Publications

Fast filter by year:

More filters

Results: 1626

Eloy Ramos-Cordoba, Pedro Salvador, István Mayer
The atomic orbitals of the topological atom
J. Chem. Phys., 2013, 138, 214107
DOI: 10.1063/1.4807775

Sergi Ruiz-Barragan, Michael A. Robb, Lluís Blancafort
Conical Intersection Optimization Based on a Double NewtonRaphson Algorithm Using Composed Steps
J. Chem. Theory Comput., 2013, 9, 1433-1442
DOI: 10.1021/ct301059t

Robert Zaleśny, Robert W. Góra, Justyna Kozłowska, Josep M. Luis, Hans Ågren, Wojciech Bartkowiak
Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene
J. Chem. Theory Comput., 2013, 9, 3463-3472
DOI: 10.1021/ct400410m

Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, Heribert Reis, Josep M. Luis, Bernard Kirtman
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
J. Chem. Theory Comput., 2013, 9, 520-532
DOI: 10.1021/ct300805p

Aggelos Avramopoulos, Heribert Reis, Josep M. Luis, Manthos G. 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

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

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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163


  

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):