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Miquel Duran

Veröffentlichungen von Miquel Duran zu Lledos, Agusti. ->
weitere Veröffentlichungen von Miquel Duran:
Analytic energy second derivatives for open-shell two-configuration self-consistent-field wave functions: application to carbyne and silyne least-motion insertion reactions (1988)
Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes (1995)
Anion binding and pentacoordination in zinc(II) complexes (1991)
Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions (1994)
Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanisms (1992)
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd) (1994)
Analysis of solvent effects on the Menshutkin reaction (1991)
A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application (1997)
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF3(centered ellipsis)NH3 and C2H4(centered ellipsis)SO2 dimers (1999)
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions (2000)
Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles (1993)
The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C60 (2000)
Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties (2001)
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods (1996)
Analysis in terms of valence-bond structures of environmental effects on the electronic structure of moleculesA contribution from the “Grup de Química Quàmtica de l'Institut d'Estudis Catalans.” (1991)
Veröffentlichungen zu Lledos, Agusti.
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1
Lledos, Agusti. Ab initio Study of the coordination modes of tetrahydroborato ligands: the high-spin complex bis(phosphine)tris(tetrahydroborato)vanadium
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 30, No. 23 (1991), p. 4440-4445
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1991
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2
Ujaque, Gregori, Maseras, Feliu, ... A theoretical evaluation of steric and electronic effects on the structure of [OsO4 (NR3)] (NR3=bulky chiral alkaloid derivative) complexes
in: Theoretica chimica acta , ISSN 0040-5744, Vol. 94 (2. 1996), p. 67-73
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1996
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3
Ujaque, Gregori, Maseras, Febu, ... A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 94 (2. 1996), p. 67-73
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1996
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4
Jarid, Abdellah. Ab initio study of the coordination modes of tetrahydroborato ligands: structure of the tris(tetrahydroborato)titanium
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 32, No. 22 (1993), p. 4695-4699
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1993
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5
Volatron, Francois. Ab initio study of the coordination modes of tetrahydroborato ligands: what is the actual structure of the tris(tetrahydroborato)bis(trimethylphosphine) titanium complex
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 32, No. 6 (1993), p. 951-954
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1993
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6
Sola, Miquel. Anion binding and pentacoordination in zinc(II) complexes
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 30, No. 11 (1991), p. 2523-2527
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1991
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7
Maseras, Feliu. Molecular hydrogen complex vs dihydride in ML4 + H2 systems. Influence of the ML4 fragment geometry
In: Inorganic chemistry. - Washington, DC : American Chemical Society, ISSN 1520-510X, Vol. 28, No. 15 (1989), p. 2984-2988
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1989
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8
Maseras, Feliu. Intramolecular atom exchange between molecular hydrogen and hydride ligands in cis-[Fe(PR3)4H(H2)]+ complexes. An ab initio theoretical study
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 114, No. 8 (1992), p. 2922-2928
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1992
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9
Sola, Miquel. Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanisms
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 114, No. 3 (1992), p. 869-877
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1992
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10
Maseras, Feliu. Molecular hydrogen complexes with a hydride ligand. An ab initio study on the iron hydride, [Fe(PR3)4H(H2)]+, system
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 113, No. 8 (1991), p. 2879-2884
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1991
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11
Jean, Yves. Bond-stretch isomerism in transition-metal complexes
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 110, No. 14 (1988), p. 4506-4516
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1988
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12
Siria, Juan Carlos. Acid-catalyzed hydrogenation of olefins. A theoretical study of the hydrogen fluoride and H3O+ catalyzed hydrogenation of ethylene
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 109, No. 25 (1987), p. 7623-7629
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1987
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13
Carbonell, Emili. Catalysis of Friedel-Crafts reactions by electric fields
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 95, No. 1 (1991), p. 179-183
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1991
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14
Duran, Miquel., Andrés, José Luis., ... Influence of an external uniform electric field on harmonic vibrational frequencies. Analytic energy second derivatives for closed-shell restricted Hartree–Fock wave functions...
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 90, No. 1 (1989), p. 328-333
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1989
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15
Alemán, Carles., Maseras, Feliu., ... Analysis of solvent effect on SN2 reactions by different theoretical models
in: Journal of Physical Organic Chemistry, in: Journal of Physical Organic Chemistry . - Chichester : Wiley, ISSN 0894-3230, ZDB-ID 1475025-9 Vol. 2 (8. 1989), p. 611-622
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1989
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16
Solà, Miquel., Lledòs, Agustí., ... Analysis in terms of valence-bond structures of environmental effects on the electronic structure of moleculesA contribution from the “Grup de Química Quàmtica de l'Institut...
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 40 (4. 1991), p. 511-525
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1991
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17
Martí, Josep., Lledós, Agustí., ... Vibrational Stark effect: Theoretical determination through the semiempirical AM1 methodA contribution from the “Grup de Química Quántica de l'institut d'Estudis Catalans”
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 13 (7. 1992), p. 821-829
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1992
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18
Sola, Miquel., Balcells, Merce., ... Valence-bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 44 (5. 1992), p. 887-895
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1992
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19
Solà, Miquel, Lledós, Agustí, ... Proton transfer in the water dimer catalyzed by doubly charged cations (Zn+2, Be+2, and Mg+2)
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 81 (4/5. 1992), p. 303-318
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1992
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20
Jarid, Abdellah. Quantum Mechanical Hydrogen Exchange Coupling in [(C5H5)Ir(L)H3]+ Complexes (L = PH3, CO). A Combined ab Initio/Tunneling Dynamics Study
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 117, No. 3 (1995), p. 1069-1075
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1995