Publications

Fast filter by year:

More filters

Results: 1412

Shudan Bian, Amy M. Scott, Yang Cao, Yong Liang, Sílvia Osuna, K. N. Houk, Adam B. Braunschweig
Covalently Patterned Graphene Surfaces by a Force-Accelerated Diels–Alder Reaction
J. Am. Chem. Soc., 2013, 135, 9240-9243
DOI: 10.1021/ja4042077

Emili Besalú
From Periodic Properties to a Periodic Table Arrangement
J. Chem. Educ., 2013, 90, 1009-1013
DOI: 10.1021/ed3004534

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

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


  

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):