Publications

Fast filter by year:

More filters

Results: 1265

Ramon Carbó-Dorca, L. Amat, Emili Besalú, X. Gironés, D. Robert
Quantum mechanical origin of QSAR: theory and applications
Journal of Molecular Structure: THEOCHEM, 2000, 504, 181-228
DOI: 10.1016/S0166-1280(00)00363-8

Josep Martí, Josep M. Luis, Miquel Duran
Theoretical study of the second-order vibrational Stark effect
Molecular Physics, 2000, 98, 513-520
DOI: 10.1080/00268970009483317
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

Benonít Champagne, Josep M. Luis, Miquel Duran, Jose Luis Andrés, Bernard Kirtman
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
The Journal of Chemical Physics, 2000, 112, 1011-1019
DOI: 10.1063/1.480651
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

K.D. Sen, Emili Besalú, Ramon Carbó-Dorca
A naive look on the Hohenberg–Kohn theorem
[], 1999, 25, 253-257
DOI: 10.1023/A:1019148903821

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Jaime Rubio
Another way to implement the Powell formula for updating Hessian matrices related to transition structures
[], 1999, 25, 85-92
DOI: 10.1023/A:1019168013391

Maricel Torrent, Miquel Duran, Miquel Solà
Weighing Different Mechanistic Proposals for the Dtz Reaction: A Density Functional Study
J. Am. Chem. Soc., 1999, 121, 1309-1316
DOI: 10.1021/ja981162m

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F[sup −], Cl[sup −], Br[sup −], Li[sup +], Na[sup +]) complexes
J. Chem. Phys., 1999, 110, 11806
DOI: 10.1063/1.479166

Pedro Salvador, Miquel Duran
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF[sub 3]⋯NH[sub 3] and C[sub 2]H[sub 4]⋯SO[sub 2] dimers
J. Chem. Phys., 1999, 111, 4460
DOI: 10.1063/1.479209

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I
J. Comput. Chem., 1999, 20, 1112-1129
DOI: 10.1021/jo982210o

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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127


  

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):