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NBO Applications, 2002 Gribanova TN, Minyaev RM, Getmanskii IV Ab initio study of bimolecular complexes of hydrogen fluoride with hydrides XH4 (X = C, Si, Ge) RUSS J INORG CHEM+ 47 (11): 1701-1708 NOV 2002 Kaupp M, Asher J, Arbuznikov A, et al. Understanding the unusual g-values and the spin density distribution of hydrogen atoms trapped in silasesquioxanes PHYS CHEM CHEM PHYS 4 (22): 5458-5466 NOV 15 2002 Menegon G, Shimizu K, Farah JPS, et al. Parameterization of the electronegativity equalization method based on the charge model 1 PHYS CHEM CHEM PHYS 4 (24): 5933-5936 2002 Calhorda MJ, Goncalves IS, Goodfellow BJ, et al. Exocyclic coordination of the eta(3)-fluorenyl, eta(3)-cyclopenta[def]phenanthrenyl and eta(3)-8,9-dihydrocyclopenta[def]phenanthrenyl anions: X-ray crystal structures, NMR fluxionality and theoretical studies NEW J CHEM 26 (11): 1552-1558 NOV 2002 Chen W, Lam YL, Wong MW, et al. Gaucheltrans equilibria of 2,2 '-bi-1,3-dioxolanyl, 2,2 '-dimethyl-2,2 '-bi-1,3-dioxolanyl, 2,2 '-bi-1,3-dithiolanyl and 2,2'-dimethyl-2,2 '-bi-1,3-dithiolanyl in different media - theory and experiment NEW J CHEM 26 (11): 1686-1692 NOV 2002 Lee JH, Lee I, Kim CK, et al. Theoretical studies on hetero Diels-Alder reactions of sulfur diimides NEW J CHEM 26 (11): 1693-1697 NOV 2002 Olah GA, Prakash GKS, Rasul G Superelectrophilic protio methyl- and protio dimethylmethyleniminium dications J ORG CHEM 67 (24): 8547-8551 NOV 29 2002 Wheelock CE, Colvin ME, Uemura I, et al. Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors J MED CHEM 45 (25): 5576-5593 DEC 5 2002 Pfeiffer M, Murso A, Mahalakshmi L, et al. Experimental and computational study on a variety of structural motifs and coordination modes in aluminium complexes of di(2-pyridyl)amides and -phosphanides EUR J INORG CHEM (12): 3222-3234 DEC 2002 Malisch W, Hofmann M, Nieger M, et al. Synthesis, structural characterization and reactivity of the (ferriomethyl)silanols C5R5(OC)(2)Fe-CH2-SiMe (R ')OH (R= H, Me; R ' = Me, Ph) EUR J INORG CHEM (12): 3242-3252 DEC 2002 Marwaha A, Anand A, Kumar RS, et al. Reactions of 1,3-diazabuta-1,3-dienes with ketenes: How crucial are the steric factors/conformational preferences in influencing reaction pathways? ARKIVOC : 106-115 Part 7 2002 Sanz P, Yanez M, Mo O 1,8-Chalcogen-bridged naphthalenes. Strong carbon bases in the gas phase NEW J CHEM 26 (12): 1747-1752 2002 Gillon B, Mathoniere C, Ruiz E, et al. Spin densities in a ferromagnetic bimetallic chain compound: Polarized neutron diffraction and DFT calculations J AM CHEM SOC 124 (48): 14433-14441 DEC 4 2002 Pejov L A gradient-corrected density functional and MP2 study of phenol-ammonia and phenol-ammonia(+) hydrogen- bonded complexes CHEM PHYS 285 (2-3): 177-193 DEC 15 2002 McGuinness DS, Yates BF, Cavell KLJ Theoretical study of methyl-Pd-II N-heterocyclic silylene and germylene complexes: Comparisons to N-heterocyclic carbene reactivity ORGANOMETALLICS 21 (24): 5408-5414 NOV 25 2002 Ivanov SA, Nichiporuk RV, Mednikov EG, et al. First high-nuclearity thallium-palladium carbonyl phosphine cluster, [Tl2Pd12(CO)(9)(PEt3)(9)](2+), and its initial mistaken identity as the unknown Au2Pd12 analogue: structure-to-synthesis approach concerning its formation J CHEM SOC DALTON (22): 4116-4127 2002 Klein RA Electron density topological analysis of hydrogen bonding in glucopyranose and hydrated glucopyranose J AM CHEM SOC 124 (46): 13931-13937 NOV 20 2002 Temprado M, Roux MV, Jimenez P, et al. Experimental and computational thermochemistry of 2-and 3-thiophenecarboxylic acids J PHYS CHEM A 106 (46): 11173-11180 NOV 21 2002 Kaneti J, de Smet LCPM, Boom R, et al. Computational probes into the basis of silver ion chromatography. II. Silver(I)-olefin complexes J PHYS CHEM A 106 (46): 11197-11204 NOV 21 2002 Konuklar FA, Aviyente V, Lopez MFR Theoretical study on the alkaline and neutral hydrolysis of succinimide derivatives in deamidation reactions J PHYS CHEM A 106 (46): 11205-11214 NOV 21 2002 Akdag A, Carver CM, McKee ML, et al. Theoretical study of 9-beta-D-erythrofuranosyladenine and corresponding carbocyclic analogues. Evidence for a base-activated conformational lock J PHYS CHEM A 106 (46): 11254-11261 NOV 21 2002 Barich DH, Clawson JS, Stueber D, et al. Determination of C-13 chemical shift tensors in the presence of hydrogen bonding and N-14 quadrupolar coupling: p-aminosalicylic acid, isoniazid, and pyrazinamide J PHYS CHEM A 106 (46): 11375-11379 NOV 21 2002 Zhu WL, Liu T, Shen JH, et al. The interaction model between metal cation and tropylium: a quantum chemistry predication CHEM PHYS LETT 366 (3-4): 267-273 DEC 10 2002 Clark DL, Gordon JC, Hay PJ, et al. DFT study of tris(bis(trimethylsilyl)methyl)lanthanum and -samarium ORGANOMETALLICS 21 (23): 5000-5006 NOV 11 2002 Kaupp M, Kopf T, Murso A, et al. Trigonal prismatic structure of tris(butadiene)molybdenum and related complexes revisited: Diolefin or metallacyclopentene coordination? ORGANOMETALLICS 21 (23): 5021-5028 NOV 11 2002 Kimball DB, Weakley TJR, Herges R, et al. Deciphering the mechanistic dichotomy in the cyclization of 1-(2-ethynylphenyl)-3,3-dialkyltriazenes: Competition between pericyclic and pseudocoarctate pathways J AM CHEM SOC 124 (45): 13463-13473 NOV 13 2002 Veiros LF, da Piedade MEM On the transferability of Ir-I bond enthalpies between [Ir(mu-(SBu)-Bu-t)(I)(2)(CO)(2)](2) and trans-[Ir(X)(I)(2)(CO)(PPh3)(2)] (X = F, Cl, Br, I) complexes J ORGANOMET CHEM 662 (1-2): 105-111 NOV 15 2002 Hollingsworth CA, Seybold PG, Hadad CM Substituent effects on the electronic structure and pK(a) of benzoic acid INT J QUANTUM CHEM 90 (4-5): 1396-1403 NOV-DEC 2002 Mo O, Yanez M, Guillemin JC, et al. The gas-phase acidity of HCP, CH3CP, HCAs, and CH3CAs: An unexpected enhanced acidity of the methyl group CHEM-EUR J 8 (21): 4919-4924 NOV 4 2002 Dolgushin G, Nikitin P, Dyachkova S, et al. Cl-35 NQR Spectra of alkylsulfanylchloracetylenes. The nature of the Cl-C-sp bond ARKIVOC 2: 150-159 Part 9 2001 Topf C, Clark T, Heinemann FW, et al. Ambiphilicity: A characteristic reactivity principle of pi-bound phosphorus heterocycles ANGEW CHEM INT EDIT 41 (21): 4047-4052 2002 Wang ZX, Schleyer PYR Planar hypercoordinate carbons joined: Wheel-shaped molecules with C-C axles ANGEW CHEM INT EDIT 41 (21): 4082-4085 2002 Deya PM, Frontera A, Suner GA, et al. Internal rotation in squaramide and related compounds. A theoretical ab initio study THEOR CHEM ACC 108 (3): 157-167 SEP 2002 Lin CL, Chu SY Comparative study between carbonic and sulfurous acids for dissociation reaction J CHIN CHEM SOC-TAIP 49 (5): 777-781 OCT 2002 Cuevas G, Juaristi E Manifestation of stereoelectronic effects on the calculated carbon-hydrogen bond lengths and one bond (1)J(C-H) NMR coupling constants in cyclohexane, six-membered heterocycles, and cyclohexanone derivatives J AM CHEM SOC 124 (44): 13088-13096 NOV 6 2002 Grigorenko BL, Nemukhin AV, Topol IA, et al. Modeling of biomolecular systems with the quantum mechanical and molecular mechanical method based on the effective fragment potential technique: Proposal of flexible fragments J PHYS CHEM A 106 (44): 10663-10672 NOV 7 2002 Vorobyov I, Yappert MC, DuPre DB Energetic and topological analyses of cooperative sigma H- and pi H-bonding interactions J PHYS CHEM A 106 (44): 10691-10699 NOV 7 2002 Winget P, Thompson JA, Xidos JA, et al. Charge Model 3: A class IV charge model based on hybrid density functional theory with variable exchange J PHYS CHEM A 106 (44): 10707-10717 NOV 7 2002 Tobisch S The nature of the monomer insertion step in the allylnickel(II)-catalyzed 1,4-polymerization of 1,3-butadiene: sigma-allyl-insertion mechanism versus pi-allyl-insertion mechanism CHEM-EUR J 8 (20): 4756-4766 OCT 18 2002 Bharatam PV, Amita Negative hyperconjugative interactions in S-nitrosothiols: a theoretical study TETRAHEDRON LETT 43 (46): 8289-8291 NOV 11 2002 Csampai A, Simo M, Szlavik Z, et al. Preparative and theoretical study on chain length-dependence and substrate selectivity in the cycloalkylation of condensed [1,2,4]triazolo[4,3-b]pyridazine-6(5H)-one-3(2H)-thiones TETRAHEDRON 58 (44): 8963-8972 OCT 28 2002 Mundy CJ, Colvin ME, Quong AA Irradiated guanine: A Car-Parrinello molecular dynamics study of dehydrogenation in the presence of an OH radical J PHYS CHEM A 106 (43): 10063-10071 OCT 31 2002 Manard MJ, Bushnell JE, Bernstein SL, et al. Origin of bonding interactions in Cu-2(+)(H-2)(n) clusters: An experimental and theoretical investigation J PHYS CHEM A 106 (42): 10027-10032 OCT 24 2002 Mikami K, Aikawa K, Yusa Y, et al. Tropos or atropos? That is the question! SYNLETT (10): 1561-1578 OCT 2002 Vyater A, Wagner C, Merzweiler K, et al. Reactivity of platina-beta-diketones with 1,4-diazabuta-1,3-dienes: Synthesis and characterization of acylplatinum(II) complexes with RN=CMeCMe=NR and RN(H)CH=CHN(R)C(O)Me ligands ORGANOMETALLICS 21 (21): 4369-4376 OCT 14 2002 Sasanuma Y, Hayashi Y, Matoba H, et al. Conformational analysis of poly(propylene sulfide) MACROMOLECULES 35 (21): 8216-8226 OCT 8 2002 Lee HJ, Song JW, Choi YS, et al. A theoretical study of conformational properties of N-methyl azapeptide derivatives J AM CHEM SOC 124 (40): 11881-11893 OCT 9 2002 Wang ZX, Schleyer PV The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures J AM CHEM SOC 124 (40): 11979-11982 OCT 9 2002 Korzeniowska-Sobczuk A, Hug GL, Carmichael I, et al.
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