Displacement of halogen of 2-halogeno-substituted benzonitriles with carbanions. Preparation of (2-cyanoaryl)arylacetonitrilesSOMMER, M. B; BEGTRUP, M; BOÊGESOÊ, K. P et al.Journal of organic chemistry. 1990, Vol 55, Num 16, pp 4817-4821, issn 0022-3263, 5 p.Article

AM1 studies on the gas-phase pyrolysis of phenyl acetateIKCHOON LEE; CHAN KYUNG KIM; BON-SU LEE et al.Journal of chemical research. Synopses (Print). 1990, Num 2, pp 42-43, issn 0308-2342, 2 p.Article

Estimation of △H°_f of nitro derivates of benzene and toluene using AM1 and DSCDONG- RONG HWANG; TAMURA, M; YOSHIDA, T et al.Journal of energetic materials. 1990, Vol 8, Num 1-2, pp 85-98, issn 0737-0652, 14 p.Article

N₊ values for alpha nucleophiles correlate with IP(g)valuesFOUNTAIN, K. R; SALMON, J. K.Tetrahedron letters. 1988, Vol 29, Num 45, pp 5715-5718, issn 0040-4039Article

Theoretical studies of aza analogues of platonic hydrocarbons. III, Dodecahedrane and its aza derivativesALKORTA, I; ELGUERO, J; ROZAS, I et al.Journal of molecular structure. Theochem. 1991, Vol 228, pp 47-60, issn 0166-1280Article

Anomeric effect on kinetic acidity : examples for the oxygen atom of ethers to accelerate abstraction of an α-hydrogen atomSAKAKIBARA, T; ITO, S; IKEGAWA, H et al.Tetrahedron letters. 1993, Vol 34, Num 21, pp 3429-3432, issn 0040-4039Article

Theoretical studies on cytochrome P-450 mediated hydroxylation : a predictive model for hydrogen atom abstractionsKORZEKWA, K. R; JONES, J. P; GILLETTE, J. R et al.Journal of the American Chemical Society. 1990, Vol 112, Num 19, pp 7042-7046, issn 0002-7863Article

Dramatic steric distortions and electronic demands in 1,3,5-tris(dialkylamino)-2,4,6-trinitribenzene: study of a severely warped benzeneCHANCE, J. M; KAHR, B; BUDA, A. B et al.Journal of the American Chemical Society. 1989, Vol 111, Num 15, pp 5940-5944, issn 0002-7863, 5 p.Article

Possible C₂₀ isomers containing 4/6 rings. An AMI investigation of the stability of three 4/6 cages and of their hydrogenated analoguesSILAGHI-DUMITRESCU, I; HAIDUC, I.Fullerene science and technology. 1999, Vol 7, Num 1, pp 17-24, issn 1064-122XArticle

Theoretical analysis of acetyltriazene and the mechanistic implications of its reaction with acidOZMENT, J. L; SCHMIEDEKAMP, A. M; SCHULTZ-MERKEL, L. A et al.Journal of the American Chemical Society. 1991, Vol 113, Num 2, pp 397-405, issn 0002-7863, 9 p.Article

Single-electron transfer in deacylation of ethyl dinitrobenzoatesBACALOGLU, R; BLASKO, A; BUNTON, C. A et al.Journal of the American Chemical Society. 1990, Vol 112, Num 25, pp 9336-9344, issn 0002-7863, 9 p.Article

Theoretical studies on the alkaline hydrolysis of N-methylcarbamatesKATAGI, T.Journal of computational chemistry. 1990, Vol 11, Num 4, pp 524-530, issn 0192-8651, 7 p.Article

AM1 molecular orbital studies of the structures, conformations, protonation energies, and electronic properties of triazine dihydrofolate reductase inhibitorsWELSH, W. J.Journal of computational chemistry. 1990, Vol 11, Num 5, pp 644-653, issn 0192-8651, 10 p.Article

An AM1 study of the effects of intermolecular interactions on hyperpolarizability of p-nitroanilinesYASUKAWA, T; KIMURA, T; UDA, M et al.Chemical physics letters. 1990, Vol 169, Num 3, pp 259-262, issn 0009-2614, 4 p.Article

On the use of AM1 and MNDO wave functions to compute accurate electrostatic chargesOROZCO, M; LUQUE, F. J.Journal of computational chemistry. 1990, Vol 11, Num 8, pp 909-923, issn 0192-8651, 15 p.Article

Reliability of the AM1 wavefunction to compute molecular electrostatic potentialsLUQUE, F. J; OROZCO, M.Chemical physics letters. 1990, Vol 168, Num 3-4, pp 269-275, issn 0009-2614, 7 p.Article

Energetics of excess electron transfer in DNAVOITYUK, Alexander A; MICHEL-BEYERLE, Maria-Elisabeth; RÖSCH, Notker et al.Chemical physics letters. 2001, Vol 342, Num 1-2, pp 231-238, issn 0009-2614Article

On the relation between conformational changes and electronic structure defects in polypyrroleBREZA, M; LAURINC, V.Macromolecular theory and simulations. 1996, Vol 5, Num 1, pp 107-120, issn 1022-1344Article

Conformational searching methods for small molecules. I: Study of the SYBYL SEARCH methodGHOSE, A. K; KOWALCZYK, P. J; PETERSON, M. L et al.Journal of computational chemistry. 1993, Vol 14, Num 9, pp 1050-1065, issn 0192-8651Article

C-H...O=C and C-H...H-C interactions in the side chains of 2-isopropylbenzaldehyde. A negative ⁵J(CHO,CH(CH₃)₂)SCHAEFER, T; COX, K. J.Canadian journal of chemistry (Print). 1991, Vol 69, Num 6, pp 919-926, issn 0008-4042Article

Complex formation between sensitizing dyes and stabilizers: A possible contributing factor in supersensitizationSAHYUN, M. R. V.The Journal of imaging science and technology. 2000, Vol 44, Num 3, pp 229-234, issn 1062-3701Article

Stone-Wales rearrangement as the double olefin-carbene 1,2-CC bond shift. Denied role of triplet biradicalsOSAWA, E; SLANINA, Z; HONDA, K et al.Fullerene science and technology. 1998, Vol 6, Num 2, pp 259-270, issn 1064-122XArticle

Structures and stabilities of hydrofullerenes. Completion of a tetrahedral fused quadruple crown structure and a double crown structure at C₆₀H₃₆CLARE, B. W; KEPERT, D. L.Journal of molecular structure. Theochem. 1994, Vol 304, Num 3, pp 181-189, issn 0166-1280Article

The electrostatic potential in the semiempirical molecular orbital approximationCUMMINS, P. L; GREADY, J. E.Chemical physics letters. 1994, Vol 225, Num 1-3, pp 11-17, issn 0009-2614Article

Molecular orbital study of the ring expansion of cyclobutylidenylcarbene to cyclopentyne : thermal formation of a lumomerGILBERT, J. C; KIRSCHNER, S.Tetrahedron letters. 1993, Vol 34, Num 4, pp 599-602, issn 0040-4039Article