Publications

Fast filter by year:

More filters

Results: 762

Miquel Duran, Miquel Solà, Emili Besalú
Introduction
Journal of Molecular Structure: THEOCHEM, 2005, 727, XIII
DOI: 10.1016/j.theochem.2005.05.012

Gernot Frenking, Miquel Solà, Sergei F. Vyboishchikov
Chemical bonding in transition metal carbene complexes
Journal of Organometallic Chemistry, 2005, 690, 6178-6204
DOI: 10.1016/j.jorganchem.2005.08.054

Jordi Poater, Mariona Sodupe, Joan Bertran, Miquel Solà
Hydrogen bonding and aromaticity in the guaninecytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
Molecular Physics, 2005, 103, 163-173
DOI: 10.1080/00268920512331316238

David Hugas, Sílvia Simon, Miquel Duran
MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis
Struct Chem, 2005, 16, 257-263
DOI: 10.1007/s11224-005-4456-7
Keywords: Ab initio theory, Chemical bonding, Computational chemistry

Miquel Torrent-Sucarrat, Josep M. Luis, Bernard Kirtman
Variational calculation of vibrational linear and nonlinear optical properties
The Journal of Chemical Physics, 2005, 122, 204108-
DOI: 10.1063/1.1909031
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

David Hugas, Sílvia Simon, Miquel Duran
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
Chem. Phys. Lett., 2004, 386, 373-376
10.1016/j.cplett.2004.01.083
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Jordi Poater, Miquel Duran, Miquel Solà
Analysis of electronic delocalization in buckminsterfullerene (C60)
Int. J. Quantum Chem., 2004, 98, 361-366
DOI: 10.1002/qua.20071

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
The hardness profile as a tool to detect spurious stationary points in the potential energy surface
J. Chem. Phys., 2004, 120, 10914
DOI: 10.1063/1.1742793

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2004, 120, 6346
DOI: 10.1063/1.1667465

G. Theodoor de Jong, Miquel Solà, Lucas Visscher, F. Matthias Bickelhaupt
Ab initio benchmark study for the oxidative addition of CH[sub 4] to Pd: Importance of basis-set flexibility and polarization
J. Chem. Phys., 2004, 121, 9982
DOI: 10.1063/1.1792151

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


  

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):