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Results: 1461

Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis
Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD
Journal of Molecular Structure: THEOCHEM, 2003, 633, 113-122
DOI: 10.1016/S0166-1280(03)00266-5
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Pedro Salvador, Joseph E. Curtis, Douglas J. Tobias, Pavel Jungwirth
Polarizability of the nitrate anion and its solvation at the air/water interface
Phys. Chem. Chem. Phys., 2003, 5, 3752-3757
DOI: 10.1039/b304537d

Patrick Bultinck, Ramon Carbó-Dorca, Wilfried Langenaeker
Negative Fukui functions: New insights based on electronegativity equalization
The Journal of Chemical Physics, 2003, 118, 4349-4356
DOI: 10.1063/1.1542875
Keywords: Molecular similarity

Lluís Blancafort, Paolo Celani, Michael J. Bearpark, Michael A. Robb
A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2003, 110, 92-99
DOI: 10.1007/s00214-003-0459-x

Emili Besalú, Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
Molecular Quantum Similarity and the Fundamentals of QSAR
Acc. Chem. Res., 2002, 35, 289-295
DOI: 10.1021/ar010048x

Patrick Bultinck, Ramon Carbó-Dorca
Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
Chemical Physics Letters, 2002, 364, 357-362
DOI: 10.1016/S0009-2614(02)01398-2
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces
Int. J. Quantum Chem., 2002, 88, 167-182
DOI: 10.1002/qua.10081

Lluís Amat, Ramon Carbó-Dorca
Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
Int. J. Quantum Chem., 2002, 87, 59-67
DOI: 10.1002/qua.10068
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets
J. Chem. Inf. Comput. Sci., 2002, 42, 1185-1193
DOI: 10.1021/ci0202842
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems
J. Chem. Inf. Comput. Sci., 2002, 42, 317-325
DOI: 10.1021/ci0103370
Keywords: Molecular similarity

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