Publications

Fast filter by year:

More filters

Results: 1412

Lorenzo D’Amore, Gianluca Ciancaleoni, Leonardo Belpassi, Francesco Tarantelli, Daniele Zuccaccia, Paola Belanzoni
Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes
Organometallics, 2017, 36, 2364-2376
DOI: 10.1021/acs.organomet.7b00377

Abril Castro, Marcel Swart, Célia Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
Phys. Chem. Chem. Phys., 2017, 19, 13496-13502
DOI: 10.1039/C7CP00397H
Keywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory

A. J. Stasyuk, Miquel Solà
Does the endohedral borospherene supersalt FLi2@B39 maintain the “super” properties of its subunits?
Phys. Chem. Chem. Phys., 2017, 19, 21276-21281
DOI: 10.1039/C7CP02550E

M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, M. Via-Nadal, Mario Piris, Eduard Matito
Comprehensive benchmarking of density matrix functional approximations
Phys. Chem. Chem. Phys., 2017, 19, 24029
DOI: 10.1039/C7CP03349D
Keywords: Ab initio theory, Computational chemistry, Confined space, Electron delocalization, Method development

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259K
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatyłowicz, Miquel Solà
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
Phys. Chem. Chem. Phys., 2017, 19, 28970-28981
DOI: 10.1039/C7CP06114E
Keywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization

Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152H
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Method development

M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, Ferran Feixas, Eduard Matito
Electron correlation effects in third-order densities
Phys. Chem. Chem. Phys., 2017, 19, 4522-4529
DOI: 10.1039/C6CP07616E
Keywords: Ab initio theory, Confined space, Method development, Real-space analysis

M. Via-Nadal, M. Rodríguez-Mayorga, Eduard Matito
Salient Signature of van der Waals interactions
Phys. Rev. A rapid comm., 2017, 96, 050501(R)
DOI: 10.1103/PhysRevA.96.050501
Keywords: Ab initio theory, Computational chemistry, Method development

Marcel Swart, Maja Gruden
Spinning around in Transition-Metal Chemistry
Acc. Chem. Res., 2016, 49, 2690–2697
DOI: 10.1021/acs.accounts.6b00271

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):