Publications

Fast filter by year:

More filters

Results: 1053

Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings
The hardness kernel as the basis for global and local reactivity indices
J. Comput. Chem., 2008, 29, 1064-1072
DOI: 10.1002/jcc.20866

Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
On the performance of some aromaticity indices: A critical assessment using a test set
J. Comput. Chem., 2008, 29, 1543-1554
DOI: 10.1002/jcc.20914

Marcel Swart, F. Matthias Bickelhaupt
QUILD: QUantum-regions interconnected by local descriptions
J. Comput. Chem., 2008, 29, 724-734
DOI: 10.1002/jcc.20834

J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Coordination and Haptotropic Migration of Cr(CO)
J. Phys. Chem. A, 2008, 112, 1202-1213
DOI: 10.1021/jp077553h

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Analysis of Huckels [4
J. Phys. Chem. A, 2008, 112, 13231-13238
DOI: 10.1021/jp803745f

Verónica Leyva, Inés Corral, Thomas Schmierer, Björn Heinz, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Peter Gilch, Leticia González
Electronic States ofo -Nitrobenzaldehyde: A Combined Experimental and Theoretical Study
J. Phys. Chem. A, 2008, 112, 5046-5053
DOI: 10.1021/jp711949j

Mireia Güell, Josep M. Luis, Miquel Solà, Marcel Swart
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
J. Phys. Chem. A, 2008, 112, 6384-6391
DOI: 10.1021/jp803441m

J. Oscar C. Jiménez-Halla, Juvencio Robles, Miquel Solà
Coordination and Haptotropic Migration of Cr(CO)
J. Phys. Chem. A, 2008, 112, 7310-7310
DOI: 10.1021/jp805507t

Martín Félix, Alexander A. Voityuk
Parameters For Excess Electron Transfer in DNA. Estimation Using Unoccupied Kohn−Sham Orbitals and TD DFT
J. Phys. Chem. A, 2008, 112, 9043-9049
DOI: 10.1021/jp803636x

Alexandra T. P. Carvalho, Marcel Swart, Joost N. P. van Stralen, Pedro A. Fernandes, Maria J. Ramos, F. Matthias Bickelhaupt
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
J. Phys. Chem. B, 2008, 112, 2511-2523
DOI: 10.1021/jp7104665

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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106


  

Author search (ex: matit, swart, …)

Search on publication title:

DOI:

Newer than (year included):

Older than (year included):