Publications

Fast filter by year:

More filters

Results: 1524

Mohit Chawla, Raffaele Credendino, Albert Poater, Romina Oliva, Luigi Cavallo
Structural Stability, Acidity, and Halide Selectivity of the Fluoride Riboswitch Recognition Site
J. Am. Chem. Soc., 2015, 137, 299-306
DOI: 10.1021/ja510549b

Safwan Aroua, Marc Garcia-Borràs, Marc Florian Bölter, Sílvia Osuna, Yoko Yamakoshi
Endohedral Metal-Induced Regioselective Formation of Bis-Prato Adduct of Y3 N@I -C80 and Gd3 N@I -C80
J. Am. Chem. Soc., 2015, 137, 58-61
DOI: 10.1021/ja511008z

Valerio D’Elia, Hailin Dong, Aaron J. Rossini, Cory M. Widdifield, Sai V. C. Vummaleti, Yury Minenkov, Albert Poater, Edy Abou-Hamad, Jérémie D. A. Pelletier, Luigi Cavallo, Lyndon Emsley, Jean-Marie Basset
Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production
J. Am. Chem. Soc., 2015, 137, 7728-7739
DOI: 10.1021/jacs.5b02872

Anton J. Stasyuk, Michał K. Cyrański, Daniel T. Gryko, Miquel Solà
Acidic C–H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions
J. Chem. Theory Comput., 2015, 11, 1046-1054
DOI: 10.1021/ct501100t

Eloy Ramos-Cordoba, Verònica Postils, Pedro Salvador
Oxidation States from Wave Function Analysis
J. Chem. Theory Comput., 2015, 11, 1501-1508
DOI: 10.1021/ct501088v

Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort
Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations
J. Chem. Theory Comput., 2015, 11, 1585-1594
DOI: 10.1021/acs.jctc.5b00004

Quansong Li, Benedetta Mennucci, Michael A. Robb, Lluís Blancafort, Carles Curutchet
Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum
J. Chem. Theory Comput., 2015, 11, 1674-1682
DOI: 10.1021/ct5010388

Robert Zaleśny, Angelika Baranowska-Łączkowska, Miroslav Medveď, Josep M. Luis
Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities
J. Chem. Theory Comput., 2015, 11, 4119-4128
DOI: 10.1021/acs.jctc.5b00434

Sergei F. Vyboishchikov
Modeling exact exchange potential in spherically confined atoms
J. Comput. Chem., 2015, 36, 2037-2043
DOI: 10.1002/jcc.24040

Marcel Swart, P. Th. van Duijnen
Rapid determination of polarizability exaltation in fullerene-based nanostructures
J. Mater. Chem. C, 2015, 3, 23-25
DOI: 10.1039/C4TC02060J

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


  

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):