Publications

Fast filter by year:

More filters

Results: 777

Jordi Mestres, Miquel Duran, Miquel Solà
Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70 . An Insight into the Chemical Reactivity of C70 as Compared to C60
J. Phys. Chem., 1996, 100, 7449-7454
DOI: 10.1021/jp960312h

Maricel Torrent, Miquel Duran, Miquel Solà
An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions
Journal of Molecular Structure: THEOCHEM, 1996, 362, 163-173
DOI: 10.1016/0166-1280(95)04406-X

Xavier Fradera, Ll. Amat, Miquel Torrent-Sucarrat, J. Mestres, P. Constans, Emili Besalú, J. Martí, Sílvia Simon, M. Lobato, J. M. Oliva, Josep M. Luis, J.L. Andrés, Miquel Solà, Ramon Carbó-Dorca, Miquel Duran
Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations
Journal of Molecular Structure: THEOCHEM, 1996, 371, 171-183
DOI: 10.1016/S0166-1280(96)04637-4

Miquel Solà, Tom Ziegler
Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH3 (O)CCo(CO)3
Organometallics, 1996, 15, 2611-2618
DOI: 10.1021/om950881w

Sílvia Simon, Miquel Duran, J.J. Dannenberg
How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
The Journal of Chemical Physics, 1996, 105, 11024-11031
DOI: 10.1063/1.472902
Keywords: Ab initio theory, Chemical bonding, Method development

Miquel Solà, Jordi Mestres, Ramon Carbó, Miquel Duran
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventionalab initio and density functional methods
The Journal of Chemical Physics, 1996, 104, 636-647
DOI: 10.1063/1.470859
Keywords: Molecular similarity

Miquel Solà, Montserrat Ventura, Cristobal Segura, Miquel Duran
AM1 study of a substituent transfer by means of a Diels?Alder and retro-Diels?Alder tandem reaction
J. Chem. Soc., Perkin Trans. 2, 1995, 0, 605-608
DOI: 10.1039/p29950000605

F. Matthias Bickelhaupt, Miquel Solà, Paul von Raguí Schleyer
Theoretical investigation of the relative stabilities ofXSSX andX2SS isomers (X = F, Cl, H, and CH3)
J. Comput. Chem., 1995, 16, 465-477
DOI: 10.1002/jcc.540160410

Miquel Solà, Jordi Mestres, Miquel Duran
Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes
J. Phys. Chem., 1995, 99, 10752-10758
DOI: 10.1021/j100027a013

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy
The Journal of Chemical Physics, 1995, 102, 7573-7583
DOI: 10.1063/1.469089
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties

NextPrevious

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):