Pablo Ordejón
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(Suggest an Edit or Addition)Pablo Ordejón's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The SIESTA method for ab initio order-N materials simulation (2001) (7509)
- Density-functional method for nonequilibrium electron transport (2001) (4002)
- Density‐functional method for very large systems with LCAO basis sets (1997) (1249)
- Tight-binding description of graphene (2002) (879)
- AB INITIO STRUCTURAL, ELASTIC, AND VIBRATIONAL PROPERTIES OF CARBON NANOTUBES (1998) (864)
- LINEAR-SCALING AB-INITIO CALCULATIONS FOR LARGE AND COMPLEX SYSTEMS (1999) (786)
- The SIESTA method; developments and applicability (2008) (507)
- Absence of dc-conductivity in lambda-DNA. (2000) (433)
- Designed Self‐Doped Titanium Oxide Thin Films for Efficient Visible‐Light Photocatalysis (2002) (414)
- Theoretical study of the nonlinear conductance of di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds (2003) (398)
- Stability and mobility of mono- and di-interstitials in alpha-Fe. (2004) (365)
- Phonon Dispersion in Graphite (2004) (333)
- Electronic band structure of isolated and bundled carbon nanotubes (2002) (304)
- Lowest Energy Structures of Gold Nanoclusters (1998) (285)
- First-principles study of the origin and nature of ferromagnetism in Ga 1-x Mn x As (2000) (220)
- TranSIESTA: A Spice for Molecular Electronics (2003) (206)
- Ab initio calculations of the optical properties of 4-Å-diameter single-walled nanotubes (2002) (190)
- Stiff Monatomic Gold Wires with a Spinning Zigzag Geometry (1999) (178)
- Electronic properties of single‐layer and multilayer transition metal dichalcogenides MX2 (M = Mo, W and X = S, Se) (2014) (161)
- Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters. (2010) (151)
- Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms (2001) (149)
- Nanotexturing To Enhance Photoluminescent Response of Atomically Thin Indium Selenide with Highly Tunable Band Gap. (2016) (146)
- Damaging graphene with ozone treatment: a chemically tunable metal-insulator transition. (2010) (144)
- Metallic bonding and cluster structure (2000) (141)
- Elastic properties of carbon nanotubes under hydrostatic pressure (2002) (137)
- Electronic transport between graphene layers covalently connected by carbon nanotubes. (2010) (130)
- ELECTRONIC STATES IN A FINITE CARBON NANOTUBE : A ONE-DIMENSIONAL QUANTUM BOX (1999) (123)
- First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces (2002) (103)
- Magnetoresistance and magnetic ordering fingerprints in hydrogenated graphene. (2011) (102)
- The strength of the radial-breathing mode in single-walled carbon nanotubes (2004) (100)
- Seeing molecular orbitals (2000) (99)
- Computing the Properties of Materials from First Principles with SIESTA (2004) (99)
- A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase (2003) (97)
- Orbital specific chirality and homochiral self-assembly of achiral molecules induced by charge transfer and spontaneous symmetry breaking. (2010) (97)
- Phonon dispersion in graphite. (2004) (91)
- Order-N tight-binding methods for electronic-structure and molecular dynamics (1998) (90)
- Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA (2000) (90)
- Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems (2000) (88)
- Aggregation of carbon interstitials in silicon carbide: A theoretical study (2003) (84)
- Spin Proximity Effects in Graphene/Topological Insulator Heterostructures. (2018) (81)
- Ab initio study of NOx compounds adsorption on SnO2 surface (2007) (80)
- Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10) (2005) (80)
- Origin of current-induced forces in an atomic gold wire: A first-principles study (2002) (78)
- Spectral properties of large fullerenes : from cluster to crystal (1995) (74)
- Electrons in dry DNA from density functional calculations (2002) (74)
- SELF-CONSISTENT DENSITY-FUNCTIONAL CALCULATIONS OF THE GEOMETRIES, ELECTRONIC STRUCTURES, AND MAGNETIC MOMENTS OF NI-AL CLUSTERS (1999) (73)
- Optimal strictly localized basis sets for noble metal surfaces (2009) (73)
- Density functional studies of small platinum clusters (1997) (72)
- Unexpected dynamics for self-interstitial clusters in silicon. (2001) (70)
- Quantum transport in chemically modified two-dimensional graphene: From minimal conductivity to Anderson localization (2011) (67)
- Ab initio determination of the phonon deformation potentials of graphene (2002) (67)
- Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore (2015) (66)
- Experimental and theoretical study of band structure of InSe and In 1 − x Ga x Se ( x 0.2 ) under high pressure: Direct to indirect crossovers (2001) (57)
- Ab initio study of silicon-multisubstituted neutral and charged fullerenes (2001) (56)
- First principles study of gold adsorption and diffusion on graphite (2004) (56)
- ELECTRONIC-STRUCTURE-BASED MOLECULAR-DYNAMICS METHOD FOR LARGE BIOLOGICAL SYSTEMS : APPLICATION TO THE 10 BASEPAIR POLY(DG).POLY(DC) DNA DOUBLE HELIX (1997) (53)
- Crystal symmetry and pressure effects on the valence band structure of γ -InSe and ε -GaSe: Transport measurements and electronic structure calculations (2005) (53)
- Comment on "Molecular distortions and chemical bonding of a large pi-conjugated molecule on a metal surface". (2005) (52)
- Modulation of surface charge transfer through competing long-range repulsive versus short-range attractive interactions (2011) (51)
- Electronic structure of 2H-NbSe2 single-layers in the CDW state (2016) (47)
- Ab initio local vibrational modes of light impurities in silicon (2001) (46)
- Characterization of the unoccupied and partially occupied states of TTF-TCNQ by XANES and first-principles calculations (2003) (46)
- Structure and thermal stability of gold nanoclusters: The Au38 case (1999) (45)
- Quasiparticle spectra of 2 H -NbSe 2 : Two-band superconductivity and the role of tunneling selectivity (2015) (45)
- Fullerene growth and the role of nonclassical isomers (2001) (43)
- Voltage‐Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy‐Efficient Magnetic Actuation (2017) (43)
- Oxygen surface functionalization of graphene nanoribbons for transport gap engineering. (2011) (43)
- Calculation of core level shifts within DFT using pseudopotentials and localized basis sets (2012) (41)
- Electron transport via local polarons at interface atoms. (2006) (41)
- Mechanisms behind the enhancement of thermal properties of graphene nanofluids. (2018) (41)
- Elastic properties and pressure‐induced phase transitions of single‐walled carbon nanotubes (2003) (40)
- Electroresistance effect in ferroelectric tunnel junctions with symmetric electrodes. (2012) (40)
- Energetics of the oxidation and opening of a carbon nanotube (1999) (39)
- Phonon eigenvectors of chiral nanotubes (2001) (39)
- Angle-resolved photoemission study and first principles calculation of the electronic structure of GaTe (2001) (38)
- The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods (2000) (36)
- Composition-dependent structural properties in ScGaN alloy films: A combined experimental and theoretical study (2005) (36)
- First-principles study of the neutral molecular metal Ni(tmdt)2. (2002) (36)
- Simulations of quantum transport in nanoscale systems: application to atomic gold and silver wires (2002) (35)
- Bonding and diffusion of Ba on a Si(001) reconstructed surface (1999) (35)
- First-principles study of the blue bronze K 0.3 MoO 3 (2002) (34)
- Magnetism-dependent transport phenomena in hydrogenated graphene: from spin-splitting to localization effects. (2011) (34)
- Growth of Twin-Free and Low-Doped Topological Insulators on BaF2(111) (2017) (34)
- Self-doped titanium oxide thin films for efficient visible light photocatalysis: An example: Nonylphenol photodegradation (2005) (33)
- Insulating behavior of an amorphous graphene membrane (2012) (33)
- Optical absorption in plasma-deposited silicon oxynitride films (1992) (33)
- Systematic study of electron localization in an amorphous semiconductor (2003) (31)
- Dynamics of interstitial hydrogen molecules in crystalline silicon (2001) (31)
- Dynamical screening and absorption within a strictly localized basis implementation of time-dependent LDA: From small clusters and molecules to aza-fullerenes (2004) (30)
- Density-wave instability in α-(BEDT-TTF)2KHg(SCN)4 studied by x-ray diffuse scattering and by first-principles calculations (2010) (30)
- An efficient implementation of a QM–MM method in SIESTA (2011) (29)
- Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase (2003) (29)
- Order-N tight-binding molecular dynamics on parallel computers (1995) (29)
- Atomic layering at the liquid silicon surface: A first-principles simulation (1999) (27)
- Hybrid DNA-gold nanostructured materials: an ab initio approach (2001) (27)
- Tight binding molecular dynamics studies of boron assisted nanotube growth (2000) (27)
- High-pressure, high-temperature phase diagram of InSe: A comprehensive study of the electronic and structural properties of the monoclinic phase of InSe under high pressure (2006) (27)
- Carbon nanotubes as substrates for molecular spiropyran-based switches (2012) (26)
- First-principles analyses and predictions on the reactivity of barrier layers of Ta and TaN toward organometallic precursors for deposition of copper films. (2005) (26)
- Band structure of indium selenide investigated by intrinsic photoluminescence under high pressure (2004) (25)
- Coexistence of Elastic Modulations in the Charge Density Wave State of 2 H-NbSe2. (2019) (24)
- Compressibility of CO adsorbed on Ni(111) from 10-6 mbar to 1.2 bar ambient CO pressures investigated with X-ray diffraction (2003) (23)
- Theoretical evidence for the kick-out mechanism for B diffusion in SiC (2002) (23)
- Specific features of the electronic structure of III–VI layered semiconductors: recent results on structural and optical measurements under pressure and electronic structure calculations (2003) (23)
- First-principles studies of the diffusion of B impurities and vacancies in SiC (2004) (23)
- Linear Scaling DFT Calculations with Numerical Atomic Orbitals (2001) (22)
- First-principles study of n-type dopants and their clustering in SiC (2003) (22)
- Ab initio study of electron-phonon coupling in rubrene (2017) (21)
- Spin-Crossover in an Exfoliated 2D Coordination Polymer and Its Implementation in Thermochromic Films (2018) (21)
- Interplay between theory and experiment insolid state inorganic chemistry (2001) (17)
- Defects of the SiC/SiO2 interface: energetics of the elementary steps of the oxidation reaction (2003) (17)
- First principles studies of neutral vacancies diffusion in SiC (2003) (17)
- Studies of boron-interstitial clusters in Si (2003) (16)
- Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach. (2017) (15)
- First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density (2018) (15)
- Environment effects on chemical reactivity of heme proteins (2002) (15)
- Optical and electronic properties of 2 H − Mo S 2 under pressure: Revealing the spin-polarized nature of bulk electronic bands (2018) (15)
- Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases. (2011) (15)
- 2 × 2 charge density wave in single-layer TiTe2 (2018) (14)
- Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting (2020) (14)
- Solid phosphorus carbide (2002) (14)
- First-principles characterization of the electronic structure of the molecular superconductor beta-(BEDT-TTF)2IBr2 (2003) (14)
- Self-interstitial–hydrogen complexes in Si (2001) (14)
- Evidence for the weak coupling scenario of the Peierls transition in the blue bronze (2019) (14)
- Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling (2004) (14)
- Y:BaZrO3 perovskite compounds I: DFT study on the unprotonated and protonated local structures. (2012) (13)
- SnO 2 : Bulk and Surface Simulations by an Ab Initio Numerical Local Orbitals Method (2002) (13)
- Copper-Defect and Copper-Impurity Interactions in Silicon (2001) (12)
- Scanning tunneling microscopy and surface simulation of zinc-blende GaN(001) intrinsic 4x reconstruction: linear gallium tetramers? (2005) (12)
- The strange behavior of interstitial H2 molecules Si and GaAs (2001) (11)
- Ring closure in dioxin formation process: An ab initio molecular dynamics study (2001) (11)
- Theoretical study of a-SiNxHy alloys (1991) (11)
- Nanotubes and nanowires : the effect of impurities and defects on their electronic properties (2005) (11)
- Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface (2009) (11)
- Implementation of non-collinear spin-constrained DFT calculations in SIESTA with a fully relativistic Hamiltonian (2018) (11)
- First-principles molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon nanotubes (2003) (10)
- Tunneling spectroscopy in core/shell structured Fe/MgO nanospheres (2009) (9)
- Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study (2007) (9)
- Application of local-spin-density approximation to a-Si and tetrahedral a-C (1999) (9)
- Density functional calculations of planar DNA base-pairs (1999) (9)
- Surface electronic structure of metastable FeSi(CsCl)(111) epitaxially grown on Si(111) (1997) (9)
- First stages of oxidation of the Si-rich 3C-SiC(001) surface (2005) (8)
- Transport measurements under pressure in III–IV layered semiconductors (2007) (8)
- Electronic structure of the superconducting layered ternary nitrides CaTaN 2 and CaNbN 2 (2000) (8)
- Manganese 3×3 and 3√×3√-R30∘ structures and structural phase transition on w-GaN(0001¯) studied by scanning tunneling microscopy and first-principles theory (2013) (7)
- GaS and InSe equations of state from single crystal diffraction (2007) (7)
- Atomically Sharp Lateral Superlattice Heterojunctions Built‐In Nitrogen‐Doped Nanoporous Graphene (2022) (7)
- Surface electronic structure of metastable FeSi(CsCl)(1 1 1) (2001) (7)
- Concerning the origin of superstructures in hydrogen molybdenum bronzes HxMoO3 (2004) (7)
- The SIESTA method for ab initio order-N materials simulation (2002) (6)
- Density functional theory calculations of quantum electron transport: carbon nanotubes-gold contacts (2003) (6)
- A Cause for SiC/SiO2 Interface States: the Site Selection of Oxygen in SiC (2003) (6)
- Unraveling Heat Transport and Dissipation in Suspended MoSe2 from Bulk to Monolayer (2022) (6)
- Tunneling and electronic structure of the two-gap superconductor MgB2 (2015) (5)
- Mixed Approach to Incorporate Self-Consistency into Order-N LCAO Methods (1995) (5)
- Analysis of scanning tunneling microscopy images of the charge-density-wave phase in quasi-one-dimensionalRb0.3MoO3 (2006) (5)
- Electronic structure of monoclinic TeMo 5 O 16 : Prediction of semiconducting behavior (2000) (4)
- Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems (2012) (4)
- Electronic structure of amorphous semiconducting alloys (1994) (4)
- Electronic Structure Calculations with Localized Orbitals: The Siesta Method (2005) (4)
- Ab initio study of NO x compounds adsorption on SnO 2 surface (2007) (4)
- Validity of the on-site spin-orbit coupling approximation (2021) (3)
- First-Principles Studies of N and P Dopant Interactions in SiC: Implications for Co-Doping (2003) (3)
- The fascinating dynamics of defects in silicon (2001) (3)
- Anion ordering transition and Fermi surface electron–hole instabilities in the (TMTSF)2ClO4 and (TMTSF)2NO3 Bechgaard salts analyzed through the first-principles Lindhard response function (2020) (2)
- Vibrational properties of double‐walled carbon nanotubes (2003) (2)
- First-Principles Study of O Adsorption at SiC Surface (2004) (2)
- Fermi surface electron–hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function (2020) (2)
- Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores. (2022) (2)
- Interpretation of the x-ray emission spectra of a-SiOx (1992) (2)
- Comment on: Molecular distortions and chemical bonding of a large π-conjugated molecule on a metal surface. Authros' reply (2005) (2)
- Structural and vibrational properties of single walled nanotubes under hydrostatic pressure (2002) (2)
- Preface: phys. stat. sol. (a) 204/6 (2007) (1)
- Antisites as Possible Origin of Irradiation Induced Photoluminescence Centers in SiC: A Theoretical Study on Clusters of Antisites and Carbon Interstitials in 4H-SiC (2004) (1)
- Vibrational analysis for the all-trans ferroelectric phase conformation of P (VDF) homopolymer and of P(VDF/TrFE) copolymer: A cluster-lattice calculation (1991) (1)
- Hexagonal diamond from single‐walled carbon nanotubes (2003) (1)
- How disorder affects topological surface states in the limit of ultrathin Bi2Se3 films (2016) (1)
- Self-passivation mechanisms in clusters of N dopants in SiC (2004) (1)
- Vibrational properties of H-related defects in silicon (2001) (1)
- Band structure and optical properties of isolated and bundled nanotubes (2002) (1)
- Magnetic properties of {M$_4$} coordination clusters with different magnetic cores (M=Co, Mn) (2021) (1)
- New Method For First Principles Modeling of Electron Transport through Nanoelectronic Devices. (2000) (1)
- First report on software architecture and implementation plan (2019) (1)
- Tunneling across a ferroelectric barrier : a first-principles study (2008) (1)
- Ab Initio Calculations of B Diffusion in SiC (2002) (1)
- Magnetic Actuation: Voltage‐Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy‐Efficient Magnetic Actuation (Adv. Funct. Mater. 32/2017) (2017) (1)
- Origin and manipulation of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density (2017) (1)
- Molecular Dynamics Simulations of Nanotube Growth (2003) (1)
- Simulations of quantum transport in nanoscale systems: application to atomic gold and silver wires (2002) (0)
- Preface: phys. stat. sol. (c) 7/11–12 (2010) (0)
- Order-N Tight-Binding Molecular Dynamics : Application to Giant Fullerenes (1996) (0)
- Electron Interactions in Quasi-1D Semiconductor Nanostructures (2022) (0)
- Trends in nanotechnology (TNT2005) (2006) (0)
- Electronic transport through single molecules: effects of strain and contacts (2007) (0)
- Intrinsic Surface Reconstructions of Zinc-Blende GaN(001) Studied by Scanning Tunneling Microscopy (2006) (0)
- Inhomogenities of the CDW vector at the (-201) surface of Quasi-1D blue bronze Rb0.3MoO3 (2007) (0)
- Scientific Highlights from the Ψk Network: Towards Atomistic Materials Design (2006) (0)
- Optical properties of 4 Å‐diameter single‐wall nanotubes (2002) (0)
- Unraveling Heat Transport and Dissipation in Suspended MoSe2 from Bulk to Monolayer (Adv. Mater. 10/2022) (2022) (0)
- Electronic Structure and Charge Transfer in the Ternary Intercalated Graphite β-KS0.25C3 (2006) (0)
- MS 38-O 2 Layered and 2 D materials : electronic properties and structural instabilities from first principles (2016) (0)
- Density-wave instability in alpha-( BEDT-TTF ) 2 KHg ( SCN ) 4 studied by x-ray diffuse scattering and by first-principles calculations Year : 2010 Version : Final (2015) (0)
- Density Functional Calculations of Surface States in Field-Effect-Doped C_60 (2002) (0)
- Simulation of the Growth of Copper Films for Micro and Nano-Electronics (2006) (0)
- FIRST PRINCIPLES PSEUDOPOTENTIAL CALCULATION OF THE MAGNETIC PROPERTIES OF LOW-DIMENSIONAL IRON SYSTEMS (2002) (0)
- Electronic Transport Between Platinum Contacts Through Graphene/Nanotubes Structures (2012) (0)
- Author Correction: The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations (2022) (0)
- FIRST PRINCIPLES SLAB RELAXATION STUDY OF THE TiFe(001) SURFACE (2006) (0)
- Current-induced forces in atomic gold wires (2002) (0)
- Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems (2012) (0)
- Preface: Phys. Status Solidi C 6/10 (2009) (0)
- First-principles calculation of plasmonic resonances and electric field enhancement in metal-cluster dimers (2014) (0)
- Adsorption of C_60 on Ge(111) - the 13^1/2×13^1/2 structure (2004) (0)
- Potential mechanisms responsible for the enhancement of thermal properties in graphene nanofluids (2019) (0)
- Device‐to‐Materials Pathway for Electron Traps Detection in Amorphous GeSe‐Based Selectors (2023) (0)
- The quest of magnetism in Graphene (2011) (0)
- Ab-Initio Calculations on the Structural and Electronic Properties of BaO/BatiO3 And SrO/SrTiO3 Interfaces (2002) (0)
- Atomically Sharp Lateral Superlattice Heterojunctions Built‐In Nitrogen‐Doped Nanoporous Graphene (Adv. Mater. 20/2022) (2022) (0)
- First principles description of Charge Density Waves in single-layer TiSe 2 and TiTe 2 . (2019) (0)
- Order-N Tight-Binding Molecular Dynamics on Distributed Parallel Computers (1996) (0)
- AiidA Workflow for High-throughput computation of formation energy (2019) (0)
- Theoretical study of a-SiNxHx alloys (1991) (0)
- Charge fluctuations in capacitive DNA sequencing with graphene nanopores (2013) (0)
- Ab initio finite-temperature lattice dynamics calculations of thermal properties in TMDs materials (2021) (0)
- Title : Characterization of the unoccupied and partially occupied states of TTF-TCNQ by XANES and first-principles calculations Year : 2003 Version : Final (2015) (0)
- Graphene-based synthetic antiferromagnets: and ab-initio study (2017) (0)
- UvA-DARE ( Digital Academic Repository ) Mechanisms behind the enhancement of thermal properties of graphene (2018) (0)
- Electronic structure calculations on MX 2 dichalcogenide / Graphene hybrid structures (2013) (0)
- New Strategies for Nanomaterials Design: Simulation (2010) (0)
- D 3 . 1 Report on identified algorithmic advances , and their software development plan (2019) (0)
- First Principles Calculation of the Structure and Energetics of Small Platinum Clusters (1996) (0)
- First Principles Electronic Structure Methods (2001) (0)
- The role of water in the electronic transport properties of graphene nanogaps: applications for DNA sequencing (2018) (0)
- Calculation of core level shifts within DFT using pseudopotentials and localized basis sets (2012) (0)
- Editorial: Trends in Nanotechnology (TNT2005) (2006) (0)
- Modular implementation of linear and cubic-scaling approaches based on the orbital minimization method in electronic structure codes using atomic orbitals (2022) (0)
- Second report on code profiling and bottleneck identification (2020) (0)
- Electronic structure and charge transfer in the ternary intercalated graphite beta-KS0.25C3. (2006) (0)
- Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3 (2021) (0)
- Minimal tight-binding model for transition metal dichalcogenides (2014) (0)
- Layered and 2D materials: electronic properties and structural instabilities from first principles (2016) (0)
- EUect of spin-orbit interaction in single-layer and multi-layer transition metal dichalcogenides: a tight-binding approach (2014) (0)
- Definition and planning of new MaX Demonstrators D 6 . 2 Definition and planning of new MaX Demonstrators (2020) (0)
- SIESTA study of c-GaN(001)-4x1 surface reconstruction: Tetramers andtheir STM images. (2005) (0)
- 2 D Mater . 2 × 2 Charge Density Wave in single-layer TiTe (2019) (0)
- Chemically Tunable Transport Phenomena of Functionalized Graphene (2012) (0)
- Report on the deployment of the MaX Demonstrators and feedback to WP1-5 (2020) (0)
- Coexistence of distinct 3x3 structural distortions in the charge density wave state in NbSe2 (2018) (0)
- Ju l 2 00 0 New Superhard Phases for 3 D C 60 − based Fullerites (2022) (0)
- Computational studies on systems derived from barium zirconate perovskite structure (2010) (0)
- Ab initio studies of electron‐phonon coupling in single‐walled nanotubes (2003) (0)
- A New DFT/QM-MM Approach Designed for the Treatment of LargeMolecular Systems: Insights and Applications (2003) (0)
- Electron transport simulations through organic adlayers on metal surfaces (2008) (0)
- The Siesta program for electronic structure simulations (2002) (0)
- Negative differential resistance in scanning tunneling microscopy: simulations on C60-based molecular overlayers (2011) (0)
- Addressing electrified water-metal interfaces with Non-Equilibrium Green's Functions (2020) (0)
- Density Functional O(N) Calculations (1998) (0)
- Sampling the diffusion paths of a neutral vacancy in Silicon with SIEST-A-RT (2003) (0)
- Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals (2022) (0)
- Electrical control of spin-polarized topological currents in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>WTe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> (2022) (0)
- Beating the size limits of first-principles calculations in nanoscale systems (2011) (0)
- Trends in Nanotechnology (TNT2007) (2008) (0)
- Multigap superconductivity and tunneling selectivity of 2H-NbSe2 : theory and experiment (2015) (0)
- First Data Management Plan (2019) (0)
- Understanding the origin of Charge Density Waves from First-Principles: clearing misconceptions and explaining real materials (2019) (0)
- Density functional studies of small platinum clusters (1997) (0)
- Studies of boron–interstitial clusters in Si (2003) (0)
- Dynamics of interstitial hydrogen molecules in crystalline silicon (2001) (0)
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