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Results: 1751

Alexandra T. P. Carvalho, Ana F. S. Teixeira, Maria J. Ramos
Parameters for molecular dynamics simulations of iron-sulfur proteins
J. Comput. Chem., 2013, 34, 1540-1548
DOI: 10.1002/jcc.23287

Ireneusz W. Bulik, Robert Zaleśny, Wojciech Bartkowiak, Josep M. Luis, Bernard Kirtman, Gustavo E. Scuseria, Aggelos Avramopoulos, Heribert Reis, Manthos G. Papadopoulos
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities
J. Comput. Chem., 2013, 34, 1775-1784
DOI: 10.1002/jcc.23316

Ramon Carbó-Dorca
Notes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces
J. Comput. Chem., 2013, 34, 766-779
DOI: 10.1002/jcc.23198

Ramon Carbó-Dorca
Enfolded conformational spaces: definition of the chemical quantum mechanical multiverse under Born–Oppenheimer approximation
J. Math. Chem., 2013, 51, 1092-1098
DOI: 10.1007/s10910-012-0136-1

Ramon Carbó-Dorca
Variational principle, Hohenberg–Kohn theorem, and density function origin shifts
J. Math. Chem., 2013, 51, 1397-1409
DOI: 10.1007/s10910-013-0154-7

Ramon Carbó-Dorca
Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment
J. Math. Chem., 2013, 51, 1569-1583
DOI: 10.1007/s10910-013-0165-4

Ramon Carbó-Dorca
On density function coordinate matrix
J. Math. Chem., 2013, 51, 1681-1683
DOI: 10.1007/s10910-013-0186-z

Emili Besalú, Ramon Carbó-Dorca
Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
J. Math. Chem., 2013, 51, 1772-1783
DOI: 10.1007/s10910-013-0180-5

Ramon Carbó-Dorca
Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications
J. Math. Chem., 2013, 51, 289-296
DOI: 10.1007/s10910-012-0083-x

Ramon Carbó-Dorca
Collective Euclidian distances and quantum similarity
J. Math. Chem., 2013, 51, 338-353
DOI: 10.1007/s10910-012-0086-7

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