molecular conformations in 2-methylmercaptoethanol Phosphorus, Sulfur, and Silicon and the Related Elements, 6 (1&2). pp. 177-178. ISSN 1042-6507

Pandey, P. K. K. ; Chandra, P. ; Prasad, P. L. ; Singh, Surjit (1977) Dipole moment derivatives from MINDO/3 semi-empirical MO calculations Chemical Physics Letters, 49 (2). pp. 353-356. ISSN 0009-2614

Prasad, P. L. ; Singh, Surjit (1977) Infrared band intensities and polar tensors: properties of effective charge _ξα and its relation to the sign of dipole moment derivatives Journal of Chemical Physics, 66 (4). pp. 1621-1630. ISSN 0021-9606

Prasad, P. L. ; Singh, Surjit (1977) Infrared intensities: a comprehensive quantitative analysis for transition metal carbonyls M(CO)₆ (M=Cr, Mo,and W) and Ni(CO)₄ Journal of Chemical Physics, 67 (10). pp. 4384-4397. ISSN 0021-9606

Annamalai, A. ; Kanakavel, M. ; Singh, Surjit (1976) Force field for planar vibrations of urea: use of CNDO/Force MO calculations Proceedings of the Indian Academy of Sciences - Chemical Sciences, 87 (10). pp. 337-346. ISSN 0253-4134

Prasad, P. L. ; Singh, Surjit (1976) Calculation of electro-optical parameters, a new approach. Part III. Applications to X₂CZ molecules (X=H, F, Cl, Br and Z=O, S) Canadian Journal of Chemistry, 54 (10). pp. 1550-1557. ISSN 0008-4042

Murthy, A. S. N. ; Prasad, P. L. ; Singh, Surjit (1976) CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with π-electron donors Advances in Molecular Relaxation Processes, 8 (1). pp. 63-66. ISSN 0001-8716

Prasad, P. L. ; Singh, Surjit (1975) Calculation of electro optical parameters- a new approach. Application to nitromethane Chemical Physics Letters, 32 (2). pp. 265-270. ISSN 0009-2614

Prasad, P. L. ; Singh, Surjit (1975) Calculation of electro-optical parameters: a new approach Chemical Physics Letters, 31 (3). pp. 535-538. ISSN 0009-2614

Prasad, P. L. ; Singh, Surjit (1974) Sign ambiguity in dipole moment derivatives of Br₂CO Chemical Physics Letters, 24 (4). pp. 543-544. ISSN 0009-2614

Senthilnathan, V. P. ; Yanakavel, M. ; Singh, Surjit (1974) Electronic and infrared spectral band shifts in binary solvent mixtures Spectrochimica Acta Part A: Molecular Spectroscopy, 30 (1). pp. 285-293. ISSN 0584-8539

Senthilnathan, V. P. ; Singh, Surjit (1973) Chemical shifts due to long range dispersion interactions Chemical Physics Letters, 21 (1). pp. 147-149. ISSN 0009-2614

Senthilnathan, V. P. ; Singh, Surjit (1973) Electronic spectral intensities in binary solvent mixtures Spectrochimica Acta Part A: Molecular Spectroscopy, 29 (6). pp. 981-996. ISSN 0584-8539

Rivest, Roland ; Singh, Surjit ; Abraham, C. (1967) Low frequency infrared spectral studies on some of the molecular addition compounds of tin(IV) halides with triphenylphosphine and triphenylarsine Canadian Journal of Chemistry, 45 (24). pp. 3137-3141. ISSN 0008-4042

Singh, Surjit ; Ramachandra Rao, C. N. (1967) Spectroscopic studies of self-association due to hydrogen bonding Journal of Physical Chemistry, 71 (4). pp. 1074-1078. ISSN 0022-3654

Singh, Surjit ; Rao, C. N. R. (1966) Deuterium isotope effect on hydrogen bonding Canadian Journal of Chemistry, 44 (22). pp. 2611-2615. ISSN 0008-4042

Singh, Surjit ; Bhaskar, K. R. ; Rao, C. N. R. (1966) Kinetics of hydrogen abstracting from proton donors by DPPH Canadian Journal of Chemistry, 44 (22). pp. 2657-2662. ISSN 0008-4042

Singh, Surjit ; Rao, C. N. R. (1966) Steric effects on hydrogen bonding Journal of the American Chemical Society, 88 (10). pp. 2142-2144. ISSN 0002-7863

Singh, Surjit ; Rao, C. N. R. (1966) Solvation (C.T.T.S.) spectra of the iodide ion. Role of hydrogen bonding Transactions of the Faraday Society, 62 . pp. 3310-3313. ISSN 0014-7672

Singh, Surjit ; Murthy, A. S. N. ; Rao, C. N. R. (1966) Spectroscopic studies of hydrogen bonding in donor-acceptor systems Transactions of the Faraday Society, 62 . pp. 1056-1066. ISSN 0014-7672

Singh, Surjit ; Gosavi, R. K. ; Bhaskar, K. R. (1965) Baker-Nathan order in n-donor-acceptor systems at equilibrium Tetrahedron Letters, 6 (30). pp. 2607-2609. ISSN 0040-4039

Annamalai, A. ; Singh, Surjit (1962) Determination of force fields for formaldehyde, acetaldehyde and acetone by the CNDO/force method Journal of Molecular Structure: Theochem, 87 (2). pp. 169-180. ISSN 0166-1280