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Results: 1053

Aggelos Avramopoulos, Heribert Reis, Josep M. Luis, ManthosG. Papadopoulos
On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF
J. Comput. Chem., 2013, 34, 1446-1455
DOI: 10.1002/jcc.23280

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

Lei Fang, Peng Liu, Benjamin R. Sveinbjornsson, Sule Atahan-Evrenk, Koen Vandewal, Sílvia Osuna, Gonzalo Jiménez-Osés, Supriya Shrestha, Gaurav Giri, Peng Wei, Alberto Salleo, Alán Aspuru-Guzik, Robert H. Grubbs, K. N. Houk, Zhenan Bao
Confined organization of fullerene units along high polymer chains
J. Mater. Chem. C, 2013, 1, 5747-5755
DOI: 10.1039/c3tc31158a

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

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