2011
Infante, Juraszek, Fusil, Dupe, Gemeiner, Diéguez, Pailloux, Jouen, Jacquet, Geneste, Pacaud, Íñiguez, Bellaiche, Barthelemy, Dkhil, and Bibes:
Multiferroic Phase Transition near Room Temperature in BiFeO(3) Films;
PHYSICAL REVIEW LETTERS 107, 237601 (2011)
Stengel:
Electrostatic stability of insulating surfaces: Theory and applications;
PHYSICAL REVIEW B 84, 205432 (2011)
Gonzalez, Perez-Mato, Elcoro, and García:
Superlattice pseudouniform orderings as modulated structures: Stripe andcheckerboard arrangements;
PHYSICAL REVIEW B 84, 184106 (2011)
Bauert, Zoppi, Koller, García, Baldridge, and Ernst:
Large Induced Interface Dipole Moments without Charge Transfer:Buckybowls on Metal Surfaces;
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2, 2805 (2011)
Wang, Buixaderas, Íñiguez, Weerasinghe, Wang, and Bellaiche:
Fermi Resonance Involving Nonlinear Dynamical Couplings in Pb(Zr,Ti)O(3) Solid Solutions;
PHYSICAL REVIEW LETTERS 107, 175502 (2011)
Auban-Senzier, Jerome, Doiron-Leyraud, de Cotret, Sedeki, Bourbonnais, Taillefer, Alemany, Canadell, and Bechgaard:
The metallic transport of (TMTSF)(2)X organic conductors close to thesuperconducting phase;
JOURNAL OF PHYSICS-CONDENSED MATTER 23, 345702 (2011)
Lopez-Perez, and Íñiguez:
Ab initio study of proper topological ferroelectricity in layeredperovskite La(2)Ti(2)O(7);
PHYSICAL REVIEW B 84, 075121 (2011)
Cancellieri, Fontaine, Gariglio, Reyren, Caviglia, Fete, Leake, Pauli, Willmott, Stengel, Ghosez, and Triscone:
Electrostriction at the LaAlO(3)/SrTiO(3) Interface;
PHYSICAL REVIEW LETTERS 107, 056102 (2011)
Diéguez, and Íñiguez:
First-Principles Investigation of Morphotropic Transitions andPhase-Change Functional Responses in BiFeO(3)-BiCoO(3) MultiferroicSolid Solutions;
PHYSICAL REVIEW LETTERS 107, 057601 (2011)
Alemany, Rodriguez-Fortea, and Canadell:
Electronic Structure of the Two-Leg Spin Ladder (C(5)H(12)N)(2)CuBr(4);
INORGANIC CHEMISTRY 50, 6399 (2011)
Alfe, Cazorla, and Gillan:
The kinetics of homogeneous melting beyond the limit of superheating;
JOURNAL OF CHEMICAL PHYSICS 135, 024102 (2011)
Audouard, Duc, Vignolles, Lyubovskii, Vendier, Shilov, Zhilyaeva, Lyubovskaya, and Canadell:
Temperature- and pressure-dependent metallic states in(BEDT-TTF)(8)[Hg(4)Br(12)(C(6)H(5)Br)(2)];
PHYSICAL REVIEW B 84, 045101 (2011)
Cazorla, Alfe, and Gillan:
A simple tight-binding model for the study of 4d transition metals underpressure;
COMPUTATIONAL MATERIALS SCIENCE 50, 2732 (2011)
Cazorla, Shevlin, and Guo:
Calcium-Based Functionalization of Carbon Materials for CO(2) Capture: AFirst-Principles Computational Study;
JOURNAL OF PHYSICAL CHEMISTRY C 115, 10990 (2011)
Stengel, Aguado-Puente, Spaldin, and Junquera:
Band alignment at metal/ferroelectric interfaces: Insights and artifactsfrom first principles;
PHYSICAL REVIEW B 83, 235112 (2011)
Fourmigue, Reinheimer, Assaf, Jeannin, Saad, Auban-Senzier, Alemany, Rodriguez-Fortea, and Canadell:
Syntheses, Crystal Structures, Transport Properties and First-PrinciplesElectronic Structure Study of the (tTTF)(2)X (X = Br, I) Low-DimensionalAntiferromagnets;
INORGANIC CHEMISTRY 50, 4171 (2011)
Stengel:
First-Principles Modeling of Electrostatically Doped Perovskite Systems;
PHYSICAL REVIEW LETTERS 106, 136803 (2011)
Barreiro, Rurali, Hernandez, and Bachtold:
Structured Graphene Devices for Mass Transport;
SMALL 7, 775 (2011)
Gordillo, Cazorla, and Boronat:
Supersolidity in quantum films adsorbed on graphene and graphite;
PHYSICAL REVIEW B 83, 121406 (2011)
Diéguez, Gonzalez-Vazquez, Wojdel, and Íñiguez:
First-principles predictions of low-energy phases of multiferroicBiFeO(3);
PHYSICAL REVIEW B 83, 094105 (2011)
Amato, Ossicini, and Rurali:
Band-Offset Driven Efficiency of the Doping of SiGe Core-Shell Nanowires;
NANO LETTERS 11, 594 (2011)
Henningsen, Rurali, Limbach, Drost, Pascual, and Franke:
Site-Dependent Coordination Bonding in Self-Assembled Metal-OrganicNetworks;
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2, 55 (2011)
Zorina, Khasanov, Simonov, Shibaeva, Zverev, Canadell, Prokhorova, and Yagubskii:
Coexistence of two donor packing motifs in the stable molecular metalalpha-'pseudo-kappa'-(BEDT-TTF)(4)(H(3)O)[Fe(C(2)O(4))(3)]center dotC(6)H(4)Br(2);
CRYSTENGCOMM 13, 2430 (2011)
Lakhdar, Meziere, Zorina, Giffard, Batail, Canadell, Auban-Senzier, Pasquier, Jerome, Nafradi, and Forro:
Dual [proton]/[hole] mixed valence in a molecular metal: balancingchemical activity in the solid state by tapping into a molecular holereservoir;
JOURNAL OF MATERIALS CHEMISTRY 21, 1516 (2011)
Sanz-Navarro, Grima, Garcia, Bea, Soba, Cela, and Ordejon:
An efficient implementation of a QM-MM method in SIESTA;
THEORETICAL CHEMISTRY ACCOUNTS 128, 825 (2011)
2010
Gibert, Abellan, Benedetti, Puig, Sandiumenge, Garcia, and Obradors:
Self-Organized Ce(1-x)Gd(x)O(2-y) Nanowire Networks with Very FastCoarsening Driven by Attractive Elastic Interactions;
SMALL 6, 2716 (2010)
Foury-Leylekian, Pouget, Lee, Nieminen, Ordejon, and Canadell:
Density-wave instability in alpha-(BEDT-TTF)(2)KHg(SCN)(4) studied byx-ray diffuse scattering and by first-principles calculations;
PHYSICAL REVIEW B 82, 134116 (2010)
Zverev, Kartsovnik, Biberacher, Khasanov, Shibaeva, Ouahab, Toupet, Kushch, Yagubskii, and Canadell:
Temperature-pressure phase diagram and electronic properties of theorganic metal kappa-(BETS)(2)Mn[N(CN)(2)](3);
PHYSICAL REVIEW B 82, 155123 (2010)
Rodriguez-Fortea, Llunell, Alemany, and Canadell:
First-principles study of the interaction between paramagnetic V4+centers through formally magnetically inactive VO4 tetrahedra in thequasi-one-dimensional spin systems Sr2V3O9 and Ba2V3O9;
PHYSICAL REVIEW B 82, 134416 (2010)
Gibert, García, Puig, and Obradors:
Thermodynamic stability analysis of isometric and elongated epitaxialCe1-xGdxO2-y nanostructures on perovskite substrates;
PHYSICAL REVIEW B 82, 165415 (2010)
Poloni, Íñiguez, García, and Canadell:
An efficient computational method for use in structural studies ofcrystals with substitutional disorder;
JOURNAL OF PHYSICS-CONDENSED MATTER 22, 415401 (2010)
Olsen, Lopez-Solano, García, Balic-Zunic, and Makovicky:
Dependence of the lone pair of bismuth on coordination environment andpressure: An ab initio study on Cu4Bi5S10 and Bi2S3;
JOURNAL OF SOLID STATE CHEMISTRY 183, 2133 (2010)
Rurali, and Hernandez:
Thermally induced directed motion of fullerene clusters encapsulated incarbon nanotubes;
CHEMICAL PHYSICS LETTERS 497, 62 (2010)
Miranda-Duran, Cartoixa, Irisson, and Rurali:
Molecular Doping and Subsurface Dopant Reactivation in Si Nanowires;
NANO LETTERS 10, 3590 (2010)
Zoppi, García, and Baldridge:
Theoretical Investigation of the Binding Process of Corannulene on aCu(111) Surface;
JOURNAL OF PHYSICAL CHEMISTRY A 114, 8864 (2010)
Wojdel, and Íñiguez:
Ab Initio Indications for Giant Magnetoelectric Effects Driven byStructural Softness;
PHYSICAL REVIEW LETTERS 105, 037208 (2010)
Rurali, Palummo, and Cartoixa:
Convergence study of neutral and charged defect formation energies inSi nanowires;
PHYSICAL REVIEW B 81, 235304 (2010)
Daumont, Farokhipoor, Ferri, Wojdel, Íñiguez, Kooi, and Noheda:
Tuning the atomic and domain structure of epitaxial films ofmultiferroic BiFeO3;
PHYSICAL REVIEW B 81, 144115 (2010)
Rurali:
Colloquium: Structural, electronic, and transport properties of siliconnanowires;
REVIEWS OF MODERN PHYSICS 82, 427 (2010)
Markussen, Rurali, Cartoixa, Jauho, and Brandbyge:
Scattering cross section of metal catalyst atoms in silicon nanowires;
PHYSICAL REVIEW B 81, 125307 (2010)
Gebremichael, Sanchez, Borrise, Schmidt, Goni, Alonso, Rurali, Sune, Cartoixa, and Perez-Murano:
Pattern transfer optimization for the fabrication of arrays of siliconnanowires;
MICROELECTRONIC ENGINEERING 87, 1479 (2010)
Rurali, Cuadrado, and Cerda:
C-60 adsorption on the Si(111)-p(7x7) surface: A theoretical study;
PHYSICAL REVIEW B 81, 075419 (2010)
Novaes, Lorente, and Gauyacq:
Quenching of magnetic excitations in single adsorbates at surfaces: Mnon CuN/Cu(100);
PHYSICAL REVIEW B 82, 155401 (2010)
Gauyacq, Novaes, and Lorente:
Magnetic transitions induced by tunneling electrons in individualadsorbed M-phthalocyanine molecules (M=Fe and Co);
PHYSICAL REVIEW B 81, 165423 (2010)
2009
Wojdel, and Íñiguez:
Magnetoelectric Response of Multiferroic BiFeO3 and Related Materialsfrom First-Principles Calculations;
PHYSICAL REVIEW LETTERS 103, 267205 (2009)
Diéguez, and Marzari:
First-principles characterization of the structure and electronicstructure of alpha-S and Rh-S chalcogenides;
PHYSICAL REVIEW B 80, 214115 (2009)
Segura, Verdaguer, Cobian, Hernandez, and Fraxedas:
Amphiphillic Organic Crystals;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131, 17853 (2009)
Poloni, Canadell, and Pouget:
Concerning the Possibility of Hidden One-Dimensional Fermi Surfaces forthe K0.25WO3 Hexagonal Bronze;
INORGANIC CHEMISTRY 48, 11492 (2009)
Tenn, Bellec, Jeannin, Piekara-Sady, Auban-Senzier, Íñiguez, Canadell, and Lorcy:
A Single-Component Molecular Metal Based on a Thiazole Dithiolate GoldComplex;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131, 16961 (2009)
Coronado, Curreli, Gimenez-Saiz, Gomez-García, Alberola, and Canadell:
Molecular Conductors Based on the Mixed-Valence Polyoxometalates[SMo12O40](n-) (n=3 and 4) and the Organic DonorsBis(ethylenedithio)tetrathiafulvalene andBis(ethylenedithio)tetraselenafulvalene;
INORGANIC CHEMISTRY 48, 11314 (2009)
Vignolles, Audouard, Laukhin, Canadell, Prokhorova, and Yagubskii:
Indications for the coexistence of closed orbit and quantuminterferometer with the same cross section in the organic metal beta''-(ET)(4)(H3O)[Fe(C2O4)(3)]center dot C6H4Cl2: persistence ofShubnikov-de Haas oscillations above 30 K;
EUROPEAN PHYSICAL JOURNAL B 71, 203 (2009)
Cobian, Alemany, García, and Canadell:
Electronic Structure of the A(8)Tr(11) (A=K, Rb, Cs; Tr=Ga, In, Tl)Zintl Phases: Possible Chemical Reasons Behind Their Activated versusNon Activated Conductivity;
INORGANIC CHEMISTRY 48, 9792 (2009)
Zorina, Simonov, Meziere, Canadell, Suh, Brown, Foury-Leylekian, Fertey, Pouget, and Batail:
Charge ordering, symmetry and electronic structure issues and Wignercrystal structure of the quarter-filled band Mott insulators and highpressure metals delta-(EDT-TTF-CONMe2)(2)X, X = Br and AsF6;
JOURNAL OF MATERIALS CHEMISTRY 19, 6980 (2009)
Zorina, Prokhorova, Khasanov, Simonov, Zverev, Korobenko, Putrya, Mironov, Canadell, Shibaeva, and Yagubskii:
A new hybrid molecular metal assembling a BEDT-TTF conducting networkand the magnetic chain anion [Mn2Cl5(H2O)(5)](-)(infinity):alpha-(BEDT-TTF)(2)[Mn2Cl5(H2O)(5)];
CRYSTENGCOMM 11, 2102 (2009)
Iliev, Hadjiev, Íñiguez, and Pascual:
Raman Imaging Approach to the Study of Ferroelectric Domains and RamanSpectra of Multiferroic Boracites;
ACTA PHYSICA POLONICA A 116, 19 (2009)
Rodriguez-Fortea, Llunell, Alemany, and Canadell:
Electronic Structure and Spin Exchange Interactions in Na2V3O7: aVanadium(IV) Oxide Nanotubular Phase;
INORGANIC CHEMISTRY 48, 5779 (2009)
Sans, Sanchez-Royo, Segura, Tobias, and Canadell:
Chemical effects on the optical band-gap of heavily doped ZnO:M-III(M=Al,Ga,In): An investigation by means of photoelectron spectroscopy,optical measurements under pressure, and band structure calculations;
PHYSICAL REVIEW B 79, 195105 (2009)
Alemany, Llunell, and Canadell:
Uniform linear chains of group 11 atoms: do they have a bias towards aPeierls distortion?;
THEORETICAL CHEMISTRY ACCOUNTS 123, 85 (2009)
Alemany, Llunell, and Canadell:
Host-Guest Interactions, Uniform vs Fragmented Linear Atom Chains andLikeliness of Peierls Distortions in the (Ca7N4)[M-x] (M = Ag, Ga, In)Phases;
INORGANIC CHEMISTRY 48, 2919 (2009)
Tassel, Pruneda, Hayashi, Watanabe, Kitada, Tsujimoto, Kageyama, Yoshimura, Takano, Nishi, Ohoyama, Mizumaki, Kawamura, Íñiguez, and Canadell:
CaFeO2: A New Type of Layered Structure with Iron in a Distorted SquarePlanar Coordination;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131, 221 (2009)
Kushch, Kazakova, Buravov, Chekhlov, Dubrovskii, Yagubskii, and Canadell:
The first polymorph, kappa ''-(ET)(2)Cu[N(CN)(2)]Cl, in the family ofkappa-(ET)(2)Cu[N(CN)(2)]X (X = Cl, Br, I) radical cation salts;
JOURNAL OF SOLID STATE CHEMISTRY 182, 617 (2009)
Hernandez, Rurali, Barreiro, Bachtold, Takahashi, Yamamoto, and Watanabe:
Using Thermal Gradients for Actuation in the Nanoscale;
IUTAM SYMPOSIUM ON MODELLING NANOMATERIALS AND NANOSYSTEMS 13, 141 (2009)
Gonzalez-Vazquez, and Íñiguez:
Pressure-induced structural, electronic, and magnetic effects in BiFeO3;
PHYSICAL REVIEW B 79, 064102 (2009)
García-Gil, García, Lorente, and Ordejon:
Optimal strictly localized basis sets for noble metal surfaces;
PHYSICAL REVIEW B 79, 075441 (2009)
Wojdel, Moreira, and Illas:
Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131, 906 (2009)
Wojdel, Moreira, Bromley, and Illas:
Prediction of half-metallic conductivity in Prussian Blue derivatives;
JOURNAL OF MATERIALS CHEMISTRY 19, 2032 (2009)
Wojdel, Moreira, and Illas:
Periodic density functional theory study of spin crossover in thecesium iron hexacyanochromate prussian blue analog;
JOURNAL OF CHEMICAL PHYSICS 130, 014702 (2009)
2008
Barreiro, Rurali, Hernández, Moser, Pichler, Forro, and Bachtold:
Subnanometer motion of cargoes driven by thermal gradients along carbonnanotubes;
SCIENCE 320, 165107 (2008)
Íñiguez:
First-principles approach to lattice-mediated magnetoelectric effects;
PHYSICAL REVIEW LETTERS 101, 117201 (2008)
Franke, Schulze, Henningsen, Fernandez-Torrente, Pascual, Zarwell, Ruck-Braun, Cobian, and Lorente:
Reducing the molecule-substrate coupling in C-60-based nanostructuresby molecular interactions;
PHYSICAL REVIEW LETTERS 100, 036807 (2008)
Perruchas, Boubekeur, Canadell, Misaki, Auban-Senzier, Pasquier, and Batail:
Modulating the framework negative charge density in the system [BDT-TTPcenter dot+]/[Re6S5Cl91-]/[Re-6(S/Se)(6)Cl-8(2-)]/[Re6S7Cl73-]:Templating by isosteric cluster anions of identical symmetry and shape,variations of incommensurate band filling, and electronic structure in2D metals;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 130, 165107 (2008)
Yildirim, Vergara, Íñiguez, Musfeldt, Harris, Rogado, Cava, Yen, Chaudhury, and Lorenz:
Phonons and magnetoelectric interactions in Ni3V2O8;
JOURNAL OF PHYSICS-CONDENSED MATTER 20, 434214 (2008)
Oganov, Ono, Ma, Glass, and García:
Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their rolein Earth's lower mantle;
EARTH AND PLANETARY SCIENCE LETTERS 273, 434214 (2008)
Pruneda, Íñiguez, Canadell, Kageyama, and Takano:
Structural and electronic properties of SrFeO2 from first principles;
PHYSICAL REVIEW B 78, 115101 (2008)
Alemany, Llunell, and Canadell:
Roles of cations, electronegativity difference, and anionic interlayerinteractions in the metallic versus nonmetallic character of Zintlphases related to arsenic;
JOURNAL OF COMPUTATIONAL CHEMISTRY 29, 117201 (2008)
Ramirez, Herrero, Antonelli, and Hernández:
Path integral calculation of free energies: Quantum effects on themelting temperature of neon;
JOURNAL OF CHEMICAL PHYSICS 129, 064110 (2008)
Cobian, and Íñiguez:
Theoretical investigation of hydrogen storage in metal-intercalatedgraphitic materials;
JOURNAL OF PHYSICS-CONDENSED MATTER 20, 285212 (2008)
Perez-Mato, Blaha, Schwarz, Aroyo, Orobengoa, Etxebarria, and García:
Multiple instabilities in Bi4Ti3O12: A ferroelectric beyond thesoft-mode paradigm;
PHYSICAL REVIEW B 77, 184104 (2008)
Lopes, Alves, Santos, Graf, Brooks, Canadell, and Almeida:
The family of molecular conductors [(n-Bu)(4)N](2)[M(dcbdt)(2)](5), M =Cu, Ni, Au; band filling and stacking modulation effects;
JOURNAL OF MATERIALS CHEMISTRY 18, 184104 (2008)
Barres, El-Ghayoury, Zorina, Canadell, Auban-Senzier, and Batail:
The 8 : 1 : 1 ternary hybrid framework in the system [EDT-TTF centerdot+][1,4-bis(iodoethynyl)benzene][Re6Se8(CN)(6)](4-): dual noncovalentexpression of the octahedral halogen-bond hexa-acceptor nanonode;
CHEMICAL COMMUNICATIONS 18, 184104 (2008)
Bilc, Orlando, Shaltaf, Rignanese, Íñiguez, and Ghosez:
Hybrid exchange-correlation functional for accurate prediction of theelectronic and structural properties of ferroelectric oxides;
PHYSICAL REVIEW B 77, 165107 (2008)
Hernández, and Canadell:
Marcasite vs. arsenopyrite structural choice in MN2 (M = Ir, Os and Rh)transition metal nitrides;
JOURNAL OF MATERIALS CHEMISTRY 18, 165107 (2008)
Yamamoto, Watanabe, and Hernández:
Mechanical properties, thermal stability and heat transport in carbonnanotubes;
CARBON NANOTUBES 111, 165107 (2008)
Errandonea, Martinez-García, Segura, Haines, Machado-Charry, Canadell, Chervin, and Chevy:
High-pressure electronic structure and phase transitions in monoclinicInSe: X-ray diffraction, Raman spectroscopy, and density functionaltheory;
PHYSICAL REVIEW B 77, 045208 (2008)
Ramirez, Herrero, Hernández, and Cardona:
Path-integral molecular dynamics simulation of 3C-SiC;
PHYSICAL REVIEW B 77, 045210 (2008)
Madalan, Canadell, Auban-Senzier, Branzea, Avarvari, and Andruh:
Conducting mixed-valence salt of bis(ethylenedithio)tetrathiafulvalene(BEDT-TTF) with the paramagnetic heteroleptic anion[Cr-III(oxalate)(2)(2,2 '-bipyridine)](-);
NEW JOURNAL OF CHEMISTRY 32, 045210 (2008)
Artacho, Anglada, Diéguez, Gale, García, Junquera, Martin, Ordejón, Pruneda, Sanchez-Portal, and Soler:
The SIESTA method; developments and applicability;
JOURNAL OF PHYSICS-CONDENSED MATTER 20, 064208 (2008)
2007
Hueso, Pruneda, Ferrari, Burnell, Valdes-Herrera, Simons, Littlewood, Artacho, Fert, and Mathur:
Transformation of spin information into large electrical signals usingcarbon nanotubes;
NATURE 445, 235501 (2007)
Pruneda, Sanchez-Portal, Arnau, Juaristi, and Artacho:
Electronic stopping power in LiF from first principles;
PHYSICAL REVIEW LETTERS 99, 235501 (2007)
Amorim, Fazzio, Antonelli, Novaes, and da Silva:
Divacancies in graphene and carbon nanotubes;
NANO LETTERS 7, 235501 (2007)
Vignolles, Audouard, Lyubovskii, Pesotskii, Beard, Canadell, Shilov, Bogdanova, Zhilayeva, and Lyubovskaya:
Crystal structure, Fermi surface calculations and Shubnikov-de Haasoscillation spectrum of the organic metal theta-(BETS)(4)HgBr4(C6H5Cl)at low temperature;
SOLID STATE SCIENCES 9, 064208 (2007)
Prades, Cirera, Morante, Pruneda, and Ordejón:
Ab initio study of NOx compounds adsorption on SnO2 surface;
SENSORS AND ACTUATORS B-CHEMICAL 126, 064208 (2007)
Alemany, Canadell, and Fuertes:
The staging influence on the electronic structure and transport ofsuperconducting sodium-doped hafnium nitride chloride;
JOURNAL OF MATERIALS CHEMISTRY 17, 064208 (2007)
Izaola, Gonzalez, Elcoro, Perez-Mato, Madariaga, and García:
Revision of pyrrhotite structures within a common superspace model;
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 63, 064208 (2007)
Íñiguez, Zhou, and Yildirim:
Vibrational properties of TiHn complexes adsorbed on carbonnanostructures;
CHEMICAL PHYSICS LETTERS 444, 064208 (2007)
Rethore, Madalan, Fourmigue, Canadell, Lopes, Almeida, Clerac, and Avarvari:
O . . . S vs. N . . . S intramolecular nonbonded interactions inneutral and radical cation salts of TTF-oxazoline derivatives:synthesis, theoretical investigations, crystalline structures, andphysical properties;
NEW JOURNAL OF CHEMISTRY 31, 064208 (2007)
Biaso, Geoffroy, Canadell, Auban-Senzier, Levillain, Fourmigue, and Avarvari:
Intramolecular mixed-valence state through silicon or germanium doublebridges in rigid bis(tetrathiafulvalenes);
CHEMISTRY-A EUROPEAN JOURNAL 13, 064208 (2007)
Kazakova, Kushch, Buravov, Yagubskii, Simonov, Zorina, Khasanov, Shibaeva, Canadell, Yamada, and Umemiya:
First radical cation salts of2,5-bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene (BDA-TTP)with copper(II) metal complex anions: beta-(BDA-TTP)(4)Cu2Cl6 and(BDA-TTP)(2)CuCl4;
RUSSIAN CHEMICAL BULLETIN 56, 064208 (2007)
Akbarzadeh, Bellaiche, Íñiguez, and Vanderbilt:
Theoretical phase diagram of ultrathin films of incipient ferroelectrics;
APPLIED PHYSICS LETTERS 90, 242918 (2007)
Machado, Kaczmarski, Braida, Ordejón, Garg, Norman, and Cheng:
Interaction of copper organometallic precursors with barrier layers ofTi, Ta and W and their nitrides: a first-principles molecular dynamicsstudy;
JOURNAL OF MOLECULAR MODELING 13, 242918 (2007)
Krotscheck, Hernández, Janecek, Kaczmarski, and Wahl:
A new real-space algorithm for realistic density functional calculations;
EUROPEAN PHYSICAL JOURNAL D 43, 242918 (2007)
Íñiguez, and Yildirim:
Hydrogen-related catalytic effects of Ti and other light transitionmetals on NaAlH4 surfaces;
JOURNAL OF PHYSICS-CONDENSED MATTER 19, 176007 (2007)
Coronado, Curreli, Gimenez-Saiz, Gomez-García, Deplano, Mercuri, Serpe, Pilia, Faulmann, and Canadell:
New BEDT-TTF/[Fe(C5O5)(3)](3-) hybrid system: Synthesis, crystalstructure, and physical properties of a chirality-induced alpha phaseand a novel magnetic molecular metal;
INORGANIC CHEMISTRY 46, 176007 (2007)
Vignolles, Audouard, Laukhin, Beard, Canadell, Spitsina, and Yagubskii:
Frequency combinations in the magnetoresistance oscillations spectrumof a linear chain of coupled orbits with a high scattering rate;
EUROPEAN PHYSICAL JOURNAL B 55, 176007 (2007)
Hernández, and Íñiguez:
First-principles simulations on the nature of the melting line of sodium;
PHYSICAL REVIEW LETTERS 98, 055501 (2007)
Hernández, Janecek, Kaczmarski, and Krotscheck:
Evolution-operator method for density functional theory;
PHYSICAL REVIEW B 75, 075108 (2007)
Degtyareva, Hernández, Serrano, Somayazulu, Mao, Gregoryanz, and Hemley:
Vibrational dynamics and stability of the high-pressure chain and ringphases in S and Se;
JOURNAL OF CHEMICAL PHYSICS 126, 084503 (2007)
Canto, and Ordejón:
First principles slab relaxation study of the TiFe(001) surface;
SURFACE REVIEW AND LETTERS 13, 084503 (2006)
Bellaiche, Íñiguez, Cockayne, and Burton:
Effects of vacancies on the properties of disordered ferroelectrics: Afirst-principles study;
PHYSICAL REVIEW B 75, 014111 (2007)
Batista, Ordejón, Chacham, and Artacho:
Resistive and rectifying effects of pulling gold atoms at thiol-goldnanocontacts;
PHYSICAL REVIEW B 75, 041402 (2007)
Machado-Charry, Canadell, and Segura:
First-principles study of the electronic structure of cubic GaS:Metallic versus insulating polymorphs;
PHYSICAL REVIEW B 75, 045206 (2007)
Segura, Errandonea, Martinez-García, Manjon, Chevy, Tobias, Ordejón, and Canadell:
Transport measurements under pressure in III-IV layered semiconductors;
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 244, 045206 (2007)
Pellicer-Porres, Machado-Charry, Segura, Gilliland, Canadell, Ordejón, Polian, Munsch, Chevy, and Guignot:
GaS and InSe equations of state from single crystal diffraction;
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 244, 045206 (2007)
2006
Ferrari, Pruneda, and Artacho:
Density functionals and half-metallicity in La2/3Sr1/3MnO3;
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE 203, 235501 (2006)
Audouard, Laukhin, Beard, Vignolles, Nardone, Canadell, Prokhorova, and Yagubskii:
Pressure dependence of Shubnikov-de Haas oscillation spectra in thequasi-two-dimensional organic metal beta''(BEDT-TTF)(4)(NH4)[Fe(C2O4)(3)]center dot DMF;
PHYSICAL REVIEW B 74, 233104 (2006)
Berthe, Urbieta, Perdigao, Grandidier, Deresmes, Delerue, Stievenard, Rurali, Lorente, Magaud, and Ordejón:
Electron transport via local polarons at interface atoms;
PHYSICAL REVIEW LETTERS 97, 206801 (2006)
Peral, and Íñiguez:
Amorphization induced by pressure: Results for zeolites and generalimplications;
PHYSICAL REVIEW LETTERS 97, 225502 (2006)
Gomez-García, Coronado, Curreli, Gimenez-Saiz, Deplano, Mercuri, Pilia, Serpe, Faulmann, and Canadell:
A chirality-induced alpha phase and a novel molecular magnetic metal inthe BEDT-TTF/tris(croconate)ferrate(III) hybrid molecular system;
CHEMICAL COMMUNICATIONS 97, 225502 (2006)
Hernández, Antonelli, Colombo, and Ordejón:
The calculation of free-energies in semiconductors: Defects,transitions and phase diagrams;
THEORY OF DEFECTS IN SEMICONDUCTORS 104, 225502 (2007)
Machado-Charry, Ordejón, Canadell, Brun, and Wang:
Analysis of scanning tunneling microscopy images of thecharge-density-wave phase in quasi-one-dimensional Rb0.3MoO3;
PHYSICAL REVIEW B 74, 155123 (2006)
Rodriguez-Fortea, Rovira, Ordejón, Herold, Lagrange, and Canadell:
Electronic structure and charge transfer in the ternary intercalatedgraphite beta-KS0.25C3;
INORGANIC CHEMISTRY 45, 155123 (2006)
Zverev, Manakov, Khasanov, Shibaeva, Kushch, Kazakova, Buravov, Yagubskii, and Canadell:
Transport properties and structural features of the ambient-pressuresuperconductor kappa '-(BEDT-TTF)(2)Cu[N(CN)(2)]Cl;
PHYSICAL REVIEW B 74, 104504 (2006)
Fraxedas, Perruchas, Canadell, Auban-Senzier, and Batail:
Monodinic polymorphs of the Bechgaard-Fabre salts;
JOURNAL OF LOW TEMPERATURE PHYSICS 142, 104504 (2006)
Alemany, Llunell, and Canadell:
Concerning the different roles of cations in metallic Zintl phases:Ba7Ga4Sb9 as a test case;
INORGANIC CHEMISTRY 45, 104504 (2006)
Bedoya-Martinez, Kaczmarski, and Hernández:
Melting temperature of fcc metals using empirical potentials;
JOURNAL OF PHYSICS-CONDENSED MATTER 18, 104504 (2006)
Mozos, Machado, Hernández, and Ordejón:
Nanotubes and nanowires: the effect of impurities and defects on theirelectronic properties;
INTERNATIONAL JOURNAL OF NANOTECHNOLOGY 2, 104504 (2005)
Errandonea, Martinez-García, Segura, Chevy, Tobias, Canadell, and Ordejón:
High-pressure, high-temperature phase diagram of InSe: A comprehensivestudy of the electronic and structural properties of the monoclinicphase of InSe under high pressure;
PHYSICAL REVIEW B 73, 235202 (2006)
Ramirez, Herrero, and Hernández:
Path-integral molecular dynamics simulation of diamond;
PHYSICAL REVIEW B 73, 245202 (2006)
Herrero, Ramirez, and Hernández:
Hydrogen and muonium in diamond: A path-integral molecular dynamicssimulation;
PHYSICAL REVIEW B 73, 245211 (2006)
Vignolles, Laukhin, Audouard, Nardone, Prokhorova, Yagubskii, and Canadell:
Pressure dependence of the Shubnikov-de Haas oscillation spectrum ofbeta ''-(BEDT-TTF)(4)(NH4)[ Cr(C2O4)(3)]center dot DMF;
EUROPEAN PHYSICAL JOURNAL B 51, 245211 (2006)
Íñiguez, and Bellaiche:
Symmetry breaking at the nanoscale and diffuse transitions inferroelectrics: A comparative study of PbSc1/2Nb1/2O3 and PbZr0.6Ti0.4O3;
PHYSICAL REVIEW B 73, 144109 (2006)
Artacho, Beck, and Hernández:
Current trends in electronic structure: Real-space, embedding andlinear scaling techniques;
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 243, 144109 (2006)
Tobias, and Canadell:
Nature of the bottom t(2g)-block bands of layered perovskites.Implications for the transport properties of phases where these bandsare partially filled;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 128, 144109 (2006)
Simonov, Zorina, Khasanov, Shibaeva, Shevyakova, Buravov, Yagubskii, and Canadell:
Molecular conductors with the common and robust building block (BEDT-TTF)(2)NP (NP = [FeNO(CN)(5)](2-)) but different band filling;
JOURNAL OF MATERIALS CHEMISTRY 16, 144109 (2006)
2005
Trachenko, Pruneda, Artacho, and Dove:
How the nature of the chemical bond governs resistance to amorphizationby radiation damage;
PHYSICAL REVIEW B 71, 184104 (2005)
Batail, Heuze, Baudron, Fourmigue, Coulon, Clerac, Canadell, Laukhin, Auban-Senzier, Melzi, Wzietek, and Jerome:
Functional pi-donors with no symmetry and Mott physics;
JOURNAL DE PHYSIQUE IV 131, 144109 (2005)
Constantin, Haider, Ingram, Smith, Sandler, Sun, and Ordejón:
Composition-dependent structural properties in ScGaN alloy films: Acombined experimental and theoretical study;
JOURNAL OF APPLIED PHYSICS 98, 123501 (2005)
Zorina, Khasanov, Simonov, Shibaeva, Kushch, Buravov, Yagubskii, Baudron, Meziere, Batail, Canadell, and Auban-Senzier:
Crystalline patterns and band structure dimensionality in a series ofconducting hybrids associating amide-functionalized EDT-TTF pi-donorswith the isosteric octahedral anions [FeNO(CN)(5)](2-) and[M(CN)(6)](3-) (M = Co, Fe);
SYNTHETIC METALS 155, 123501 (2005)
Kushch, Kazakova, Buravov, Yagubskii, Simonov, Zorina, Khasanov, Shibaeva, Canadell, Son, and Yamada:
The first BDH-TTP radical cation salts with mercuric counterions,kappa-(BDH-TTP)(4)[Hg(SCN)(4)] center dot C6H5NO2 and alpha'-(BDH-TTP)(6)[Hg(SCN)(3)][Hg(SCN)(4)];
SYNTHETIC METALS 155, 123501 (2005)
Braida, Adams, and Canadell:
Concerning the structure of hydrogen molybdenum bronze phase III. Acombined theoretical - experimental study;
CHEMISTRY OF MATERIALS 17, 123501 (2005)
Rurali, Lorente, and Ordejón:
Comment on "Molecular distortions and chemical bonding of a largepi-conjugated molecule on a metal surface";
PHYSICAL REVIEW LETTERS 95, 209601 (2005)
Yildirim, Íñiguez, and Ciraci:
Molecular and dissociative adsorption of multiple hydrogen molecules ontransition metal decorated C-60;
PHYSICAL REVIEW B 72, 153403 (2005)
AL-Brithen, Yang, Haider, Constantin, Lu, Smith, Sandler, and Ordejón:
Scanning tunneling microscopy and surface simulation of zinc-blendeGaN(001) intrinsic 4x reconstruction: Linear gallium tetramers?;
PHYSICAL REVIEW LETTERS 95, 146102 (2005)
Baudron, Batail, Coulon, Clerac, Canadell, Laukhin, Melzi, Wzietek, Jerome, Auban-Senzier, and Ravy:
(EDT-TTF-CONH2)(6)[Re6Se8(CN)(6)], a metallic Kagome-typeorganic-inorganic hybrid compound: Electronic instability, molecularmotion, and charge localization;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127, 146102 (2005)
Justicia, García, Vazquez, Santiso, Ordejón, Battiston, Gerbasi, and Figuerasa:
Self-doped titanium oxide thin films for efficient visible lightphotocatalysis - An example: Nonylphenol photodegradation;
SENSORS AND ACTUATORS B-CHEMICAL 109, 146102 (2005)
Dias, Ribas, Morgado, Seica, Lopes, Santos, Henriques, Almeida, Wurst, Foury-Leylekian, Canadell, Vidal-Gancedo, Veciana, and Rovira:
Multistability in a family of DT-TTF organic radical based compounds(DT-TTF)(4)[M(L)(2)](3) (M = Au, Cu; L = pds, pdt, bdt);
JOURNAL OF MATERIALS CHEMISTRY 15, 146102 (2005)
Machado, Kaczmarski, Ordejón, Garg, Norman, and Cheng:
First-principles analyses and predictions on the reactivity of barrierlayers of ta and TaN toward organometallic precursors for deposition ofcopper films;
LANGMUIR 21, 146102 (2005)
Simonov, Shevyakova, Zorina, Khasanov, Buravov, Emel'yanov, Canadell, Shibaeva, and Yagubskii:
Variety of molecular conducting layers in the family of radical cationsalts based on BEDT-TTF with the metal mononitrosyl complex[OsNOCl5](2-);
JOURNAL OF MATERIALS CHEMISTRY 15, 146102 (2005)
Fernandez, Ordejón, and Balbas:
Theoretical study of O-2 and CO adsorption on Au-n clusters (n=5-10);
CHEMICAL PHYSICS LETTERS 408, 146102 (2005)
Errandonea, Segura, Manjon, Chevy, Machado, Tobias, Ordejón, and Canadell:
Crystal symmetry and pressure effects on the valence band structure ofgamma-InSe and epsilon-GaSe: Transport measurements and electronicstructure calculations;
PHYSICAL REVIEW B 71, 125206 (2005)
Rethore, Avarvari, Canadell, Auban-Senzier, and Fourmigue:
Chiral molecular metals: Syntheses, structures, and properties of theAsF6- salts of racemic (+/-)-, (R)-, and(S)-tetrathiafulvalene-oxazoline derivatives;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 127, 125206 (2005)
Wachowicz, Rurali, Ordejón, and Hyldgaard:
First stages of the oxidation of the Si-rich 3C-Si(001) surface;
COMPUTATIONAL MATERIALS SCIENCE 33, 125206 (2005)
Alemany, Llunell, and Canadell:
Electronic structure of the K3Bi2 metallic phase;
INORGANIC CHEMISTRY 44, 125206 (2005)
Kaczmarski, Bedoya-Martinez, and Hernández:
Phase diagram of silicon from atomistic simulations;
PHYSICAL REVIEW LETTERS 94, 095701 (2005)
Dubrovskii, Spitsina, Buravov, Shilov, Dyachenko, Yagubskii, Laukhin, and Canadell:
New molecular metals based on BEDO radical cation salts with the squareplanar Ni(CN)(4)(2-) anion;
JOURNAL OF MATERIALS CHEMISTRY 15, 095701 (2005)
Machon, Reich, Telg, Maultzsch, Ordejón, and Thomsen:
Strength of radial breathing mode in single-walled carbon nanotubes;
PHYSICAL REVIEW B 71, 035416 (2005)
Perruchas, Fraxedas, Canadell, Auban-Senzier, and Batail:
Monoclinic polymorphs of Bechgaard and Fabre salts;
ADVANCED MATERIALS 17, 035416 (2005)
Alemany, Llunell, and Canadell:
Electronic structure of Li2Ga and Li9Al4, two solids containinginfinite and uniform zigzag chains;
INORGANIC CHEMISTRY 44, 035416 (2005)
2004
Canadell, Almeida, and Brooks:
Electronic band structure of alpha-(Per)(2)M(mnt)(2) compounds;
EUROPEAN PHYSICAL JOURNAL B 42, 035416 (2004)
Sanchez-Portal, Ordejón, and Canadell:
Computing the properties of materials from first principles with SIESTA;
PRINCIPLES AND APPLICATIONS OF DENSITY IN INORGANIC CHEMISTRY II 113, 035416 (2004)
Coronado, Galan-Mascaros, Gomez-García, Murcia-Martinez, and Canadell:
A chiral molecular conductor: Synthesis, structure, and physicalproperties of [ET](3)[Sb-2(L-tart)(2)]center dot CH3CN (ET =Bis(ethylendithio)tetrathiafulvalene; L-tart = (2R,3R)-(+)-tartrate);
INORGANIC CHEMISTRY 43, 035416 (2004)
El-Mellouhi, Mousseau, and Ordejón:
Sampling the diffusion paths of a neutral vacancy in silicon withquantum mechanical calculations;
PHYSICAL REVIEW B 70, 205202 (2004)
Cabana, Ling, Oro-Sole, Gautier, Tobias, Adams, Canadell, and Palacin:
Antifluorite-type lithium chromium oxide nitrides: Synthesis,structure, order, and electrochemical properties;
INORGANIC CHEMISTRY 43, 205202 (2004)
Dresselhaus, Dresselhaus, Charlier, and Hernández:
Electronic, thermal and mechanical properties of carbon nanotubes;
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES 362, 205202 (2004)
Manjon, Segura, Munoz-Sanjose, Tobias, Ordejón, and Canadell:
Band structure of indium selenide investigated by intrinsicphotoluminescence under high pressure;
PHYSICAL REVIEW B 70, 125201 (2004)
Llusar, Uriel, Vicent, Clemente-Juan, Coronado, Gomez-García, Braida, and Canadell:
Single-component magnetic conductors based on MO3S7 trinuclear clusterswith outer dithiolate ligands;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126, 125201 (2004)
Baudron, Avarvari, Canadell, Auban-Senzier, and Batail:
Structural isomerism in crystals of redox-active secondaryortho-diamides: The role of competing intra- and intermolecularhydrogen bonds in directing crystalline topologies;
CHEMISTRY-A EUROPEAN JOURNAL 10, 125201 (2004)
Avarvari, Fourmigue, and Canadell:
Electron-rich organoantimony(III) dithiolate complexes;
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 10, 125201 (2004)
Jensen, Blase, and Ordejón:
First principles study of gold adsorption and diffusion on graphite;
SURFACE SCIENCE 564, 125201 (2004)
Ponou, Fassler, Tobias, Canadell, Cho, and Sevov:
Synthesis, characterization, and electronic structure of Ba5In4Bi5: Anacentric and one-electron deficient phase;
CHEMISTRY-A EUROPEAN JOURNAL 10, 125201 (2004)
Shevyakova, Buravov, Tkacheva, Zorina, Khasanov, Simonov, Yamada, Canadell, Shibaeva, and Yagubskii:
New organic metals based on BDH-TTP radical cation salts with thephotochromic nitroprusside anion [FeNO(CN)(5)](2-);
ADVANCED FUNCTIONAL MATERIALS 14, 125201 (2004)
Gali, Deak, Rauls, Ordejón, Carlsson, Ivanov, Son, Janzen, and Choyke:
Antisites as possible origin of irradiation induced photoluminescencecenters in SiC: A theoretical study on clusters of antisites and carboninterstitials in 4H-SiC;
SILICON CARBIDE AND RELATED MATERIALS 2003, PTS 1 AND 2 457-460, 125201 (2004)
Rurali, Wachowicz, Ordejón, Godignon, Rebollo, and Hyldgaard:
First-principles study of O adsorption at SiC surface;
SILICON CARBIDE AND RELATED MATERIALS 2003, PTS 1 AND 2 457-460, 125201 (2004)
Kaczmarski, Rurali, and Hernández:
Reversible scaling simulations of the melting transition in silicon;
PHYSICAL REVIEW B 69, 214105 (2004)
Adams, Moretzki, and Canadell:
Global instability index optimizations for the localization of mobileprotons;
SOLID STATE IONICS 168, 214105 (2004)
Scherlis, Lee, Rovira, Adams, Nieminen, Ordejón, and Canadell:
Concerning the origin of superstructures in hydrogen molybdenum bronzesHxMoO3;
SOLID STATE IONICS 168, 214105 (2004)
Kazheva, Canadell, Kushch, Aleksandrov, Chekhlov, Buravov, and Dyachenko:
New molecular conductors based on EDT with anionic complexes ofrare-earth elements: (EDT)(2)[Ho(NCS)(4)(H2O)(4)] and(EDT)(3)[Y(NO3)(5)];
SYNTHETIC METALS 143, 214105 (2004)
Audouard, Laukhin, Brossard, Prokhorova, Yagubskii, and Canadell:
Combination frequencies of magnetic oscillations in beta''-(BEDT-TTF)(4)(NH4)[Fe(C2O4)(3)]center dot DMF;
PHYSICAL REVIEW B 69, 144523 (2004)
Rurali, Hernández, Godignon, Rebollo, and Ordejón:
First-principles studies of the diffusion of B impurities and vacanciesin SiC;
PHYSICAL REVIEW B 69, 125203 (2004)
Laukhin, Audouard, Brossard, Prokhorova, Yagubskii, and Canadell:
Magnetic oscillations in beta ''-(BEDT-TTF)(4)(NH4)[Fe(C2O4)(3)]centerdot DMF: Fermi surface study and frequency mixing;
PHYSICA B-CONDENSED MATTER 346, 125203 (2004)
Shibaeva, Khasanov, Zorina, Simonov, Shevyakova, Kushch, Buravov, Yagubskii, Baudron, Meziere, Batail, Canadell, and Yamada:
Exploitation of the photochromic nitroprusside anion [FeNO(CN)(5)](2-)as counterion for constructing molecular conductors: The first radicalcation salts based on BDH-TTP and the amide functionalized derivativesof EDT-TTF;
JOURNAL DE PHYSIQUE IV 114, 125203 (2004)
Fu, Willaime, and Ordejón:
Stability and mobility of mono- and di-interstitials in alpha-Fe;
PHYSICAL REVIEW LETTERS 92, 175503 (2004)
Maultzsch, Reich, Thomsen, Requardt, and Ordejón:
Phonon dispersion in graphite;
PHYSICAL REVIEW LETTERS 92, 075501 (2004)
Banhart, Hernández, and Terrones:
Comment on "Extreme superheating and supercooling of encapsulatedmetals in fullerenelike shells" - Reply;
PHYSICAL REVIEW LETTERS 92, 139602 (2004)
Rousseau, Gener, and Canadell:
Step-by-step construction of the electronic structure of molecularconductors: Conceptual aspects and applications;
ADVANCED FUNCTIONAL MATERIALS 14, 139602 (2004)
Curreli, Deplano, Mercuri, Pilia, Serpe, Schlueter, Whited, Geiser, Coronado, Gomez-García, and Canadell:
Synthesis, crystal structure, and physical properties of(BEDT-TTF)[Ni(tdas)(2)] (BEDT-TTF =bis(ethylenedithio)tetrathiafulvalene;tdas=1,2,5-thiadiazole-3,4-dithiolate): First monomeric [Ni(tdas)2](-)monoanion;
INORGANIC CHEMISTRY 43, 139602 (2004)
Blase, and Ordejón:
Dynamical screening and absorption within a strictly localized basisimplementation of time-dependent LDA: From small clusters and moleculesto aza-fullerenes;
PHYSICAL REVIEW B 69, 085111 (2004)
Atta-Fynn, Biswas, Ordejón, and Drabold:
Systematic study of electron localization in an amorphous semiconductor;
PHYSICAL REVIEW B 69, 085207 (2004)
Yagubskii, Shibaeva, and Canadell:
Comments on the paper "Infrared reflectance spectra of the organicconductor (BEDT-TTF)(4)K[Fe(CN)(5)NO](2)" by R. Swietlik, B. Zhang,Y.X. Yao, H.X. Li, D.B. Zhu, published in synthetic metals 129 (2002)95-100.;
SYNTHETIC METALS 140, 085207 (2004)
Craig, Warren, Dove, Gale, Sanchez-Portal, Ordejón, Soler, and Artacho:
Simulations of minerals using density-functional theory based on atomicorbitals for linear scaling;
PHYSICS AND CHEMISTRY OF MINERALS 31, 085207 (2004)
Akutsu, Akutsu-Sato, Turner, Day, Canadell, Firth, Clark, Yamada, and Nakatsuji:
Superstructures of donor packing arrangements in a series of molecularcharge transfer salts;
CHEMICAL COMMUNICATIONS 340, 085207 (2004)
Devic, Canadell, Auban-Senzier, and Batail:
(EDT-TTF-I-2)(2)PbI3 center dot H2O: an ambient pressure metal with abeta ' donor slab topology;
JOURNAL OF MATERIALS CHEMISTRY 14, 085207 (2004)
2003
Deak, Gali, Knaup, Hajnal, Frauenheim, Ordejón, and Choyke:
Defects of the SiC/SiO2 interface: energetics of the elementary stepsof the oxidation reaction;
PHYSICA B-CONDENSED MATTER 340, 085207 (2003)
Fraxedas, Lee, Jimenez, Gago, Nieminen, Ordejón, and Canadell:
Characterization of the unoccupied and partially occupied states ofTTF-TCNQ by XANES and first-principles calculations;
PHYSICAL REVIEW B 68, 195115 (2003)
Oliva, Llunell, Alemany, and Canadell:
Quantitative vs. qualitative approaches to the electronic structure ofsolids;
JOURNAL OF SOLID STATE CHEMISTRY 176, 195115 (2003)
Crespo, Scherlis, Marti, Ordejón, Roitberg, and Estrin:
A DFT-based QM-MM approach designed for the treatment of largemolecular systems: Application to chorismate mutase;
JOURNAL OF PHYSICAL CHEMISTRY B 107, 195115 (2003)
Rurali, and Hernández:
TROCADERO: a multiple-algorithm multiple-model atomistic simulationprogram;
COMPUTATIONAL MATERIALS SCIENCE 28, 195115 (2003)
Gali, Deak, Ordejón, Son, Janzen, and Choyke:
Aggregation of carbon interstitials in silicon carbide: A theoreticalstudy;
PHYSICAL REVIEW B 68, 125201 (2003)
Baudron, Avarvari, Batail, Coulon, Clerac, Canadell, and Auban-Senzier:
Singular crystalline beta '-Layered topologies directed by ribbons ofself-complementary amide center dot center dot center dot amide ringmotifs in [EDT-TTF-(CONH2)(2)](2)X (X = HSO4-, ClO4-, ReO4-, AsF6-):Coupled activation of ribbon curvature, electron interactions, andmagnetic susceptibility;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125, 125201 (2003)
Valencia, Romero, Hernández, Terrones, and Terrones:
Theoretical characterization of several models of nanoporous carbon;
NEW JOURNAL OF PHYSICS 5, 123 (2003)
Canto, Ordejón, Cheng, Cooper, and Pez:
First-principles molecular dynamics study of the stretching frequenciesof hydrogen molecules in carbon nanotubes;
NEW JOURNAL OF PHYSICS 5, 124 (2003)
Deak, Gali, Solyom, Ordejón, Kamaras, and Battistig:
Studies of boron-interstitial clusters in Si;
JOURNAL OF PHYSICS-CONDENSED MATTER 15, 124 (2003)
Deak, Gali, Hajnal, Frauenheim, Son, Janzen, Choyke, and Ordejón:
A cause for SiC/SiO2 interface states: The site selection of oxygen inSiC;
SILICON CARBIDE AND RELATED MATERIALS - 2002 433-4, 124 (2002)
Rurali, Hernández, Godignon, Rebollo, and Ordejón:
First-principles studies of N and P dopant interactions in SiC:Implications for co-doping;
SILICON CARBIDE AND RELATED MATERIALS - 2002 433-4, 124 (2002)
Hernández, Meunier, Smith, Rurali, Terrones, Nardelli, Terrones, Luzzi, and Charlier:
Fullerene coalescence in nanopeapods: A path to novel tubular carbon;
NANO LETTERS 3, 124 (2003)
Heuze, Fourmigue, Batail, Coulon, Clerac, Canadell, Auban-Senzier, Ravy, and Jerome:
A genuine quarter-filled band Mott insulator, (EDT-TTF-CONMe2)(2)AsF6:Where the chemistry and physics of weak intermolecular interactions actin unison;
ADVANCED MATERIALS 15, 124 (2003)
Marti, Scherlis, Doctorovich, Ordejón, and Estrin:
Modulation of the NO trans effect in heme proteins: implications forthe activation of soluble guanylate cyclase;
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY 8, 124 (2003)
Artacho, Machado, Sanchez-Portal, Ordejón, and Soler:
Electrons in dry DNA from density functional calculations;
MOLECULAR PHYSICS 101, 124 (2003)
Marcos, Alonso, Lopez, and Hernández:
Tight binding studies of exohedral silicon doped C-60;
COMPOSITES SCIENCE AND TECHNOLOGY 63, 124 (2003)
Baudron, Batail, Rovira, Canadell, and Clerac:
Interdependence of redox state, hydrogen bonding, anion recognition andcharge partition in crystals of (EDT-TTF-CONHMe)(6) [Re6Se8(CN)(6)](CH3CN)(2)(CH2Cl2);
CHEMICAL COMMUNICATIONS 63, 124 (2003)
Rurali, Godignon, Rebollo, Hernández, and Ordejón:
First-principles study of n-type dopants and their clustering in SiC;
APPLIED PHYSICS LETTERS 82, 124 (2003)
Lee, Nieminen, Ordejón, and Canadell:
First-principles characterization of the electronic structure of themolecular superconductor beta-(BEDT-TTF)(2)IBr2;
PHYSICAL REVIEW B 67, 180505 (2003)
Brandbyge, Stokbro, Taylor, Mozos, and Ordejón:
Origin of current-induced forces in an atomic gold wire: Afirst-principles study;
PHYSICAL REVIEW B 67, 193104 (2003)
Banhart, Hernández, and Terrones:
Extreme superheating and supercooling of encapsulated metals infullerenelike shells;
PHYSICAL REVIEW LETTERS 90, 185502 (2003)
Prokhorova, Khasanov, Zorina, Buravov, Tkacheva, Baskakov, Morgunov, Gener, Canadell, Shibaeva, and Yagubskii:
Molecular metals based on BEDT-TTF radical cation salts with magneticmetal oxalates as counterions: beta ''-(BEDT-TTF)(4)A[M(C2O4)(3)]centerdot DMF (A = NH4+, K+; M = Cr-III, Fe-III);
ADVANCED FUNCTIONAL MATERIALS 13, 185502 (2003)
Junquera, Zimmer, Ordejón, and Ghosez:
First-principles calculation of the band offset at BaO/BaTiO3 andSrO/SrTiO3 interfaces;
PHYSICAL REVIEW B 67, 155327 (2003)
Rodriguez-Fortea, and Canadell:
Localized versus delocalized bonding in the K5Bi4 metallic salt;
INORGANIC CHEMISTRY 42, 155327 (2003)
Shibaeva, Yagubskii, Canadell, Khasanova, Zorina, Kushch, Prokhorova, Shevyakova, Buravov, Tkacheva, and Gener:
Structure-properties relationships in organic molecular conductorsbased on radical cation salts with octahedral metal complexes ascounterions;
SYNTHETIC METALS 133, 155327 (2003)
Kazheva, Canadell, Kushch, and Dyachenko:
Crystal and electronic structure of new molecular semiconductors(ET)(5)[M(NCS)(6)NO3]center dot C2H5OH (M = Dy, Y, Ho) and(TMTSF)(3)[Y(NO3)(5)]center dot 2C(6)H(5)Cl;
SYNTHETIC METALS 133, 155327 (2003)
Kazheva, Canadell, Aleksandrov, Buravov, Kushch, and Dyachenko:
Crystal and electronic structures of a new metallic modification of the(ET)(2)[KHg(SCN)(4)];
SYNTHETIC METALS 133, 155327 (2003)
Devic, Evain, Moelo, Canadell, Auban-Senzier, Fourmigue, and Batail:
Single crystalline commensurate metallic assemblages of pi-slabs andCdl(2)-type layers: Synthesis and properties ofbeta-(EDT-TTF-l(2))(2)[Pb-5/6 square(1/6)l(2)](3) andbeta-(EDT-TTF-l(2))(2)[Pb2/3+xAg1/3-2x square(x)l(2)](3), x=0.05;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 125, 155327 (2003)
Rurali, Hernández, Godignon, Rebollo, and Ordejón:
First principles studies of neutral vacancies diffusion in SiC;
COMPUTATIONAL MATERIALS SCIENCE 27, 155327 (2003)
Stokbro, Taylor, Brandbyge, Mozos, and Ordejón:
Theoretical study of the nonlinear conductance of Di-thiol benzenecoupled to Au(111) surfaces via thiol and thiolate bonds;
COMPUTATIONAL MATERIALS SCIENCE 27, 155327 (2003)
Hernández:
Cell dynamics based on the metric tensor as extended variable forisothermal-isobaric molecular dynamics simulations;
COMPUTATIONAL MATERIALS SCIENCE 27, 155327 (2003)
Segura, Manjon, Errandonea, Pellicer-Porres, Munoz, Tobias, Ordejón, Canadell, San Miguel, and Sanchez-Portal:
Specific features of the electronic structure of III-VI layeredsemiconductors: recent results on structural and optical measurementsunder pressure and electronic structure calculations;
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 235, 155327 (2003)
Reich, Thomsen, and Ordejón:
Elastic properties and pressure-induced phase transitions ofsingle-walled carbon nanotubes;
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 235, 155327 (2003)
Mozos, Ordejón, Brandbyge, Taylor, and Stokbro:
Density functional theory calculations of quantum electron transport:carbon nanotubes-gold contacts;
ADVANCES IN QUANTUM CHEMISTRY, VOL 42 - DV-XA FOR ADVANCED NANO 42, 155327 (2003)
Quiros, Robach, Isern, Ordejón, and Ferrer:
Compressibility of CO adsorbed on Ni(111) from 10(-6) mbar to 1.2 barambient CO pressures investigated with X-ray diffraction;
SURFACE SCIENCE 522, 155327 (2003)
2002
Kazheva, Kushch, Dyachenko, and Canadell:
Rare-earth elements in molecular conductors: Crystal and electronicstructures;
JOURNAL OF SOLID STATE CHEMISTRY 168, 155327 (2002)
Shevyakova, Zorina, Khasanov, Buravov, Tkacheva, Shibaeva, Yagubskii, and Canadell:
The first mixed valence radical cation salts of BEDT-TTF with thephotochromic metal mononitrosyl complexes [RuNOX5](2-) (X=Br, Cl) ascounterions;
JOURNAL OF SOLID STATE CHEMISTRY 168, 155327 (2002)
Curreli, Deplano, Mercuri, Pilia, Serpe, Bigoli, Pellinghelli, Coronado, Gomez-García, and Canadell:
A new conducting molecular solid based on the magnetic [Ni(dmf)(6)](2+)cation and on [Ni(dsit)(2)](2)(2-)(dsit=1,3-dithiole-2-thione-4,5-diselenolate) showing an unprecedentedanion packing;
JOURNAL OF SOLID STATE CHEMISTRY 168, 155327 (2002)
Khasanov, Zorina, Shibaeva, Pesotskii, Kartsovnik, Veiros, and Canadell:
Molecular conductors based on radical cation hydrated halides: newcrystal phase of the (BEDT-TTF)(3)Br-2 center dot 2H(2)O organic metal;
SYNTHETIC METALS 131, 155327 (2002)
Machon, Reich, Thomsen, Sanchez-Portal, and Ordejón:
Ab initio calculations of the optical properties of 4-angstrom-diametersingle-walled nanotubes;
PHYSICAL REVIEW B 66, 155410 (2002)
Scherlis, Marti, Ordejón, and Estrin:
Environment effects on chemical reactivity of heme proteins;
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 90, 155410 (2002)
Dautel, Fourmigue, Canadell, and Auban-Senzier:
Fluorine segregation controls the solid-state organization andelectronic properties of Ni and Au dithiolene complexes: Stabilizationof a conducting single-component gold dithiolene complex;
ADVANCED FUNCTIONAL MATERIALS 12, 155410 (2002)
Lopes, Alves, Ribera, Mas-Torrent, Auban-Senzier, Canadell, Henriques, Almeida, Molins, Veciana, Rovira, and Jerome:
Electronic localization in an extreme 1-D conductor: the organic salt(TTDM-TTF)(2) [Au(mnt)(2)];
EUROPEAN PHYSICAL JOURNAL B 29, 155410 (2002)
Claeyssens, Allan, May, Ordejón, and Oliva:
Solid phosphorus carbide?;
CHEMICAL COMMUNICATIONS 29, 155410 (2002)
Justicia, Ordejón, Canto, Mozos, Fraxedas, Battiston, Gerbasi, and Figueras:
Designed self-doped titanium oxide thin films for efficientvisible-light photocatalysis;
ADVANCED MATERIALS 14, 155410 (2002)
Rurali, Godignon, Rebollo, Ordejón, and Hernández:
Theoretical evidence for the kick-out mechanism for B diffusion in SiC;
APPLIED PHYSICS LETTERS 81, 155410 (2002)
Kazheva, Canadell, Shilov, Abashev, Tenishev, and Dyachenko:
Crystal and electronic structures of new molecular semiconductors withtrinitroresorcinol anions;
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 13, 155410 (2002)
Llop, Vinas, Oliva, Teixidor, Flores, Kivekas, and Sillanpaa:
Modulation of the C-C distance in disubstituted 1,2-R-2-o-carboranes.Crystal structure of closo 1,2-(SPh)(2)-1,2-C2B10H10;
JOURNAL OF ORGANOMETALLIC CHEMISTRY 657, 155410 (2002)
Oliva, and Canadell:
Possible nonactivated conductivity of the low-dimensional ternarynitride Ca2GeN2;
INORGANIC CHEMISTRY 41, 155410 (2002)
Gautier, Andersen, Gougeon, Halet, Canadell, and Martin:
Electronic structure, electrical and magnetic properties of RMo8O14compounds (R = La, Ce, Pr, Nd, Sm) containing bicapped Mo-8 clusters;
INORGANIC CHEMISTRY 41, 155410 (2002)
Deluzet, Rousseau, Guilbaud, Granger, Boubekeur, Batail, Canadell, Auban-Senzier, and Jerome:
An in-depth correlation of the perturbation of the organic-inorganicinterface topology, electronic structure, and transport propertieswithin an extended series of 21 metallic pseudopolymorphs, beta''-(BEDT-TTF)(4)center dot(guest)(n)center dot[Re(6)Q(6)Cl(8)], (Q = S,Se);
CHEMISTRY-A EUROPEAN JOURNAL 8, 155410 (2002)
Mas-Torrent, Ribera, Tkacheva, Mata, Molins, Vidal-Gancedo, Khasanov, Zorina, Shibaeva, Wojciechowski, Ulanski, Wurst, Veciana, Laukhin, Canadell, Laukhina, and Rovira:
New molecular conductors based on ETEDT-TTF trihalides: From singlecrystals to conducting layers of nanocrystals;
CHEMISTRY OF MATERIALS 14, 155410 (2002)
Rurali, Hernández, Godignon, Rebollo, and Ordejón:
Ab initio calculations of B diffusion in SiC;
SILICON CARBIDE AND RELATED MATERIALS 2001, PTS 1 AND 2, PROCEEDINGS 389-3, 155410 (2002)
Reich, Maultzsch, Thomsen, and Ordejón:
Tight-binding description of graphene;
PHYSICAL REVIEW B 66, 035412 (2002)
Mozos, Ordejón, and Canadell:
First-principles study of the blue bronze K0.3MoO3;
PHYSICAL REVIEW B 65, 233105 (2002)
Mozos, Ordejón, Brandbyge, Taylor, and Stokbro:
Simulations of quantum transport in nanoscale systems: application toatomic gold and silver wires;
NANOTECHNOLOGY 13, 233105 (2002)
Kazheva, Canadell, Aleksandrov, Kushch, and Dyachenko:
Crystal and electronic structure of a new metallic modification of(ET)(2)[KHg(SCN)(4)];
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 58, 233105 (2002)
Zorina, Gener, Khasanov, Shibaeva, Canadell, Kushch, and Yagubskii:
Crystal and electronic structures of the radical cation salt based onEDT-TTF and the photochromic nitroprusside anion,(EDT-TTF)(3)[Fe(CN)(5)NO];
SYNTHETIC METALS 128, 233105 (2002)
Postnikov, Entel, and Ordejón:
SnO2: Bulk and surface simulations by an ab initio numerical localorbitals method;
PHASE TRANSITIONS 75, 233105 (2002)
Brandbyge, Mozos, Ordejón, Taylor, and Stokbro:
Density-functional method for nonequilibrium electron transport;
PHYSICAL REVIEW B 65, 165401 (2002)
Reich, Thomsen, and Ordejón:
Elastic properties of carbon nanotubes under hydrostatic pressure;
PHYSICAL REVIEW B 65, 153407 (2002)
Reich, Thomsen, and Ordejón:
Electronic band structure of isolated and bundled carbon nanotubes;
PHYSICAL REVIEW B 65, 155411 (2002)
Soler, Artacho, Gale, García, Junquera, Ordejón, and Sanchez-Portal:
The SIESTA method for ab initio order-N materials simulation;
JOURNAL OF PHYSICS-CONDENSED MATTER 14, 155411 (2002)
Alonso, Garriga, Rincon, Hernández, and Leon:
Optical functions of chalcopyrite CuGaxIn1-xSe2 alloys;
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 74, 155411 (2002)
Sanchez-Royo, Pellicer-Porres, Segura, Munoz-Sanjose, Tobias, Ordejón, Canadell, and Huttel:
Angle-resolved photoemission study and first-principles calculation ofthe electronic structure of GaTe;
PHYSICAL REVIEW B 65, 115201 (2002)
Rovira, Novoa, Mozos, Ordejón, and Canadell:
First-principles study of the neutral molecular metal Ni(tmdt)(2);
PHYSICAL REVIEW B 65, 081104 (2002)
Thomsen, Reich, and Ordejón:
Ab initio determination of the phonon deformation potentials of graphene;
PHYSICAL REVIEW B 65, 073403 (2002)
Pruneda, Estreicher, Junquera, Ferrer, and Ordejón:
Ab initio local vibrational modes of light impurities in silicon;
PHYSICAL REVIEW B 65, 075210 (2002)
Khasanov, Perez-Benitez, Narymbetov, Zorina, Shibaeva, Singleton, Klehe, Laukhin, Vidal-Gancedo, Veciana, Canadell, and Rovira:
Interesting transport and magnetic properties in a new family ofmolecular materials based on the organic donor BET-TTF and theperrhenate anion;
JOURNAL OF MATERIALS CHEMISTRY 12, 075210 (2002)
Lyubovskii, Pesotskii, Gener, Rousseau, Canadell, Perenboom, Nizhankovskii, Zhilyaeva, Bogdanova, and Lyubovskaya:
Characterization of the Fermi surface of(BEDO-TTF)(5)-[CsHg(SCN)(4)](2) by magnetoresistance measurements andtight-binding band structure calculations;
JOURNAL OF MATERIALS CHEMISTRY 12, 075210 (2002)
Abashev, Gritsenko, Kazheva, Tenishev, Canadell, and Dyachenko:
Synthesis, electronic and crystal structure of a new organicsemiconductor tetramethyltetrathiafulvalene-trinitroresorcinol (2 : 1),(TMTTF)(2)(C6H2N3O8);
ZEITSCHRIFT FUR KRISTALLOGRAPHIE 216, 075210 (2001)
Estreicher, Fedders, and Ordejón:
The fascinating dynamics of defects in silicon;
PHYSICA B-CONDENSED MATTER 308, 075210 (2001)
Pruneda, Junquera, Ferrer, Ordejón, and Estreicher:
Vibrational properties of H-related defects in silicon;
PHYSICA B-CONDENSED MATTER 308, 075210 (2001)
Estreicher, McAfee, Fedders, Pruneda, and Ordejón:
The strange behavior of interstitial H-2 molecules Si and GaAs;
PHYSICA B-CONDENSED MATTER 308, 075210 (2001)
Kazheva, Canadell, Aleksandrov, Kushch, and Dyachenko:
Quasi-three-dimensional network of molecular interactions andelectronic structure of a new organic semiconductor, ET(NCS)(0.77);
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 58, 075210 (2002)
2001
Gharaibeh, Estreicher, Fedders, and Ordejón:
Self-interstitial-hydrogen complexes in Si;
PHYSICAL REVIEW B 64, 235211 (2001)
Vinas, Barbera, Oliva, Teixidor, Welch, and Rosair:
Are halocarboranes suitable for substitution reactions? The case for3-I-1,2-closo-C2B10H11: Molecular orbital calculations,aryldehalogenation reactions, B-11 NMR interpretation ofcloso-carboranes, and molecular structures of1-Ph-3-Br-1,2-closo-C2B10H10 and 3-Ph-1,2-closo-C2B10H11;
INORGANIC CHEMISTRY 40, 235211 (2001)
Kotov, Buravov, Yagubskii, Khasanov, Zorina, Shibaeva, and Canadell:
Comparative study of BEDT TTF and Ni(dddt)(2) electroconducting saltswith the HXO4 (X = Se, S) anions;
SYNTHETIC METALS 124, 235211 (2001)
Kazheva, Gener, Gritsenko, Kushch, Canadell, and Dyachenko:
Crystal and electronic structure of new organic semiconductors withrare-earth metal counter-anions;
MENDELEEV COMMUNICATIONS 124, 235211 (2001)
Devic, Bertran, Domercq, Canadell, Avarvari, Auban-Senzier, and Fourmigue:
Cation radical salts of cyano(ethylenedithio)tetrathiafulvalene withhalogenated anions: annihilation of the CN center dot center dot centerdot Hal interaction and stabilisation of conducting, antiferromagneticsquare or chain-type salts;
NEW JOURNAL OF CHEMISTRY 25, 235211 (2001)
Estreicher, West, and Ordejón:
Copper-defect and copper-impurity interactions in silicon;
GETTERING AND DEFECT ENGINEERING IN SEMICONDUCTOR TECHNOLOGY 82-84, 235211 (2002)
Reich, Thomsen, and Ordejón:
Phonon eigenvectors of chiral nanotubes;
PHYSICAL REVIEW B 64, 195416 (2001)
Hernández:
Metric-tensor flexible-cell algorithm for isothermal-isobaric moleculardynamics simulations;
JOURNAL OF CHEMICAL PHYSICS 115, 195416 (2001)
Farajian, Mikami, Ordejón, and Tanabe:
Ring closure in dioxin formation process: An ab initio moleculardynamics study;
JOURNAL OF CHEMICAL PHYSICS 115, 195416 (2001)
Junquera, Weht, and Ordejón:
Surface electronic structure of metastable FeSi(CsCl)(111);
SURFACE SCIENCE 482, 195416 (2001)
Estreicher, Wells, Fedders, and Ordejón:
Dynamics of interstitial hydrogen molecules in crystalline silicon;
JOURNAL OF PHYSICS-CONDENSED MATTER 13, 195416 (2001)
Ordejón, Soler, Artacho, Javier, Sanchez-Portal, Alberto, and Gale:
Linear scaling DFT calculations with numerical atomic orbitals.;
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221, 195416 (2001)
Clemente-Leon, Coronado, Galan-Mascaros, Gimenez-Saiz, Gomez-García, Ribera, Vidal-Gancedo, Rovira, Canadell, and Laukhin:
Hybrid molecular materials based upon organic pi-electron donors andmetal complexes. Radical salts of bis(ethylenethia)tetrathiafulvalene(BET-TTF) with the octahedral anions hexacyanoferrate(III) andnitroprusside. The first kappa phase in the BET-TTF family;
INORGANIC CHEMISTRY 40, 195416 (2001)
Garzon, Artacho, Beltran, García, Junquera, Michaelian, Ordejón, Rovira, Sanchez-Portal, and Soler:
Hybrid DNA-gold nanostructured materials: an ab initio approach;
NANOTECHNOLOGY 12, 195416 (2001)
Dautel, Fourmigue, and Canadell:
Activation of C-H center dot center dot center dot Halogen (Cl, Ar, andI) hydrogen bonds at the organic/inorganic interface in fluorinatedtetrathiafulvalenes salts;
CHEMISTRY-A EUROPEAN JOURNAL 7, 195416 (2001)
Laukhin, Perez-Benitez, Rovira, Veciana, Canadell, Klehe, and Singleton:
Unconventional pressure and magnetic field effect on the ground stateof the organic quasi-2D metal (BET)(9)(ReO4)(4)center dot 2THF;
SYNTHETIC METALS 120, 195416 (2001)
Diéguez, Alemany, Rey, Ordejón, and Gallego:
Density-functional calculations of the structures, binding energies,and magnetic moments of Fe clusters with 2 to 17;
PHYSICAL REVIEW B 6320, 205407 (2001)
Hernández, Ordejón, and Terrones:
Fullerene growth and the role of nonclassical isomers;
PHYSICAL REVIEW B 6319, 193403 (2001)
Seifert, Kohler, Urbassek, Hernández, and Frauenheim:
Tubular structures of silicon;
PHYSICAL REVIEW B 6319, 193409 (2001)
Shevlin, Fisher, and Hernández:
Series of (nX2) Si-rich reconstructions of beta-SiC(001): A prospectiveatomic wire;
PHYSICAL REVIEW B 6319, 195306 (2001)
Domercq, Devic, Fourmigue, Auban-Senzier, and Canadell:
Hal center dot center dot center dot Hal interactions in a series ofthree isostructural salts of halogenated tetrathiafulvalenes.Contribution of the halogen atoms to the HOMO-HOMO overlap interactions;
JOURNAL OF MATERIALS CHEMISTRY 11, 195306 (2001)
Rincon, Hernández, Alonso, Garriga, Wasim, Rincon, and Leon:
Optical transitions near the band edge in bulk CuInxGa1-xSe2 fromellipsometric measurements;
MATERIALS CHEMISTRY AND PHYSICS 70, 195306 (2001)
Sanvito, Ordejón, and Hill:
First-principles study of the origin and nature of ferromagnetism inGa1-xMnxAs;
PHYSICAL REVIEW B 63, 165206 (2001)
Manjon, Errandonea, Segura, Munoz, Tobias, Ordejón, and Canadell:
Experimental and theoretical study of band structure of InSe andIn1-xGaxSe (x < 0.2) under high pressure: Direct to indirect crossovers;
PHYSICAL REVIEW B 63, 125330 (2001)
Bohm, Schulte, Hernández, and Ramirez:
Electrons and nuclei of ethylene isomers; a Feynman path integral-abinitio study;
CHEMICAL PHYSICS 264, 125330 (2001)
Fu, Weissmann, Machado, and Ordejón:
Ab initio study of silicon-multisubstituted neutral and chargedfullerenes;
PHYSICAL REVIEW B 6308, 085411 (2001)
Alder, Butts, Orpen, Read, and Oliva:
Superbasic bridgehead diphosphines: the effects of strain andintrabridgehead P center dot center dot center dot P bonding onphosphine basicity;
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 6308, 085411 (2001)
Narymbetov, Canadell, Togonidze, Khasanov, Zorina, Shibaeva, and Kobayashi:
First-order phase transition in the organic metalkappa-(BETS)(2)C(CN)(3);
JOURNAL OF MATERIALS CHEMISTRY 11, 085411 (2001)
Estreicher, Gharaibeh, Fedders, and Ordejón:
Unexpected dynamics for self-interstitial clusters in silicon;
PHYSICAL REVIEW LETTERS 86, 085411 (2001)
Canadell, Ordejón, Artacho, Sanchez-Portal, García, and Soler:
Interplay between theory and experiment in solid state inorganicchemistry;
JOURNAL OF MATERIALS CHEMISTRY 11, 085411 (2001)
2000
Oliva, and Vinas:
Electronic structure and assignment of experimental B-11 nuclei NMRsignals in the ortho-carborane 1,2-(SH)(2)-1,2-C2B10H10 by ab initiocalculations;
JOURNAL OF MOLECULAR STRUCTURE 556, 085411 (2000)
Oliva, Ordejón, and Canadell:
Electronic structure of monoclinic TeMo5O16: Prediction ofsemiconducting behavior;
PHYSICAL REVIEW B 62, 085411 (2000)
Serrano, Rubio, Hernández, Munoz, and Mujica:
Theoretical study of the relative stability of structural phases ingroup-III nitrides at high pressures;
PHYSICAL REVIEW B 62, 085411 (2000)
Garzon, Rovira, Michaelian, Beltran, Ordejón, Junquera, Sanchez-Portal, Artacho, and Soler:
Do thiols merely passivate gold nanoclusters?;
PHYSICAL REVIEW LETTERS 85, 085411 (2000)
Clemente-Leon, Coronado, Galan-Mascaros, Gomez-García, and Canadell:
Hybrid molecular materials based upon the photochromic nitroprussidecomplex, [Fe(CN)(5)NO](2-), and organic pi-electron donors. Synthesis,structure, and properties of the radical salt (TTF)(7)[Fe(CN)(5)NO](2)(TTF = tetrathiafulvalene);
INORGANIC CHEMISTRY 39, 085411 (2000)
Plazanet, Johnson, Gale, Yildirim, Kearley, Fernandez-Diaz, Sanchez-Portal, Artacho, Soler, Ordejón, García, and Trommsdorff:
The structure and dynamics of crystalline durene by neutron scatteringand numerical modelling using density functional methods;
CHEMICAL PHYSICS 261, 085411 (2000)
Kockerling, and Canadell:
Electronic structures of M21S8 (M = Nb, Zr) and (M,M ')(21)S-8 (M, M '= Hf, Ti; NB, Ta) phases and reasons for variations in the metal siteoccupations;
INORGANIC CHEMISTRY 39, 085411 (2000)
Pascual, Gomez-Herrero, Baro, Sanchez-Portal, Artacho, Ordejón, and Soler:
Comment on "identifying molecular orientation of individual C-60 on aSi(111)-(7 X 7) surface";
PHYSICAL REVIEW LETTERS 85, 085411 (2000)
Burgos, Halac, Weht, Bonadeo, Artacho, and Ordejón:
New superhard phases for three-dimensional C-60-based fullerites;
PHYSICAL REVIEW LETTERS 85, 085411 (2000)
Bohm, Schulte, Ramirez, and Hernández:
Addendum to isotope effect in the Mott transition: A prediction on thebasis of molecular all-quantum simulations;
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 220, 085411 (2000)
Meziere, Fourmigue, Canadell, Clerac, Bechgaard, and Auban-Senzier:
Mixed-valence, layered, cation radical salts of the ethane-bridgeddimeric tetrathiafulvalene [(EDT-TTF-CH2-)(2)(center dot+)][X-][THF](0.5), X- = FeCl4-, GaCl4-;
CHEMISTRY OF MATERIALS 12, 085411 (2000)
Zorina, Khasanov, Shibaeva, Gener, Rousseau, Canadell, Kushch, Yagubskii, Drozdova, and Yakushi:
A new stable organic metal based on the BEDO-TTF donor and the doublycharged nitroprusside anion, (BEDO-TTF)(4)[Fe(CN)(5)NO];
JOURNAL OF MATERIALS CHEMISTRY 10, 085411 (2000)
Hernández, Ordejón, Boustani, Rubio, and Alonso:
Tight binding molecular dynamics studies of boron assisted nanotubegrowth;
JOURNAL OF CHEMICAL PHYSICS 113, 085411 (2000)
Oliva, Weht, Ordejón, and Canadell:
Electronic structure of the superconducting layered ternary nitridesCaTaN2 and CaNbN2;
PHYSICAL REVIEW B 62, 085411 (2000)
Heuze, Meziere, Fourmigue, Batail, Coulon, Canadell, Auban-Senzier, and Jerome:
An efficient, redox-enhanced pair of hydrogen-bond tweezers forchloride anion recognition, a key synthon in the construction of anovel type of organic metal based on the secondary amide-functionalizedethylenedithiotetrathiafulvalene, beta ''-(EDT-TTF-CONHMe)(2)[Cl centerdot H2O];
CHEMISTRY OF MATERIALS 12, 085411 (2000)
Bohm, Schulte, Ramirez, and Hernández:
Isotope effect in the Mott transition; a prediction on the basis ofmolecular all-quantum simulations;
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 219, 085411 (2000)
Izquierdo, Vega, Balbas, Sanchez-Portal, Junquera, Artacho, Soler, and Ordejón:
Systematic ab initio study of the electronic and magnetic properties ofdifferent pure and mixed iron systems;
PHYSICAL REVIEW B 61, 085411 (2000)
Pascual, Gomez-Herrero, Rogero, Baro, Sanchez-Portal, Artacho, Ordejón, and Soler:
Seeing molecular orbitals;
CHEMICAL PHYSICS LETTERS 321, 085411 (2000)
Deluzet, Batail, Misaki, Auban-Senzier, and Canadell:
Donor slab robustness and band filling variations in BDT-TTP-basedmolecular conductors: beta-(BDT-TTP)(6)[Re6S6Cl8]centerdot(CH2Cl-CHCl2)(2) and beta-(BDT-TTP)(6)[Mo6Cl14]centerdot(CH2Cl-CHCl2)(2);
ADVANCED MATERIALS 12, 085411 (2000)
Soler, Beltran, Michaelian, Garzon, Ordejón, Sanchez-Portal, and Artacho:
Metallic bonding and cluster structure;
PHYSICAL REVIEW B 61, 085411 (2000)
Terrones, Terrones, Hernández, Grobert, Charlier, and Ajayan:
New metallic allotropes of planar and tubular carbon;
PHYSICAL REVIEW LETTERS 84, 085411 (2000)
Ordejón:
Linear scaling ab initio calculations in nanoscale materials with SIESTA;
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 217, 085411 (2000)
Laukhina, Ribera, Vidal-Gancedo, Khasanov, Zorina, Shibaeva, Canadell, Laukhin, Honold, Nam, Singleton, Veciana, and Rovira:
Halides of BET-TTF: Novel hydrated molecular metals;
ADVANCED MATERIALS 12, 085411 (2000)
1999
Alder, Blake, and Oliva:
Diaminocarbenes; Calculation of barriers to rotation about C-carbene-Nbonds, barriers to dimerization, proton affinities, and C-13 NMR shifts;
JOURNAL OF PHYSICAL CHEMISTRY A 103, 085411 (1999)
Oliva:
Transition states in modern valence-bond theory: application to theCope rearrangement;
THEORETICAL CHEMISTRY ACCOUNTS 103, 085411 (1999)
Sanchez-Portal, Artacho, Junquera, Ordejón, García, and Soler:
Stiff monatomic gold wires with a spinning zigzag geometry;
PHYSICAL REVIEW LETTERS 83, 085411 (1999)
Heuze, Fourmigue, Batail, Canadell, and Auban-Senzier:
Directing the structures and collective electronic properties oforganic conductors: The interplay of pi-overlap interactions andhydrogen bonds;
CHEMISTRY-A EUROPEAN JOURNAL 5, 085411 (1999)
Vlassov, Palacin, Beltran-Porter, Oro-Sole, Canadell, Alemany, and Fuertes:
Chemical transport synthesis, electrochemical behavior, and electronicstructure of superconducting zirconium and hafnium nitride halides;
INORGANIC CHEMISTRY 38, 085411 (1999)
Prater, Pence, Clerac, Finniss, Campana, Auban-Senzier, Jerome, Canadell, and Dunbar:
A remarkable family of rhodium acetonitrile compounds spanning threeoxidation states and with nuclearities ranging from mononuclear anddinuclear to one-dimensional chains;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 121, 085411 (1999)
Alemany, and Canadell:
Te...Te interlayer interactions, Te -> metal electron transfer andelectrical conductivity in the MM ' Te-5 phases (M = Nb, M ' = Ni, Pd;M = Ta, M ' = Ni, Pt);
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 121, 085411 (1999)
Fourmigue, Meziere, Canadell, Zitoun, Bechgaard, and Auban-Senzier:
Covalent linking of beta-slabs of EDT-TTF moieties:Bis(ethylenedithiotetrathiafulvalenyl)-ethane and its 1 : 1 radicalcation salt with Au(CN)(2)(-);
ADVANCED MATERIALS 11, 085411 (1999)
Ribera, Rovira, Veciana, Tarres, Canadell, Rousseau, Molins, Mas, Schoeffel, Pouget, Morgado, Henriques, and Almeida:
The [(DT-TTF)(2)M(mnt)(2)] family of radical ion salts: From a spinladder to delocalised conduction electrons that interact with localisedmagnetic moments;
CHEMISTRY-A EUROPEAN JOURNAL 5, 085411 (1999)
Gener, Canadell, Khasanov, Zorina, Shibaeva, Kushch, and Yagubskii:
Band structure and Fermi surface of the (BEDT-TTF)(4)M[Fe(CN)(5)NO](2)(M = Na, K, Rb, ...) molecular metals containing the photochromicnitroprusside anion;
SOLID STATE COMMUNICATIONS 111, 085411 (1999)
Ribera, Rovira, Veciana, Tarres, Canadell, Rousseau, Molins, Mas, Schoeffel, Pouget, Morgado, Gama, Henriques, and Almeida:
The (DT-TTF)-M(mnt)(2) family of compounds;
SYNTHETIC METALS 102, 085411 (1999)
Laukhin, Ribera, Rovira, Veciana, Gener, Canadell, Togonidze, Khasanov, Shibaeva, Biberacher, Andres, and Kartsovnik:
New family of low-dimensional organic metals based on the asymmetricalmultisulfur donor ETEDT-TTF: transport and magnetotransport properties;
SYNTHETIC METALS 102, 085411 (1999)
Khasanov, Zorina, Shibaeva, Kushch, Yagubskii, Rousseau, Canadell, Barrans, Gaultier, and Chasseau:
Structural aspects of the phase transitions in (BEDO-TTF)(2)ReO4 centerdot H2O;
SYNTHETIC METALS 103, 085411 (1999)
Proust, Honold, Laukhin, Nam, Audouard, Brossard, Canadell, Singleton, Legros, and Kushch:
Fermi surface determination of (BEDO-TTF)(2)ReO4 center dot H2O;
SYNTHETIC METALS 103, 085411 (1999)
Togonidze, Kovalev, Kartsovnik, Canadell, Kushch, and Yagubskii:
Shubnikov-de Haas oscillations in a new stable organic metalkappa-(BETS)(2)C(CN)(3);
SYNTHETIC METALS 103, 085411 (1999)
Canadell:
Electronic structure of transition metal complex-based molecular metalsand superconductors;
COORDINATION CHEMISTRY REVIEWS 186, 085411 (1999)
Fuertes, Vlassov, Beltran-Porter, Alemany, Canadell, Casan-Pastor, and Palacin:
Crystal structure of the host lattices of the superconductors LixMNX (M= Zr, Hf; X = Cl, Br);
CHEMISTRY OF MATERIALS 11, 085411 (1999)
1998
de Biani, Alemany, and Canadell:
Concerning the resistivity anomaly in the layered pnictide oxideNa2Ti2Sb2O;
INORGANIC CHEMISTRY 37, 085411 (1998)
Boubekeur, Riccardi, Batail, and Canadell:
Crystal engineering and [C-H center dot center dot center dot O]hydrogen bonds at the organic/inorganic interface. The bi-continuoushybrid composite,kappa(2/3-3)-(EDT-TTF)(8){[Ca(H2O)(4)](2)(TeW6O24)center dot 7H(2)O}(2);
COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II FASCICULE C-CHIMIE 1, 085411 (1998)
Canadell:
Dimensionality and Fermi surface of low-dimensional Metals;
CHEMISTRY OF MATERIALS 10, 085411 (1998)
Narymbetov, Kushch, Zorina, Khasanov, Shibaeva, Togonidze, Kovalev, Kartsovnik, Buravov, Yagubskii, Canadell, Kobayashi, and Kobayashi:
A new stable organic metal: kappa-(BETS)(2)C(CN)(3). The firstkappa-type radical cation salt with a planar-triangular discreteorganic anion;
EUROPEAN PHYSICAL JOURNAL B 5, 085411 (1998)
Khasanov, Narymbetov, Zorina, Rozenberg, Shibaeva, Kushch, Yagubskii, Rousseau, and Canadell:
Concerning the first-order phase transition in the low-dimensionalorganic superconductor (BEDO-TTF)(2)ReO4 center dot H2O. Crystal andelectronic band structures below the phase transition (T=170 K);
EUROPEAN PHYSICAL JOURNAL B 1, 085411 (1998)
Rousseau, Figueras, and Canadell:
Electronic structure of the alpha-(BEDT-TTF)(2)MHg(XCN)(4) (M = Tl, K,NH4; X = S, Se) molecular metals: on the 1D vs. 2D character of thecharge carriers;
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 424, 085411 (1998)
1997
Seo, Ren, Whangbo, and Canadell:
Electronic band structure study of the transport properties of theintermetallic compounds ZrRuP and ZrRuSi;
INORGANIC CHEMISTRY 36, 085411 (1997)
Canadell:
Electronic structure of two-band molecular conductors;
NEW JOURNAL OF CHEMISTRY 21, 085411 (1997)
Rovira, Veciana, Ribera, Tarres, Canadell, Rousseau, Mas, Molins, Almeida, Henriques, Morgado, Schoeffel, and Pouget:
An organic spin-ladder molecular material;
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 36, 085411 (1997)
Alemany, Jobic, Brec, and Canadell:
Oxidation states, transport properties, and Te center dot center dotcenter dot Te short contacts in the ternary transition metal telluridesTa3Pd3Te14 and Ta4Pd3Te16;
INORGANIC CHEMISTRY 36, 085411 (1997)
Rousseau, Canadell, Alemany, Galvan, and Hoffmann:
Origin of the metal-to-insulator transition in H0.33MoO3;
INORGANIC CHEMISTRY 36, 085411 (1997)
Shibaeva, Khasanov, Rozenberg, Kushch, Yagubskii, and Canadell:
Crystal and band electronic structures of the semiconducting phase inthe radical cation salt (ET)(2)TlHg(Se1-xSxCN)(4) (x = 0.125);
CRYSTALLOGRAPHY REPORTS 42, 085411 (1997)
Liu, Chou, Abboud, Ward, Fanucci, Granroth, Canadell, Meisel, Talham, and Tanner:
Structure and physical properties of a new 1:1 cation-radical salt,zeta-(BEDT-TTF)PF6;
CHEMISTRY OF MATERIALS 9, 085411 (1997)
Sheldrick, Wachhold, Jobic, Brec, and Canadell:
New low-dimensional solids: Tellurium-rich alkali metal tellurides;
ADVANCED MATERIALS 9, 085411 (1997)
Ribera, Rovira, Veciana, Laukhin, Canadell, VidalGancedo, and Molins:
Unusual transport and EPR properties of the (BET-TTF)-XF6 salts (X=P,As);
SYNTHETIC METALS 86, 085411 (1997)
Rovira, Tarres, Ribera, Veciana, Canadell, Molins, Mas, Laukhin, Doublet, Cowan, and Yang:
Metallic conductivity in a disordered charge-transfer salt derived fromcis-BET-TTF;
SYNTHETIC METALS 86, 085411 (1997)
Hess, Schlenker, Dumas, Greenblatt, Canadell, and Whangbo:
Anisotropic thermopower in the charge density wave quasitwo-dimensional compounds (PO2)(4)(WO3)(2m)(m=4, 6);
SYNTHETIC METALS 86, 085411 (1997)
Finniss, Canadell, Campana, and Dunbar:
Unprecedented conversion of a compound with metal-metal bonding into asolvated molecular wire;
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 35, 085411 (1996)
Canadell, Provost, Guesdon, Borel, and Leclaire:
Magnetic properties and new structural classification of molybdenumphosphates containing Mo(V);
CHEMISTRY OF MATERIALS 9, 085411 (1997)
1996
Rousseau, Doublet, Canadell, Shibaeva, Khasanov, Rozenberg, Kushch, and Yagubskii:
Electronic structure of the alpha-(BEDT-TTF)(2)MHg(XCN)(4) (M=Tl, K,NH4; X=S, Se) and related phases. Synthesis and crystal structure ofthe new stable organic metal alpha-(BEDT-TTF)(2)TlHg(Se1-xSxCN)(4)(x=0.125);
JOURNAL DE PHYSIQUE I 6, 085411 (1996)
Kushch, Konovalikhin, Buravov, Khomenko, Shilov, Van, Dyachenko, Yagubskii, Rovira, and Canadell:
Stable molecular metal [Pd(dddt)(2)]Ag1.54Br3.50: Synthesis, crystalstructure, transport properties and electronic band structure;
JOURNAL DE PHYSIQUE I 6, 085411 (1996)
Canadell:
Electronic structure and nature of the resistivity anomaly of thelayered ternary copper sulfide alpha-BaCu4S3;
ANALES DE QUIMICA 92, 085411 (1996)
Dolbecq, Fourmigue, Krebs, Batail, Canadell, Clerac, and Coulon:
Me(3)TTF-PO3H2, a redox phosphonic acid and its monoanilinium salt[PhNH(3)(+)][Me(3)TTF-PO(OHO-], the electrocrystallized neutral(zwitterionic) pi radical [Me(3)TTF-PO(OHO-](.+), and their associatedlamellar constructions in the solid state;
CHEMISTRY-A EUROPEAN JOURNAL 2, 085411 (1996)
Figueras, Garelik, Caro, Cifre, Veciana, Rovira, Ribera, Canadell, Seffar, and Fontcuberta:
Preparation and characterization of conducting thin films of molecularorganic conductors (TTF-TCNQ);
JOURNAL OF CRYSTAL GROWTH 166, 085411 (1996)
Jobic, Sheldrick, Canadell, and Brec:
Electronic structure and possible electronic instability of the novelalkali metal telluride Cs3Te22;
BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE 133, 085411 (1996)
Faulmann, Errami, Donnadieu, Malfant, Legros, Cassoux, Rovira, and Canadell:
Metal complexes of dithiolate ligands:5,6-dihydro-1,4-dithiin-2,3-dithiolato (dddt(2-)),5,7-dihydro-1,4,6-trithiin-2,3-dithiolato (dtdt(2-)), and2-thioxo-1,3-dithiole-4,5-dithiolato (dmit(2-)). Synthesis,electrochemical studies, crystal and electronic structures, andconducting properties;
INORGANIC CHEMISTRY 35, 085411 (1996)
Garelik, Gancedo, Figueras, Caro, Veciana, Rovira, Ribera, Canadell, Seffar, and Fontcuberta:
Conducting thin films of molecular organic conductors,tetrathiafulvalene-7,7,8,8-tetracyano-p-quinodimethane (TTF-TCNQ);
SYNTHETIC METALS 76, 085411 (1996)
Rousseau, Lee, Canadell, Teixidor, Vinas, and Stibr:
Proposed mechanism for the isomerization of the first parenttricarbollide, [nido-7,8,9-C3B8H11](-), to [nido-7,8,10-C3B8H11](-);
NEW JOURNAL OF CHEMISTRY 20, 085411 (1996)
Rousseau, Palacin, GomezRomero, and Canadell:
Electronic structure of layered oxides containing M(2)O(7) (M=V, Nb)double octahedral slabs;
INORGANIC CHEMISTRY 35, 085411 (1996)
1995
Rovira, Novoa, Tarres, Rovira, Veciana, Yang, Cowan, and Canadell:
Bis(ethylenethio)tetrathiafulvalene (BET-TTF), an organic donor withhigh electrical conductivity;
ADVANCED MATERIALS 7, 085411 (1995)
Kushch, Gritsenko, Buravov, Khomenko, Shilov, Dyachenko, Merzhanov, Yagubskii, Rousseau, and Canadell:
The M(DDDT)(2) family of conducting complexes -[Ni(DDDT)(2)](3)(aubr2)(2), the first quasi-2-dimensional metal stabledown to at least 1.3 K;
JOURNAL OF MATERIALS CHEMISTRY 5, 085411 (1995)
Rovira, Tarres, Llorca, Molins, Veciana, Yang, Cowan, Garrigoulagrange, Amiell, Delhaes, Canadell, and Pouget:
Structural and electronic-properties of the one-dimensional organicmetal bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethane;
PHYSICAL REVIEW B 52, 085411 (1995)
Aubansenzier, Audouard, Laukhin, Rousseau, Canadell, Brossard, Jerome, and Kushch:
Magnetoresistance studies in the low-dimensional organic metalalpha-(et)(2)tlhg(secn)(4) under pressure - experiments and simulationby tight-binding band-structure calculations;
JOURNAL DE PHYSIQUE I 5, 085411 (1995)
Burdett, and Canadell:
Control of the dimensionality of the Fermi-surface of metallicmonolayers by chemisorption;
JOURNAL OF CHEMICAL PHYSICS 103, 085411 (1995)
Tarres, Santalo, Mas, Molins, Veciana, Rovira, Yang, Lee, Cowan, Doublet, and Canadell:
A new family of molecular-metals based oilbis(ethylenethio)tetrathiafulvalene (bet-ttf) and octahedral counterions;
CHEMISTRY OF MATERIALS 7, 085411 (1995)
Last updated: 9-I-2012