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    1. Yin, XL; Han, HM; Miyamoto, A
      Structure and adsorption properties of MoO3: insights from periodic density functional calculations

      JOURNAL OF MOLECULAR MODELING
    2. Ignaczak, A
      DFT calculations of the interaction of alkali ions with copper and silver

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    3. Sigurdsson, S; Stromberg, R
      Evaluation of several economical computational methods for geometry optimisation of phosphorus acid derivatives

      NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
    4. Deubel, DV; Sundermeyer, J; Frenking, G
      In search of catalytically active species in the surfactant-mediated biphasic alkene epoxidation with Mimoun-type complexes

      ORGANIC LETTERS
    5. Moss, RA; Zheng, FM; Krogh-Jespersen, K
      Rearrangement kinetics of spiropentylchlorocarbene, [3]triangulylchlorocarbene, and related species

      ORGANIC LETTERS
    6. Lu, X; Xu, X; Wang, NQ; Zhang, Q; Lin, MC
      Chemisorption and decomposition of thiophene and furan on the Si(100)-2 x 1 surface: A quantum chemical study

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. Sherer, EC; Bono, SJ; Shields, GC
      Further quantum mechanical evidence that difluorotoluene does not hydrogenbond

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P
      Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. Schmittel, M; Steffen, JP; Maywald, M; Engels, B; Helten, H; Musch, P
      Ring size effects in the C-2-C-6 biradical cyclisation of enyne-allenes and the relevance for neocarzinostatin

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    10. Boman, P; Eliasson, B; Grimm, RA; Staley, SW
      Bond shift and charge transfer dynamics in methylene- and dimethylsilyl-bridged dicyclooctatetraene dianions

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    11. Cross, W; Hawkes, GE; Kroemer, RT; Liedl, KR; Loerting, T; Nasser, R; Pritchard, RG; Steele, M; Watkinson, M; Whiting, A
      The structure, modelling and dynamics of hindered 5,6-diarylacenaphthenes

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    12. Alifantes, J; Lapis, AAM; Martins, JED; Costa, VEU
      On the mechanism of skeletal rearrangements in the acid catalysed acetylation of isodrin

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    13. Pawlas, J; Greenwood, J; Vedso, P; Liljefors, T; Jakobsen, P; Huusfeldt, PO; Begtrup, M
      Halogenation of pyrazoloquinolines and pyrazoloisoquinolines. Theoretical analysis of the regioreactivity and cross-coupling of 3-halogen derivatives

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    14. Andrews, PC; Armstrong, DR; Raston, CL; Roberts, BA; Skelton, BW; White, AH
      Alkali metal and magnesium enamides from metallation of the alkyl ligands [(2-Pyr)(SiMe3)CH2] and [6-Me-(2-Pyr)(SiMe3)CH2]: a solid state and ab initio study

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    15. De Angelis, F; Sgamellotti, A; Re, N
      A dynamical density functional study of CO insertion into the metal-alkyl bond in Ti(Cp)(2)(CH3)(2)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    16. Armstrong, DR; Clegg, W; Mulvey, RE; Rowlings, RB
      Synthesis and crystal structure of the new heteroleptic magnesium bis(amide) [{Mg[mu-N(H)Ph][N(SiMe3)(2)]center dot THF}(2)], and density functional MO calculations on model systems

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    17. Xia, J; Li, SA; Shi, YB; Yu, KB; Tang, WX
      Elucidation of the mechanism of carboxy ester cleavage promoted by a Cu(II) alkoxide complex of a tripodal ligand (N3OX)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    18. Hocquet, A
      Intramolecular hydrogen bonding in 2 '-deoxyribonucleosides: an AIM topological study of the electronic density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    19. Kohno, Y; Takahashi, O; Saito, K
      Theoretical study of initial decomposition process of NTO dimer

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    20. Lamarche, O; Platts, JA; Hersey, A
      Theoretical prediction of the polarity/polarizability parameter pi(H)(2)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    21. Paulsen, H; Grunsteudel, H; Meyer-Klaucke, W; Gerdan, M; Grunsteudel, HF; Chumakov, AI; Ruffer, R; Winkler, H; Toftlund, H; Trautwein, AX
      The spin-crossover complex [Fe(tpa)(NCS)(2)] - Investigated by synchrotron-radiation based spectroscopies

      EUROPEAN PHYSICAL JOURNAL B
    22. Deubel, DV; Sundermeyer, J; Frenking, G
      Olefin epoxidation with transition metal eta(2)-peroxo complexes: The control of reactivity

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    23. Schoeller, W; Rozhenko, AB
      On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    24. Castarlenas, R; Esteruelas, MA; Jean, Y; Lledos, A; Onate, E; Tomas, J
      Formation and stereochemistry of octahedral cationic hydride-azavinylideneosmium(IV) complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    25. Sander, W; Strehl, A; Winkler, M
      Photochemistry of bis(sulfonyl)diazomethanes

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    26. Cacace, F; de Petris, G; Rosi, M; Troiani, A
      Ionization of O-3 in excess N-2: A new route to N2O via intermediate N2O3+complexes

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    27. Benassi, R
      A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size

      THEORETICAL CHEMISTRY ACCOUNTS
    28. Wang, SF; Feng, JK; Sun, CC; Liu, P; Gao, Z; Kong, FA
      Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6)

      THEORETICAL CHEMISTRY ACCOUNTS
    29. Mandelbaum, D; Alikhani, ME
      Theoretical study of group 11 metal-silonyl complexes: M-SiO and M-(SiO)(2) (M = Cu, Ag, or Au)

      THEORETICAL CHEMISTRY ACCOUNTS
    30. Atzei, D; De Filippo, D; Rossi, A; Porcelli, M
      X-ray photoelectron spectra of Pd(II) and Pt(II) complexes with 1,3-thiazolidine-2-thione. A quantum mechanics study on the free ligand

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    31. Naumov, P; Anastasova, F
      Experimental and theoretical vibrational study of isatin, its 5-(NO2, F, Cl, Br, I, CH3) analogues and the isatinato anion

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    32. Kelterer, AM; Landgraf, S; Grampp, G
      Quantum mechanical investigation of the inner-sphere reorganization energyof cyclooctatetraene/cyclooctatetraene radical anion. Part I

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    33. Minaev, BF
      Spin effects in activation of hydrocarbons - The role of triplet states incatalysis

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    34. Lopez, N; Illas, F; Pacchioni, G
      Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    35. McGuinness, DS; Cavell, KJ; Yates, BF
      Unprecedented C-H bond oxidative addition of the imidazolium cation to Pt-0: a combined density functional analysis and experimental study

      CHEMICAL COMMUNICATIONS
    36. Cacace, F; de Petris, G; Rosi, M; Troiani, A
      S3O, a new sulfur oxide identified in the gas phase

      CHEMICAL COMMUNICATIONS
    37. Hayes, JM; Greer, JC; Mair, FS
      Amidolithium-mediated enolization: does proton transfer occur via a dimer intermediate with bridging carbonyls?

      NEW JOURNAL OF CHEMISTRY
    38. Keefer, LK; Flippen-Anderson, JL; George, C; Shanklin, AP; Dunams, TA; Christodoulou, D; Saavedra, JE; Sagan, ES; Bohle, DS
      Chemistry of the diazeniumdiolates - 1. Structural and spectral characteristics of the [N(O)NO](-) functional group

      NITRIC OXIDE-BIOLOGY AND CHEMISTRY
    39. Toyota, A; Shiota, M; Nagae, Y; Koseki, S
      Ab initio MCSCF study on eight pi-electron heterocyclic conjugated systems: Energy component analysis of the pseudo-Jahn-Teller distortion from planarity

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Abu-Hasanayn, F; Herkstroeter, WG
      Energy transfer to the low-energy triplet states of 1,3-dicarbonylazomethine dyes: The role of unique geometries and nonadiabatic behavior

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Shishkov, IF; Shlykov, S; Rousseau, B; Peng, ZH; Van Alsenoy, C; Geise, HJ; Kataeva, ON; Herrebout, WA; Van der Veken, B
      Gas-phase conformations of 3-buten-2-ol from density-functional theoretical results together with electron-diffraction and vibrational spectroscopic data

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Pye, CC; Rudolph, WW
      An ab initio and Raman investigation of sulfate ion hydration

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Tsuji, H; Toshimitsu, A; Tamao, K; Michl, J
      UV, MCD, and LD spectra of a conformationally constrained ortho-tetrasilane: Support for the avoided crossing model of conformational effects on excited states

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Sawunyama, P; Bailey, GW
      Quantum mechanical study of the competitive hydration between protonated quinazoline and Li+, Na+, and Ca2+ ions

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Miller, CE; Francisco, JS
      Proton affinity of peroxyacetyl nitrate (PBN)

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Kubicki, JD
      Self-consistent reaction field calculations of aqueous Al3+, Fe3+, and Si4+: Calculated aqueous-phase deprotonation energies correlated with experimental In(K-a) and pK(a)

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Wierzbicki, A; Salter, EA; Cioffi, EA; Stevens, ED
      Density functional theory and X-ray investigations of P- and M-hexamethylene triperoxide diamine and its dialdehyde derivative

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Dolgounitcheva, O; Zakrzewski, VG; Ortiz, JV
      Diffuse-bound and valence-bound anions of cytosine

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Meyer, M; Brandl, M; Suhnel, J
      Are guanine tetrads stabilized by bifurcated hydrogen bonds?

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. Cedeno, DL; Weitz, E; Berces, A
      Bonding interactions in olefin (C2X4, X = H, F, Cl, Br, I, CN) iron tetracarbonyl complexes: Role of the deformation energy in bonding and reactivity

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Stephens, PJ; Devlin, FJ; Cheeseman, JR; Frisch, MJ
      Calculation of optical rotation using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Deubel, DV
      Ethylene epoxidation with tungsten diperoxo complexes: Is relativity the origin of reactivity?

      JOURNAL OF PHYSICAL CHEMISTRY A
    53. Cedeno, DL; Weitz, E; Berces, A
      Bond energies and bonding interactions in Fe(CO)(5-n)(N-2)(n) (n=0-5) and Cr(CO)(6-n)(N-2)(n) (n=0-6) complexes: Density functional theory calculations and comparisons to experimental data

      JOURNAL OF PHYSICAL CHEMISTRY A
    54. Moreno, M; Douhal, A; Lluch, JM; Castano, O; Frutos, LM
      Ab initio based exploration of the potential energy surface for the doubleproton transfer in the first excited singlet electronic state of the 7-azaindole dimer

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. Rechtsteiner, GA; Felix, C; Ott, AK; Hampe, O; Van Duyne, RP; Jarrold, MF; Raghavachari, K
      Raman and fluorescence spectra of size-selected, matrix-isolated C-14 and C-18 neutral carbon clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    56. Sekusak, S; Sabljic, A
      Direct dynamic studies on tropospheric reactivity of fluorinated ethanes: Scope and limitations of the general reaction parameter method

      JOURNAL OF PHYSICAL CHEMISTRY A
    57. Khabashesku, VN; Kudin, KN; Margrave, JL
      Density functional theoretical studies of [2+2] cycloaddition of simple transient silenes and germenes to ethylene, formaldehyde, and thioformaldehyde, and vibrational analysis of spectra of reactants and cyclic products

      RUSSIAN CHEMICAL BULLETIN
    58. Chen, GJ; Cheng, YH
      An optimization method for large van der Waals system

      CHINESE SCIENCE BULLETIN
    59. Ro, S; Lee, HJ; Ahn, IA; Shin, DK; Lee, KB; Yoon, CJ; Choi, YS
      Torsion angle based design of peptidomimetics: A dipeptidic template adopting beta-I turn (Ac-Aib-AzGly-NH2)

      BIOORGANIC & MEDICINAL CHEMISTRY
    60. Perottoni, CA; da Jornada, JAH
      The carbon analogues of type-I silicon clathrates

      JOURNAL OF PHYSICS-CONDENSED MATTER
    61. Amedjkouh, M; Pettersen, D; Lill, SON; Davidsson, O; Ahlberg, P
      A novel mixed dimer of a norephedrine-derived chiral lithium amide and 2-lithium-1-methylimidazole, and catalytic enantioselective deprotonation of cyclohexene oxide

      CHEMISTRY-A EUROPEAN JOURNAL
    62. Notario, R; Castano, O; Andres, JL; Elguero, J; Maier, G; Hermann, C
      An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane

      CHEMISTRY-A EUROPEAN JOURNAL
    63. Bachler, V; Chaudhuri, P; Wieghardt, K
      The symmetry-broken formalism applied to the electronic structure of an iminosemiquinone copper(II) catalyst: A key to the qualitative understanding of its reactivity

      CHEMISTRY-A EUROPEAN JOURNAL
    64. Olivella, S; Lopez, N
      Thermal rearrangements of 2-vinylcyclopropylidene to cyclopentadiene and vinylallene: A theoretical investigation

      CHEMISTRY-A EUROPEAN JOURNAL
    65. Schlosser, M; Marzi, E; Cottet, F; Buker, HH; Nibbering, NMM
      The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data

      CHEMISTRY-A EUROPEAN JOURNAL
    66. Blockhuys, F; Hinchley, SL; Marakov, AY; Gatilov, YV; Zibarev, AV; Woollins, JD; Rankin, DWH
      Planar 1,3 lambda(4)delta(2),2,4-benzodithiadiazine and its nonplanar 5,6,7,8-tetrafluoro derivative: Gas-phase structures studied by electron diffraction and ab initio calculations

      CHEMISTRY-A EUROPEAN JOURNAL
    67. Steenken, S; Jovanovic, SV; Candeias, LP; Reynisson, J
      Is "Frank" DNA-strand breakage via the guanine radical thermodynamically and sterically possible?

      CHEMISTRY-A EUROPEAN JOURNAL
    68. Rissler, J; Hartmann, M; Marchand, CM; Grutzmacher, H; Frenking, G
      pi-donation and stabilizing effects of pnicogens in carbenium and silicenium ions: A theoretical study of [C(XH2)(3)](+) and [Si(XH2)(3)](+) (X = N, P, As, Sb, Bi)

      CHEMISTRY-A EUROPEAN JOURNAL
    69. Meyer, M; Schnurre, R; Reissbrodt, R; Trowitzsch-Kienast, W
      Computer-aided design of novel siderophores: Pyridinochelin

      ZEITSCHRIFT FUR NATURFORSCHUNG C-A JOURNAL OF BIOSCIENCES
    70. Brown, RC; Cramer, CJ; Roberts, JT
      An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface

      DIAMOND AND RELATED MATERIALS
    71. Ananikov, VP
      Ab initio study of the mechanisms of intermolecular and intramolecular [4+2] cycloaddition reactions of conjugated enynes

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    72. Soscun, H; Alvarado, Y; Hernandez, J; Hernandez, P; Atencio, R; Hinchliffe, A
      Experimental and theoretical determination of the dipole polarizability ofdibenzothiophene

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    73. Danihel, A; Bohm, S; Busova, T
      Acridin-9-yl isothiocyanate: Comparison of structural parameters from quantum-chemical calculations with corresponding X-ray data

      CHEMICAL PAPERS-CHEMICKE ZVESTI
    74. Locht, R; Leyh, B; Hoxha, A; Dehareng, D; Hottmann, K; Jochims, HW; Baumgartel, H
      About the photoionization of methyl chloride - A threshold photoelectron spectroscopic and photoionization mass spectrometric investigation

      CHEMICAL PHYSICS
    75. Arroyo, ST; Martin, JAS; Garcia, AH
      Study of the N-H center dot center dot center dot O=C proton transfer reaction in aqueous solution using classical free energy curves

      CHEMICAL PHYSICS
    76. Ivanova, G; Enchev, V
      Does tautomeric equilibrium exist in ortho-nitrosonaphthols?

      CHEMICAL PHYSICS
    77. Brown, DA; Deignan, JP; Fitzpatrick, NJ; Fitzpatrick, GM; Glass, WK
      Theoretical and experimental studies of hydride addition to iron carbonyl phosphine and phosphite complexes

      ORGANOMETALLICS
    78. Yoshikawa, A; Gordon, MS; Sidorkin, VF; Pestunovich, VA
      Proton affinities of the silatranes and their analogues

      ORGANOMETALLICS
    79. Antoniotti, P; Canepa, C; Maranzana, A; Operti, L; Rabezzana, R; Tonachini, G; Vaglio, GA
      Experimental and theoretical study of the formation of germanium-carbon ion species in gaseous germane/ethene mixtures

      ORGANOMETALLICS
    80. Barrio, P; Castarlenas, R; Esteruelas, MA; Lledos, A; Maseras, F; Onate, E; Tomas, J
      Reactions of a hexahydride-osmium complex with aromatic ketones: C-H activation versus C-F activation

      ORGANOMETALLICS
    81. Esteruelas, MA; Lledos, A; Martin, M; Maseras, F; Oses, R; Ruiz, N; Tomas, J
      Synthesis and characterization of mixed-phosphine osmium polyhydrides: Hydrogen delocalization in [OsH5P3](+) systems

      ORGANOMETALLICS
    82. Talarico, G; Busico, V; Budzelaar, PHM
      Olefin polymerization at aluminum? A theoretical study

      ORGANOMETALLICS
    83. Klimpel, MG; Anwander, R; Tafipolsky, M; Scherer, W
      Peralkylated ytterbium(II) aluminate complexes YbAl2R8. New insights into the nature of aluminate coordination

      ORGANOMETALLICS
    84. Lanza, G; Fragala, I; Marks, TJ
      Metal and ancillary ligand structural effects on ethylene insertion processes at cationic group 4 centers. A systematic, comparative quantum chemicalinvestigation at various ab initio levels

      ORGANOMETALLICS
    85. Urtel, H; Bikzhanova, GA; Grotjahn, DB; Hofmann, P
      Reversible carbon-carbon double bond cleavage of a ketene ligand at a single iridium(I) center: A theoretical study

      ORGANOMETALLICS
    86. Decker, SA; Cundari, TR
      DFT study of the ethylene hydroformylation catalytic cycle employing a HRh(PH3)(2)(CO) model catalyst

      ORGANOMETALLICS
    87. Morris, LJ; Downs, AJ; Greene, TM; McGrady, SG; Herrmann, WA; Sirsch, P; Scherer, W; Gropen, O
      Matrix photochemistry of methyltrioxorhenium(VII), CH3ReO3: Formation of the methylidene tautomer H2C=Re(O)(2)OH and its potential relevance to olefin metathesis

      ORGANOMETALLICS
    88. Feldgus, S; Landis, CR
      Origin of enantioreversal in the rhodium-catalyzed asymmetric hydrogenation of prochiral enamides and the effect of the alpha-substituent

      ORGANOMETALLICS
    89. Minaev, BF
      The role of triplet excited state of hydrocarbons in catalysis by transition-metal species

      BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
    90. Abrahao, O; Nascimento, PBD; Galembeck, SE
      Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    91. Kobayashi, K; Sano, Y; Nagase, S
      Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C-80 (n=0-3)

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    92. Umanskii, SY; Novoselov, KP; Minushev, AK; Siodmiak, M; Frenking, G; Korkin, AA
      Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    93. Umeda, H; Koseki, S; Nagashima, U; Schmidt, MW
      Parallelization of multireference perturbation calculations with GAMESS

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    94. Sherer, EC; Cramer, CJ
      Quantum chemical characterization of the cytosine: 2-aminopurine base pair

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    95. Meyer, M; Steinke, T; Brandl, M; Suhnel, J
      Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    96. Pinheiro, JC; Ferreira, MMC; Romero, OAS
      Antimalarial activity of dihydroartemisinin derivatives against P-falciparum resistant to mefloquine: a quantum chemical and multivariate study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    97. Jasien, PG; Weber, LL
      A CIS study of solvent effects on the electronic absorption spectrum of Reichardt's dye

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    98. Kuznetsov, ML; Dement'ev, AI; Zhornik, VV
      Ab initio study of structure, protonation and complex formation of novel pyrazolone-5 derivatives

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    99. Ponder, MS; Long, JA; Williams, LM; Hamilton, TP; Muccio, DD
      Structural studies on conformationally defined 6-s-trans UAB retinoids

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    100. Chen, YH; Close, D
      Model calculations of radiation induced damage in 1-methylthymine : 9-methyladenine

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM


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Documento generato il 25/10/20 alle ore 10:06:41