Carme Rovira
0000-0003-1477-5010
University of Barcelona
143 papers found
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The Iron−Sulfur Bond in Cytochromec
Factors Influencing Ligand-Binding Properties of Heme Models: A First Principles Study of Picket-Fence and Protoheme Complexes
Low temperature crystal and electronic band structure of the (BEDO–TTF)2Cl1.28(H3O)0.282.44H2O stable organic metal
A comparative study of O2, CO, and NO binding to iron-porphyrin
Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes
Strength and directionality of the C(sp3)H⋯S(sp3) interaction. An ab initio study using the H2S⋯CH4 model complex
Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study
A density functional study of iron-porphyrin complexes
On the usefulness of the counterpoise method on hydrogen-bonded complexes: a numerical test using near complete basis sets on H2O … HF, (H2O)2, (HF) 2 and CH4…H2O
Stable molecular metal Pd(dddt)(2) Ag1.54Br3.50: Synthesis, crystal structure, transport properties and electronic band structure
Metal Complexes of Dithiolate Ligands: 5,6-Dihydro-1,4-dithiin-2,3-dithiolato (dddt2-), 5,7-Dihydro-1,4,6-trithiin-2,3-dithiolato (dtdt2-), and 2-Thioxo-1,3-dithiole-4,5-dithiolato (dmit2-). Synthesis, Electrochemical Studies, Crystal and Electronic Structures, and Conducting Properties
Bis(ethylenethio)tetrathiafulvalene (BET-TTF), an organic donor with high electrical conductivity
Transfer of a Proton between N Atoms in Excited Electronic States of 1,5-Diaza-1,3-pentadiene
Electronic properties of the organic superconductor (BEDO-TTF)2ReO4(H2O)
Ab-Initio Computation of the Potential-Energy Surfaces of the Water Hydrocarbon Complexes H2o-C2h2, H2o C2h4 and H2o-Ch4 - Minimum Energy Structures, Vibrational Frequencies and Hydrogen-Bond Energies
C-H⋯S and S⋯S: Two major forces in organic conductors
20 K crystal structure, electrical transport, electronic band structure, scanning tunnelling microscopy and pressure-RF impedance studies on the organic conducting salt κ-(BEDT-TSF)2Cu[N(CN)2]Br
X-ray diffraction and electronic band structure study of the organic superconductor ϰ-(ET)2Cu[N(CN)2]
Theoretical study of the structure and vibrational spectra of the (H2O)2?HF and H2O?(HF)2 molecular complexes
Characterisation of the Fermi surface and phase transitions of (BEDO-TTF)2 ReO4·(H2O) by physical property measurements and electronic band structure calculations
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