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NBO Applications, 2004 Alvarez-Rua, C, Garcia-Granda, S, Goswani, S, et al. Multiple hydrogen bonds and tautomerism in naphthyridine derivatives New J Chem, 28 (6): 700-707 2004 Antol, I, Glasovac, Z, Eckert-Maksic, M Ab initio MO and DFT study of syn-sesquinorbornatrienyl dication and its isoelectronic boron analogue New J Chem, 28 (7): 880-886 2004 Aydeniz, Y, Oguz, F, Yaman, A, et al. Barriers to internal rotation around the C-N bond in 3-(o-aryl)-5-methyl-rhodanines using NMR spectroscopy and computational studies. Electron density topological analysis of the transition states Org Biomol Chem, 2 (17): 2426-2436 2004 Berridge, R, Serebryakov, IM, Skabara, PJ, et al. A new series of pi-extended tetrathiafulvalene derivatives incorporating fused furanodithiino and thienodithiino units: a joint experimental and theoretical study J Mater Chem, 14 (18): 2822-2830 2004 Bhat, KL, Brendley, WH, Bock, CW Thermodynamics and kinetics of MTBE degradation: A density functional theory study Soil Sediment Contam, 13 (3): 267-281 2004 Bravo-Zhivotovskii, D, Peleg-Vasserman, H, Kosa, M, et al. The direct synthesis of a silene-organometallic complex Angew Chem-Int Edit, 43 (6): 745-748 2004 Burck, S, Gudat, D, Nieger, M Diphosphanes with polarized and highly reactive P-P bonds Angew Chem-Int Edit, 43 (36): 4801-4804 2004 Cantat, T, Mezailles, N, Ricard, L, et al. A bis(thiophosphinoyl)methanediide palladium complex: Coordinated dianion or nucleophilic carbene complex? Angew Chem-Int Edit, 43 (46): 6382-6385 2004 Chaplin, AB, Harrison, JA, Nielson, AJ, et al. A case for linear agostic interactions: Identification by DFT calculation in a complex of Ta containing a uniquely caged triphenylmethyl C-H hydrogen Dalton Trans, (17): 2643-2648 2004 Chocholousova, J, Spirko, V, Hobza, P First local minimum of the formic acid dimer exhibits simultaneously red-shifted O-H center dot center dot center dot O and improper blue-shifted C-H center dot center dot center dot O hydrogen bonds Phys Chem Chem Phys, 6 (1): 37-41 2004 Corral, I, Mo, O, Yanez, M Li+ vs Cu+ association to toluene, phenylsilane and phenylgermane. Conventional vs non-conventional n-complexes Eur J Mass Spectrom, 10 (6): 921-929 2004 Del Rio, A, Hayes, JM, Stein, M, et al. Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4- halogeno-phenyl)-1-ethylamine derivatives Chirality, 16 S1-S11 2004 Filippou, AC, Weidemann, N, Schnakenburg, G, et al. Tungsten-lead triple bonds: Syntheses, structures, and coordination chemistry of the plumbylidyne complexes trans- X(PMe3)(4)W Pb(2,6-Trip(2)C(6)H(3)) Angew Chem-Int Edit, 43 (47): 6512-6516 2004 Fleischer, H, Glang, S, Schollmeyer, D, et al. Experimental investigations and ab initio studies of selenium(II) dialkanethiolates, Se (SR)(2) Dalton Trans, (21): 3765-3771 2004 Freund, AS, Calichman, M, Allen, CW The reactions of hexafluorocyclotriphosphazene with sodium phenoxide Z Anorg Allg Chem, 630 (12): 2059-2062 2004 Giesbrecht, GR, Gordon, JC Lanthanide alkylidene and imido complexes Dalton Trans, (16): 2387-2393 2004 Goossen, LJ, Koley, D, Hermann, H, et al. The mechanism of the oxidative addition of aryl halides to Pd-catalysts: a DFT investigation Chem Commun, (19): 2141-2143 2004 Graham, DC, Yates, BF Increased stability of NO and NS heterocyclic carbenes? Aust J Chem, 57 (4): 359-364 2004 Hagermann, H, Dulak, M, Wesolowski, TA, et al. Comparative infrared, Raman, and natural-bond-orbital analyses of King's sultam Helv Chim Acta, 87 (7): 1748-1766 2004 Hayashi, M, Abas, RA, Seetharaman, S Effect of crystallinity on thermal diffusivities of mould fluxes for the continuous casting of steels ISIJ Int, 44 (4): 691-697 2004 Hrobarik, P, Zahradnik, P, Fabian, WMF Computational design of benzothiazole-derived push-pull dyes with high molecular quadratic hyperpolarizabilities Phys Chem Chem Phys, 6 (3): 495-502 2004 Hu, JM, Li, Y, Li, JQ, et al. A density functional study on the geometries of compounds Fe(HCN)(n)(+)(n=1 similar to 6) Chin J Struct Chem, 23 (12): 1346-1355 2004 Li, H, Balaya, P, Maier, J Li-storage via heterogeneous reaction in selected binary metal fluorides and oxides J Electrochem Soc, 151 (11): A1878-A1885 2004 Li, Y, Hu, JM, Ding, KN, et al. A density functional theory study of SO2 adsorption on the Ni(100) surface Chin J Struct Chem, 23 (10): 1195-1200 2004 Lill, SNO, Diner, P, Pettersen, D, et al. Development of chiral catalysts for stereoselective synthesis by deprotonations - Experimentation in interplay with computational chemistry Journal, 47 1-22 2004 Matos, MAR, Monte, MJS, Sousa, CCS, et al. Thermodynamic study of sesamol, piperonyl alcohol, piperonylic acid and homopiperonylic acid: a combined experimental and theoretical investigation Org Biomol Chem, 2 (6): 908-914 2004 Mawhinney, RC, Muchall, HM, Peslherbe, GH The electronic structure of nitrilimines revisited Chem Commun, (16): 1862-1863 2004 Michalska, D, Wysokinski, R Molecular structure and bonding in platinum-picoline anticancer complex: Density functional study Collect Czech Chem Commun, 69 (1): 63-72 2004 Mo, YR, Wu, W, Song, LC, et al. The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory Angew Chem-Int Edit, 43 (15): 1986-1990 2004 Muller, T, Juhasz, M, Reed, CA The X-ray structure of a vinyl cation Angew Chem-Int Edit, 43 (12): 1543-1546 2004 Munro, OQ, Pearson, N Hydrogen bonding and crystal packing favor a nonplanar Co(III) porphyrin conformation and unusually weak axial ligation in Co(TPP)(benzylamine)(2) (SCN). A crystallographic and density functional theory investigation J Porphyr Phthalocyanines, 8 (8): 1067-1079 2004 Munro, OQ, Strydom, SD, Grimmer, CD Complementary hydrogen bonding in a new tridentate Schiff base ligand: X-ray, DFT and solution NMR studies New J Chem, 28 (1): 34-42 2004 Murakami, M, Hasegawa, M Synthesis and thermal ring opening of trans-3,4-disilylcyclobutene Angew Chem-Int Edit, 43 (37): 4874-4876 2004 Nachtigallova, D, Nachtigall, P, Bludsky, O Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5 Phys Chem Chem Phys, 6 (24): 5580-5587 2004 Nemukhin, AV, Grigorenko, BL, Topol, IA, et al. QM/MM modeling of the glutathione-hydroxymethyl radical reaction in watery Phys Chem Chem Phys, 6 (5): 1031-1038 2004 Nirmala, V, Kolandaivel, P Structures, energies and electronic properties of interaction of hydrogen halides with pentamer water cluster Z Phys Chemie-Int J Res Phys Chem Chem Phys, 218 (3): 327-339 2004 Oba, M, Koguchi, S, Nishiyama, K, et al. Origin of diastereoselection in the hydrosilylation of chiral N-acyliminium intermediates derived from pyroglutamic acid Angew Chem-Int Edit, 43 (18): 2412-2415 2004 Oh, HK, Kim, IK, Sung, DD, et al. Kinetics and mechanism of benzylamine additions to ethyl alpha-acetyl-beta- phenylacrylates in acetonitrile Org Biomol Chem, 2 (8): 1213-1216 2004 Oh, HK, Oh, JY, Sung, DD, et al. Kinetics and mechanism of the aminolysis of S-aryl O-ethyl dithiocarbonates in acetonitrile Collect Czech Chem Commun, 69 (12): 2174-2182 2004 Rinaldo, D, Field, MJ A density functional theory study of the iron-binding site of human serum transferrin Aust J Chem, 57 (12): 1219-1222 2004 Saloni, J, Roszak, S, Hilpert, K, et al. Quantum chemical studies of neutral, and ionized DyX, DyX2, and DyX3 species (X = F, Cl, Br, I) and the implications for the mass spectra of gaseous DyX3 Eur J Inorg Chem, (6): 1212-1218 2004 Shyichuk, A, Melnyk, D, Cysewski, P Weakened bonds in polymer degradation intermediates as probable sites of macromolecular scission Polimery, 49 (6): 449-452 2004 Speranza, M Chiral clusters in the gas phase Journal, 39 147-281 2004 Straub, BF Gold(I) or gold(III) as active species in AuCl3-catalyzed cyclization/cycloaddition reactions? A DFT study Chem Commun, (15): 1726-1728 2004 Suthanthiraraj, SA, Premchand, YD Molecular structural analysis of 55mol% CuI-45mol% Ag2MoO4 solid electrolyte using XPS and laser Raman techniques Ionics, 10 (3-4): 254-257 2004 Tsipis, CA Adventures of quantum chemistry in the realm of inorganic chemistry Comments Inorganic Chem, 25 (1-2): 19-74 2004 Wang, HJ, Zou, JW, Yu, QS A quantum chemical study on charge-transfer complexes of azoalkane with halogens Chin J Struct Chem, 23 (7): 829-834 2004 Watanabe, T, Hashimoto, H, Tobita, H Hydrido(hydrosilylene)tungsten complexes with strong interactions between the silylene and hydrido ligands Angew Chem-Int Edit, 43 (2): 218-221 2004 Wild, DA, Lenzer, T Ab initio study of the fluoride-ammonia clusters: F--(NH3)(n), n=1-3 Phys Chem Chem Phys, 6 (22): 5122-5132 2004 Xu, J, Rosenau, T, Renfrew, AHM, et al. Modification of cellulose with N-(2-chloroethyl)diethylamine hydrochloride: mechanism of improved dyeability with 5chloro-2,4-difluoropyrimidinyl dyes Color Technol, 120 (6): 316-319 2004 Zeng, K, Zhang, JL, Cao, ZX, et al. Theoretical study on the structure and bonding of M+C6H6 complexes Chin J Struct Chem, 23 (9): 1051-1055 2004 Zhang, SG, Yang, P Quantum chemistry study of the structures and properties for cytosine-BH3 complexes Chin J Struct Chem, 23 (6): 681-686 2004 Zhao, YY, Zhou, LX Theoretical study on the interaction between metal cations and dimethyl phosphate anion Chin J Struct Chem, 23 (5): 540-546 2004 Zheng, GL, Ma, JF, Su, ZM, et al. A mixed-valence tin-oxygen cluster containing six peripheral ferrocene units Angew Chem-Int Edit, 43 (18): 2409-2411 2004 Zierkiewicz, W, Hobza, P The dihydrogen bond in X3C-H center dot center dot center dot H-M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study Phys Chem Chem Phys, 6 (23): 5288-5296 2004 Exner, O, Bohm, S Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group J Comput Chem, 25 (16): 1979-1986 Dec 2004 Feng, Y, Zhao, SW, Liu, L, et al.
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