Nicola Marzari
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(Suggest an Edit or Addition)Nicola Marzari'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
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009) (17921)
- Advanced capabilities for materials modelling with Quantum ESPRESSO (2017) (2667)
- Maximally localized generalized Wannier functions for composite energy bands (1997) (2593)
- wannier90: A tool for obtaining maximally-localised Wannier functions (2007) (2263)
- Maximally-localized Wannier Functions: Theory and Applications (2011) (1529)
- Uniaxial Strain in Graphene by Raman Spectroscopy: G peak splitting, Gruneisen Parameters and Sample Orientation (2008) (1512)
- An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions (2014) (1403)
- Maximally localized Wannier functions for entangled energy bands (2001) (1159)
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds (2016) (1094)
- Reproducibility in density functional theory calculations of solids (2016) (976)
- First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives (2004) (832)
- THERMAL CONTRACTION AND DISORDERING OF THE AL(110) SURFACE (1999) (736)
- Large-Area Epitaxial Monolayer MoS2 (2014) (667)
- Advanced capabilities for materials modelling with Quantum ESPRESSO. (2017) (578)
- The shear mode of multilayer graphene. (2011) (526)
- Quantum ESPRESSO toward the exascale. (2020) (470)
- Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. (2006) (409)
- Thermal conductivity of graphene and graphite: collective excitations and mean free paths. (2014) (401)
- AiiDA: Automated Interactive Infrastructure and Database for Computational Science (2015) (388)
- Wannier90 as a community code: new features and applications (2019) (365)
- Surface energies, work functions, and surface relaxations of low index metallic surfaces from first principles (2008) (356)
- Phonon hydrodynamics in two-dimensional materials (2015) (342)
- Revised self-consistent continuum solvation in electronic-structure calculations. (2011) (330)
- Role of disorder and anharmonicity in the thermal conductivity of silicon-germanium alloys: a first-principles study. (2011) (323)
- Self-assembled quantum dots in a nanowire system for quantum photonics. (2013) (321)
- Precision and efficiency in solid-state pseudopotential calculations (2018) (315)
- Phonon anharmonicities in graphite and graphene. (2007) (311)
- Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations (2011) (296)
- The Shear Mode of Multi-Layer Graphene (2011) (289)
- Surface composition tuning of Au-Pt bimetallic nanoparticles for enhanced carbon monoxide and methanol electro-oxidation. (2013) (259)
- Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators (1997) (256)
- Production and processing of graphene and related materials (2020) (244)
- Performance of arsenene and antimonene double-gate MOSFETs from first principles (2016) (240)
- Maximally-localized Wannier functions for disordered systems: application to amorphous silicon (1998) (232)
- Exponential localization of Wannier functions in insulators. (2006) (229)
- Ultraviolet Photodetectors Based on Anodic TiO2 Nanotube Arrays (2010) (224)
- Sensing mechanisms for carbon nanotube based NH3 gas detection. (2009) (222)
- Ab initio transport properties of nanostructures from maximally localized Wannier functions (2003) (214)
- Oxygen Evolution Reaction on La1-xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties (2015) (212)
- BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis (2013) (192)
- Static dielectric properties of carbon nanotubes from first principles. (2006) (185)
- Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction (2018) (176)
- Acoustic phonon lifetimes and thermal transport in free-standing and strained graphene. (2012) (169)
- Unified theory of thermal transport in crystals and glasses (2019) (167)
- Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics. (2005) (163)
- Achieving DFT accuracy with a machine-learning interatomic potential: thermomechanics and defects in bcc ferromagnetic iron (2017) (156)
- Materials Cloud, a platform for open computational science (2020) (146)
- Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction (2017) (134)
- A ug 2 00 7 wannier 90 : A Tool for Obtaining Maximally-Localised Wannier Functions (2007) (129)
- The Electronic Thermal Conductivity of Graphene. (2016) (126)
- Electron-phonon interactions and the intrinsic electrical resistivity of graphene. (2014) (123)
- Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: the case of functionalized carbon nanotubes. (2005) (122)
- Simulation of heme using DFT + U: a step toward accurate spin-state energetics. (2007) (118)
- Koopmans' condition for density-functional theory (2010) (117)
- Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials. (2016) (116)
- The role of nanostructure in the wetting behavior of mixed-monolayer-protected metal nanoparticles (2008) (115)
- Cycloaddition functionalizations to preserve or control the conductance of carbon nanotubes. (2006) (115)
- The 2019 materials by design roadmap (2018) (111)
- Photoinduced oxidation of carbon nanotubes (2003) (108)
- AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance (2020) (105)
- Band‐Like Electron Transport with Record‐High Mobility in the TCNQ Family (2015) (102)
- A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. (2005) (101)
- Grand canonical simulations of electrochemical interfaces in implicit solvation models. (2019) (99)
- Hubbard parameters from density-functional perturbation theory (2018) (98)
- An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates (2018) (94)
- Electrostatics in periodic boundary conditions and real-space corrections (2007) (91)
- Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation (2014) (89)
- Spin channels in functionalized graphene nanoribbons. (2008) (87)
- Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets. (2019) (86)
- A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments. (2015) (82)
- High thermal conductivity in short-period superlattices. (2011) (82)
- Koopmans-Compliant Spectral Functionals for Extended Systems (2017) (80)
- Thermal transport in crystals as a kinetic theory of relaxons (2016) (80)
- Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide (2017) (77)
- Systematic study of first-row transition-metal diatomic molecules: a self-consistent DFT+U approach. (2010) (77)
- Defect ordering and defect-domain-wall interactions in PbTiO3: A first-principles study (2013) (74)
- Self-consistent continuum solvation (SCCS): the case of charged systems. (2013) (74)
- Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H2 sieving from assembled films (2020) (73)
- Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer. (2010) (71)
- A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+. (2008) (68)
- Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures. (2015) (67)
- Electronic-structure methods for materials design (2021) (66)
- Berry phase and pseudospin winding number in bilayer graphene (2011) (66)
- Sliding mechanisms in aluminum grain boundaries (1997) (65)
- Mobility of two-dimensional materials from first principles in an accurate and automated framework (2018) (64)
- Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. (2017) (63)
- Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes (2017) (63)
- Koopmans-compliant functionals and their performance against reference molecular data (2014) (61)
- Textural and Micromorphological Effects on the Overall Elastic Response of Macroscopically Anisotropic Composites (1992) (61)
- Playing quantum hide-and-seek with the muon: localizing muon stopping sites (2013) (61)
- Electrostatics of solvated systems in periodic boundary conditions (2014) (60)
- Accurate potential energy surfaces with a DFT+U(R) approach. (2011) (59)
- Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential (2018) (58)
- Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator. (2017) (58)
- Improving the electrical conductivity of carbon nanotube networks: a first-principles study. (2011) (57)
- Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles (2010) (56)
- π-stacking in thiophene oligomers as the driving force for electroactive materials and devices (2005) (54)
- Continuum models of the electrochemical diffuse layer in electronic-structure calculations. (2018) (52)
- Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals. (2011) (50)
- Proton dynamics in superprotonic CsHSO(4) (2007) (50)
- An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices (2014) (49)
- High-throughput computational screening for solid-state Li-ion conductors (2019) (49)
- Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics. (2006) (48)
- Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+δ and PrBaCo2O5+δ (2018) (46)
- Insight into gallium behavior in aluminum grain boundaries from calculation on Σ=11 (113) boundary (2000) (46)
- A converse approach to the calculation of NMR shielding tensors (2007) (45)
- Relative abundance of Z2 topological order in exfoliable two-dimensional insulators. (2019) (44)
- Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows (2020) (44)
- First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity. (2009) (44)
- Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering (2007) (43)
- Spin and orbital magnetic response in metals: Susceptibility and NMR shifts (2007) (42)
- 2-D Materials for Ultra-Scaled Field-Effect Transistors: Hundred Candidates under the Ab Initio Microscope. (2020) (41)
- First-principles prediction of the equilibrium shape of nanoparticles under realistic electrochemical conditions. (2013) (40)
- Local effects in the X-ray absorption spectrum of salt water. (2010) (40)
- Solvent-Aware Interfaces in Continuum Solvation. (2019) (40)
- π-Stacking in charged thiophene oligomers (2004) (40)
- Materials modelling: The frontiers and the challenges. (2016) (39)
- Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water (2019) (38)
- Rippling ultrafast dynamics of suspended 2D monolayers, graphene (2016) (38)
- Electrosorption at metal surfaces from first principles (2020) (38)
- Bulk aluminum at high pressure: A first-principles study (2007) (38)
- Gate modulation in carbon nanotube field effect transistors-based NH3 gas sensors (2008) (37)
- Boltzmann Transport in Nanostructures as a Friction Effect. (2017) (37)
- Electronic-enthalpy functional for finite systems under pressure. (2005) (36)
- Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties (2014) (36)
- Engineering polar discontinuities in honeycomb lattices (2014) (36)
- Enhanced Proton Conductivity in Y‐Doped BaZrO3 via Strain Engineering (2017) (35)
- A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP. (2002) (35)
- Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr_{3}. (2019) (34)
- First principles calculation of the energy and structure of two solid surface phases on Ir{100} (1998) (34)
- A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD (2017) (34)
- Donor and acceptor levels of organic photovoltaic compounds from first principles. (2012) (34)
- Generalization of Fourier’s Law into Viscous Heat Equations (2019) (33)
- Transport properties of room-temperature ionic liquids from classical molecular dynamics. (2012) (33)
- Quantum states of muons in fluorides. (2012) (33)
- Vibrational recognition of adsorption sites for CO on platinum and platinum-ruthenium surfaces. (2007) (32)
- Automated high-throughput Wannierisation (2019) (31)
- NMR shifts for polycyclic aromatic hydrocarbons from first-principles (2009) (31)
- Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations (2020) (31)
- Carbene-functionalized single-walled carbon nanotubes and their electrical properties. (2011) (30)
- Enhanced Electron-Phonon Interaction in Multivalley Materials (2019) (30)
- Dynamical structure, bonding, and thermodynamics of the superionic sublattice in alpha-AgI. (2006) (29)
- Unique carbon-nanotube field-effect transistors with asymmetric source and drain contacts. (2008) (29)
- First-principles photoemission spectroscopy and orbital tomography in molecules from koopmans-compliant functionals. (2015) (28)
- Modeling lithium-ion solid-state electrolytes with a pinball model (2018) (28)
- Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides (2014) (28)
- Conductance Switching and Many-Valued Logic in Porphyrin Assemblies (2013) (27)
- Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals (2018) (27)
- AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows (2020) (27)
- OPTIMADE, an API for exchanging materials data (2021) (27)
- Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals (2012) (26)
- Dominant phonon wave vectors and strain-induced splitting of the 2D Raman mode of graphene (2011) (26)
- Maximally localized Wannier functions in antiferromagnetic MnO within the FLAPW formalism (2002) (26)
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations (2019) (26)
- Nanoscale surface dynamics of Bi2Te3(111): observation of a prominent surface acoustic wave and the role of van der Waals interactions. (2018) (26)
- Automated quantum conductance calculations using maximally-localised Wannier functions (2011) (25)
- Dielectric response of oxides in the weighted density approximation (2000) (25)
- Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 (2020) (25)
- Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO3 (2018) (25)
- Photoelectron properties of DNA and RNA bases from many-body perturbation theory (2011) (24)
- Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures (2013) (23)
- Asymmetric structure of 90 deg. domain walls and interactions with defects in PbTiO3 (2016) (22)
- Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set. (2018) (22)
- Variational minimization of orbital-density-dependent functionals (2015) (22)
- Realistic modeling of nanostructures using density functional theory (vol 31, pg 683, 2006) (2006) (22)
- First-principles characterization of the structure and electronic structure of α-S and Rh-S chalcogenides (2009) (22)
- Lattice anharmonicity in low‐dimensional carbon systems (2008) (21)
- Cycloadditions to Control Bond Breaking in Naphthalenes, Fullerenes, and Carbon Nanotubes: A First-Principles Study (2008) (21)
- Dynamics and thermodynamics of a novel phase of NaAlH4. (2009) (21)
- Ab initio converse NMR approach for pseudopotentials (2010) (21)
- Ab initio molecular dynamics of metal surfaces (2004) (21)
- Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen (2000) (20)
- Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites (2011) (20)
- First-principles predictions of Hall and drift mobilities in semiconductors (2021) (19)
- Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies (2014) (19)
- Dielectric response of periodic systems from quantum Monte Carlo calculations. (2005) (19)
- First-Principles Determination of Phonon Lifetimes, Mean Free Paths, and Thermal Conductivities in Crystalline Materials: Pure Silicon and Germanium (2014) (19)
- Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties. (2021) (19)
- Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt_{2}HgSe_{3}. (2019) (19)
- Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials (2019) (19)
- Extraordinary high room-temperature carrier mobility in graphene-WSe$_2$ heterostructures (2019) (18)
- SIMPLE code: Optical properties with optimal basis functions (2018) (18)
- Determination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film. (2017) (17)
- Photorealistic modelling of metals from first principles (2019) (17)
- Prediction of Phonon-Mediated Superconductivity with High Critical Temperature in the Two-Dimensional Topological Semimetal W2N3. (2020) (16)
- Self-consistent continuum solvation for optical absorption of complex molecular systems in solution. (2015) (16)
- Ab Initio Electrochemical Properties of Electrode Surfaces (2010) (16)
- Ab Initio Simulation of Band-to-Band Tunneling FETs With Single- and Few-Layer 2-D Materials as Channels (2018) (16)
- The electroreduction of hydrogen on platinum(111) in acidic media (2002) (16)
- Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals. (2014) (16)
- First-principles investigation of organic photovoltaic materials C-60, C-70, [C-60]PCBM, and bis-[C-60]PCBM using a many-body G(0)W(0)-Lanczos approach (2014) (15)
- Ab Initio Electron-Phonon Interactions in Correlated Electron Systems. (2021) (15)
- Valley-Engineering Mobilities in Two-Dimensional Materials. (2019) (15)
- First-Principles Molecular Dynamics (2011) (15)
- Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3 (2020) (15)
- Diameter Effect on the Sidewall Functionalization of Single‐Walled Carbon Nanotubes by Addition of Dichlorocarbene (2012) (14)
- First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach (2012) (14)
- Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3 (2019) (13)
- Accelerating GW calculations with optimal polarizability basis (2011) (13)
- Covalently Functionalized Metallic Single-Walled Carbon Nanotubes Studied Using Electrostatic Force Microscopy and Dielectric Force Microscopy (2013) (13)
- Switchable conductance in functionalized carbon nanotubes via reversible sidewall bond cleavage. (2011) (13)
- Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW. (2019) (13)
- Effect of counterions on the interactions of charged oligothiophenes. (2006) (13)
- Transport waves as crystal excitations (2016) (13)
- Car-Parrinello molecular dynamics in the DFT+U formalism: Structure and energetics of solvated ferrous and ferric ions (2007) (13)
- Towards First-principles Electrochemistry (2008) (12)
- A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (2020) (12)
- Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds (2020) (12)
- A Mori-Tanaka Theory for Textured Short-Fiber Composites: Application (1988) (12)
- Virtual computational chemistry teaching laboratories – hands-on at a distance (2021) (11)
- Shear and Breathing Modes of Layered Materials (2020) (11)
- HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory (2022) (11)
- Ab initio studies of layering behavior of liquid sodium surfaces and interfaces. (2006) (11)
- First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals. (2016) (11)
- On the Mechanism of the Hydrogen/Platinum (111) Fuel Cell (2003) (10)
- Global and local charge trapping in carbon nanotube field-effect transistors (2008) (10)
- Data Management Plans: the Importance of Data Management in the BIG‐MAP Project (2021) (10)
- Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains. (2009) (10)
- SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids? (2007) (10)
- Common workflows for computing material properties using different quantum engines (2021) (10)
- Screening in Orbital-Density-Dependent Functionals. (2017) (9)
- Study of gaseous interactions in carbon nanotube field-effect transistors through selective Si3N4 passivation (2008) (9)
- An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis (2014) (9)
- Wigner Formulation of Thermal Transport in Solids (2021) (8)
- Operando XANES from first-principles and its application to iridium oxide. (2019) (8)
- Layering at liquid metal surfaces: Friedel oscillations and confinement effects (2006) (8)
- Stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation. (2005) (8)
- A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.0, data download) (2018) (8)
- Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory (2020) (8)
- Many-body Green's function approach to lattice thermal transport (2022) (8)
- Wannier functions characterization of floating bonds in a-Si (1999) (8)
- Li4–xGe1–xPxO4, a Potential Solid-State Electrolyte for All-Oxide Microbatteries (2020) (8)
- Importance of intersite Hubbard interactions in β−MnO2 : A first-principles DFT+U+V study (2021) (7)
- Functional extrapolations to tame unbound anions in density-functional theory calculations. (2019) (7)
- Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride (2020) (7)
- Profiling novel high-conductivity 2D semiconductors (2020) (7)
- Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation (2019) (7)
- Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory. (2021) (7)
- First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions (2013) (7)
- Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals (2022) (6)
- Maximally-localized Wannier functions in perovskites: Cubic BaTiO3 (1998) (6)
- Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations (2020) (6)
- Effective calculation of the Green's function in the time domain on near-term quantum processors (2022) (6)
- Vibrational and thermoelastic properties of bcc iron from selected EAM potentials (2016) (6)
- One-particle Green's functions from the quantum equation of motion algorithm (2022) (6)
- In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics. (2007) (6)
- Thermodynamics and dielectric response of BaTiO3 by data-driven modeling (2021) (6)
- Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO$_3$ (2020) (5)
- Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited (2009) (5)
- Static dielectric permittivity of ice from first principles. (2014) (5)
- Dominant phonon wavevectors of the 2D Raman mode of graphene (2011) (5)
- Connecting lab experiments with computer experiments: Making "routine" simulations routine (2021) (4)
- Variational Minimization of Orbital-dependent Density Functionals (2011) (4)
- First-principles study of non-heme Fe ( II ) halogenase SyrB 2 reactivity (2011) (4)
- Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional materials (2022) (4)
- The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study (2019) (4)
- Gaussian Approximation Potentials for iron from extended first-principles database (Data Download) (2017) (4)
- High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases (2021) (4)
- Phonon self-energy corrections: To screen, or not to screen (2022) (4)
- 1.4 FIRST-PRINCIPLES MOLECULAR DYNAMICS (2005) (4)
- A Natural Helical Crystal Lattice Model for Carbon Nanotubes. (2013) (4)
- 12 SCIENTIFIC HIGHLIGHT OF THE MONTH An Introduction to Maximally-Localized Wannier Functions (3)
- Drift and Hall mobility of two-dimensional materials from first principles (2022) (3)
- An integrated framework for multi-scale multi-physics numerical modelling of interface evolution in welding (2012) (3)
- Ab-initio simulation of Heme using GGA+U: a step toward accurate spin-state energetics (2005) (3)
- Erratum: Chemistry (Proc Natl Acad Sci USA (2012) 105 29 (9886-9891)) (2013) (3)
- Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation (2000) (3)
- Electronic Structure of Water from Koopmans-Compliant Functionals. (2021) (3)
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds (Data download) (2017) (3)
- Piezoelectric softening by Nb substitution in (Ba,Pb)ZrO3 ceramics (2017) (3)
- An integrated framework for multi-scale multi-physics numerical modelling of interface evolution in welding (2012) (3)
- Electrostatics in periodic boundary conditions and real-space corrections (vol 77, 115139, 2008) (2011) (3)
- Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals (2021) (3)
- Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO. (2021) (3)
- O 2 alloys : A possible route to stabilize carbon-based silica-like solids ? (2007) (3)
- Theoretical study of the performance for short channel carbon nanotube transistors with asymmetric contacts (2008) (3)
- Bayesian Neural Networks at Finite Temperature (2019) (3)
- Nanoscale-Resolved Surface-to-Bulk Electron Transport in CsPbBr3 Perovskite (2022) (2)
- Electronic Structure and Reactivity of Transition Metal Complexes (2010) (2)
- Efficient Kr/Xe separation from triangular g-C3N4 nanopores, a simulation study (2020) (2)
- General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials (2022) (2)
- \textit{Ab Initio} Theory of Nuclear Magnetic Resonance Shifts in Metals (2005) (2)
- Work function of functionalized single-wall carbon nanotubes (2007) (2)
- Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn5Si3 (2021) (2)
- Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials (2021) (2)
- Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride (2018) (2)
- Microscopic picture of paraelectric perovskites from structural prototypes (2021) (2)
- Energy Level Alignment at the Cobalt Phosphate/Electrolyte Interface: Intrinsic Stability vs Interfacial Chemical Reactions in 5 V Lithium Ion Batteries. (2021) (2)
- Koopmans Spectral Functionals in Periodic Boundary Conditions. (2022) (2)
- Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy (2022) (2)
- Structural, mechanical, and electronic properties of novel thiophene-based electroactive materials and devices from first-principles (2004) (2)
- AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance (2020) (1)
- Anharmonic effects in carbon nanotubes: from thermal expansion to phonon lifetimes (2006) (1)
- On the design of solid-state Li-ion batteries (2021) (1)
- Transport properties of RTILs from classical molecular dynamics (2012) (1)
- Effects of filling in CoSb[subscript 3]: Local structure, band gap, and phonons from first principles (2010) (1)
- Gas Transport across Carbon Nitride Nanopores: A Comparison of van der Waals Functionals against the Random-Phase Approximation (2021) (1)
- Phonon-assisted luminescence in qubits from many-body perturbation theory (2021) (1)
- Plus Significance Statements Rippling ultrafast dynamics of suspended 2 D monolayers , graphene (2016) (1)
- Surface Phonon Dispersion of Bi$_2$Te$_3$(111): Evidence for a Prominent Surface Acoustic Wave and the Role of van der Waals Interactions (2018) (1)
- koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals (2023) (1)
- pi-Stacking in thiophene oligomers as the driving force for electroactive materials and devices. (2005) (1)
- Pi-stacking in charged thiophene oligomers (2004) (1)
- Infrared-active phonons in one-dimensional materials and their spectroscopic signatures (2022) (1)
- Koopmans' spectral functionals: an open-source periodic-boundary implementation (2021) (1)
- Dynamics and Thermodynamics of a Novel Phase of NaAlH4 (vol 103, 185901, 2009) (2010) (1)
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- Electron-transfer diabatic free energy surfaces from first-principles molecular dynamics (2005) (1)
- Phonon Dispersions of a Single-Wall (8,0) Carbon Nanotube: Effects of the Rotational Acoustic Sum Rule and of Surface Attachment (2004) (1)
- Testing Koopmans spectral functionals on the analytically solvable Hooke's atom. (2022) (1)
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- Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites (2023) (1)
- First-principles Simulation of Electrochemical Systems at Fixed Applied Voltage: Vibrational Stark Effect for CO on Platinum Electrodes (2008) (1)
- Car-Parrinello simulations of ATP hydrolysis in myosin (2003) (1)
- Hubbard interactions from density-functional perturbation theory (2018) (1)
- Thermal conductivity of glasses above the plateau: first-principles theory and applications (2022) (1)
- Direct and Indirect Effects of Filling on Electronic Structure of Skutterudites (2009) (1)
- Koopmans compliance: a functional theory for spectral properties (2019) (0)
- AiiDA-defects: An automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials (2023) (0)
- Structural Properties of Liquid Sodium Surfaces from AB Initio Molecular Dynamics (2003) (0)
- First-principles characterization of carbon nanotubes functionalized with [2+1] cycloadditions (2007) (0)
- Modeling realistic nanostructures with maximally-localized Wannier functions (2007) (0)
- A self-consistent site-dependent DFT+U approach for defects in transition metal oxides (2019) (0)
- Interplay between Superconductivity and Strain in Al and Nb from First-Principles: a Maximally Localized Wannier Functions Approach (2010) (0)
- Quasiparticle properties of DNA bases from GW calculations in a Wannier basis (2009) (0)
- Chemical reactions at surfaces: New insights from first-principles molecular dynamics (2002) (0)
- Quantum Simulations of Materials and Nanostructures (Q-SIMAN). Final Report (2015) (0)
- Metallic Systems: a Quantum Chemistry Perspective (2011) (0)
- Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases. (2020) (0)
- Thermal transport in thermoelectric skutterudites: first-principles and phenomological approaches (2010) (0)
- Strain-dependence of the superconducting critical temperature Tc in Al and Nb simple crystals from first-principles (2009) (0)
- 3.012 Fundamentals of Materials Science, Fall 2003 (2003) (0)
- Examining the transition state myosin-ATP complex with classical and Car-Parrinello molecular dynamics simulations (2002) (0)
- Materials Informatics: Overview (2019) (0)
- CHAPTER 14 Electronic Structure and Reactivity of Transition Metal Complexes (2010) (0)
- Ab initio molecular dynamics simulation of ATP hydrolysis in myosin (2003) (0)
- Novel 2-D Materials for Tunneling FETs: an Ab-initio Study (2018) (0)
- Prediction of a new type-I antiferromagnetic Weyl semimetal in the full-Heusler compound InMnTi2 (2022) (0)
- Constitutive Description of Large Elastic Deformations in Diamond and Silicon Crystals from First-Principles (2010) (0)
- Density-functional theory: time to move up? (2013) (0)
- Koopmans-compliant functionals as spectral theories: molecules, solids, and liquids (2017) (0)
- Interplay between oxygen vacancies, strain, and magnetism in SrMnO 3 : a self-consistent site-dependent DFT+U study (2019) (0)
- Novel two-dimensional materials from high-throughput computational exfoliation (2020) (0)
- Realistic nanostructures from first-principles: fluxional handles to control the conductance of carbon nanotubes (2006) (0)
- COLL 408-Challenges in first-principles surface electrochemistry (2007) (0)
- Electron-phonon interactions in transition metal oxides in the framework of DFT+U (2021) (0)
- Driving exascale computational science with AiiDA (2020) (0)
- Thermal stability and diffusion of defects on an Al(100) (2007) (0)
- A First-principles Molecular Dynamics Investigation of Superionic Conductivity (2007) (0)
- PHYS 400-A self-consistent Hubbard U approach to transition metal chemistry (2007) (0)
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- 22.00J / 1.021J / 2.030J / 3.021J / 10.333J / 18.361J / HST.558J Introduction to Modeling and Simulation, Spring 2006 (2006) (0)
- Local ordering and structural instabilities in (Na,Bi)TiO$_3$ perovskites (2009) (0)
- Accurate binding curves in transition-metal molecules using a DFT plus U(R) approach (2010) (0)
- Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials. (2023) (0)
- Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt 2 HgSe (2019) (0)
- Ballistic Transport in Nanostructures from First-Principles Simulations (2003) (0)
- Virtual teaching laboratories – hands-on at a distance (2021) (0)
- Improving electronic structure methods to predict nano-optoelectronics and nano-catalyst functions. (2009) (0)
- First-principles simulations of finite systems under pressure: a novel approach (2004) (0)
- Ballistic Transport in Nanostructures, and its Application to Functionalized Nanotubes (2004) (0)
- F eb 2 00 7 Hydrogen Dynamics in Superprotonic CsHSO (2022) (0)
- Electronic and thermal transport in carbon nanostructures: the role of low-frequency modes (2009) (0)
- Thermodynamics and Kinetics of Phase Transformations in Hydrogen Storage Materials (2011) (0)
- Data Management Plan (DMP) for MaX Centre of Excellence (2019) (0)
- Maximally-localized Wannier functions in molecules and periodic solids (1998) (0)
- Charge-transfer reactions, energy gaps, and electron-transfer diabatic surfaces (2007) (0)
- In Situ Nucleation‐Decoupled and Site‐Specific Incorporation of Å‐Scale Pores in Graphene Via Epoxidation (2022) (0)
- Abstract Submitted for the MAR05 Meeting of The American Physical Society (2004) (0)
- Understand, Predict, and Design (2005) (0)
- Novel Vistas in Thermal Transport: Relaxons, Frictions, Viscosities, and Coherences (2019) (0)
- The electroreduction of hydrogen on Pt(111) (2002) (0)
- Electronic Dielectric Response and Effective Charges for Ferroelectrics in the Weighted Density Approximation (2000) (0)
- Adatom-Induced Local Melting (2018) (0)
- Thermal conductivity of silicon-germanium alloys and superlattices from first-principles (2010) (0)
- Ab initio simulations of grain boundary sliding in aluminum and nickel (2008) (0)
- 2 S ep 2 00 9 Linear and Non-linear Susceptibilities from Diffusion Quantum Monte Carlo : Application to Periodic Hydrogen Chains (2017) (0)
- First report on verification and validation of codes and on the data analytics pilots (2020) (0)
- Structural, thermodynamic and transport properties of functionalized carbon nanotubes from first-principles (2005) (0)
- Integration of high-throughput, provenance and dissemination: the case of novel 2D materials (2018) (0)
- Polymer actuators from first principles (2007) (0)
- Layering at liquid metal surfaces and interfaces: Friedel oscillations and confinement effects (2005) (0)
- Proposal for CECAM / Psi-k workshop 2007 Maximally Localized Wannier Functions : Concepts , Applications , and Beyond SCIENTIFIC ORGANIZERS (2006) (0)
- Thermal conductivity of silicon-germanium alloys from first-principles (2009) (0)
- An Integrated Computational and Experimental Approach Toward the Design of Materials for Fuel Cell Systems (2012) (0)
- QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (2018) (0)
- Dynamics and Thermodynamics of a Novel Phase of NaAlH[subscript 4] (2009) (0)
- A ug 2 01 1 Variational Minimization of Orbital-dependent Density Functionals (2011) (0)
- Vibrational Recognition of CO Adsorption Sites from Density-Functional Perturbation Theory (2006) (0)
- Photoemission Spectroscopy and Orbital Imaging from Koopmans-Compliant Functionals (2014) (0)
- What carries heat in novel 2D semiconductors (2016) (0)
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- Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions (2022) (0)
- Seamlessly share computed materials properties with their full provenance: Integration of AiiDA and TCOD (2017) (0)
- Complex magnetic structure and spin waves of the noncollinear antiferromagnet <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Mn</mml:mi></mml:mrow><mml:mn>5</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi>Si</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml: (2022) (0)
- First report on workflows for the various flagship codes and on the capability of running them on pre-exascale machines (2020) (0)
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- 22.00J / 1.021J / 3.021J / 10.333J / 18.361J / 2.030J / HST.558 Introduction to Modeling and Simulation, Spring 2002 (2002) (0)
- Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials (2022) (0)
- Hybridization driving distortions and multiferroicity in rare-earth nickelates (2022) (0)
- Phonon lifetimes and thermal conductivity of graphene from first-principles (2010) (0)
- Electronic Structure and Transport Properties of Ternary Skutterudite: CoX(3/2)Y(3/2) (2009) (0)
- In Situ Nucleation‐Decoupled and Site‐Specific Incorporation of Å‐Scale Pores in Graphene Via Epoxidation (Adv. Mater. 51/2022) (2022) (0)
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- Quantum ESPRESSO at the exascale (2020) (0)
- Thermal expansion in carbon nanotubes (2007) (0)
- A complementary screening for quantum spin Hall insulators in 2D exfoliable materials (2022) (0)
- Anharmonic phonon lifetimes in graphene, graphite and carbon nanotubes (2007) (0)
- Quantitative Description of Electron Transfer Reactions (2010) (0)
- Computational screening of experimental structural repositories for novel Li-ion conductors (2019) (0)
- One-dimensional metallic wires at phase-engineered boundaries in two-dimensional materials (2016) (0)
- Luttinger liquid parameters of carbon nanotubes from first-principles calculations (2007) (0)
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- Combined effect of fiber geometry and misalignment for fiberglass or HM-graphite-reinforced polyester (1991) (0)
- Maximally Localized Wannier Functions: Concepts, Applications, and Beyond (2007) (0)
- Car-Parrinello molecular dynamics applied to the ATP hydrolysis reaction in myosin (2001) (0)
- Materials Cloud, a platform for open computational science (2020) (0)
- Thermodynamics and kinetics of group-IV nanoparticles under pressure (2005) (0)
- Ballistic transport in nanostructures: a combined Car-Parrinello and maximally-localized Wannier functions approach (2003) (0)
- Integration of Theoretical Crystallography Open Database and AiiDA (2015) (0)
- High-throughput search for topological insulators in two-dimensional materials (2017) (0)
- Alternative approach to ab-initio NMR spectra for periodic systems (2007) (0)
- MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS (1996) (0)
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- Unified theory of thermal transport in crystals and glasses (2019) (0)
- Here and now: the intersection of computational science, quantum-mechanical simulations, and materials science (2017) (0)
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- Schottky Barrier Heights in CNT-Metal Junctions from First-principles (2008) (0)
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- Fully-automated construction of Maximally Localized Wannier Functions: High-Throughput calculations of material properties (2019) (0)
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- An Assessment of Hubbard U Corrections on Manganese Oxide Clusters (2009) (0)
- Energetic, structural and vibrational properties of carbon monoxide on transition-metal surfaces: a linear-response approach to the energy puzzle (2006) (0)
- Fine Size Control of Pt Clusters on Carbon Nanotubes and The Relationship between Their Electronic Structure and CO Adsorption Strength (2006) (0)
- Materials Design from First-Principles (2015) (0)
- Total energy performance of non-Koopmans functionals (2010) (0)
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- Quasiparticle carrier dynamics in graphene from first principles (2014) (0)
- Valley-engineering mobilities in 2D materials (2019) (0)
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- 3.320 Atomistic Computer Modeling of Materials, Spring 2003 (2003) (0)
- On the Kinetic Theory of Thermal Transport in Crystals (2020) (0)
- Excited-state properties of organic photovoltaic materials from a many-body Lanczos-GW approach and time-dependent density functional theory (2010) (0)
- Erratum: Thermal Transport in Crystals as a Kinetic Theory of Relaxons [Phys. Rev. X 6 , 041013 (2016)] (2020) (0)
- Fermi energy determination for advanced smearing techniques (2022) (0)
- Fluxional handles for direct control of conductance in functionalized carbon nanotubes (2006) (0)
- A Converse Approach to NMR Chemical Shifts for Norm-Conserving Pseudopotentials (2010) (0)
- High-throughput searches for novel two-dimensional materials and solid-state Li-ion conductors (2019) (0)
- Conductance preservation of carbene-functionalized metallic single-walled carbon nanotubes. (2011) (0)
- Phonon hydrodynamics in two-dimensional materials Supplementary Information (2015) (0)
- Functionalizing Nanotubes for Novel Properties and Devices - an Integrated Theoretical and Experimental Approach (2004) (0)
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- Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations (2004) (0)
- Plasticity and energy absorption at the nanoscale: kinetics and chemical control (2006) (0)
- Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism (2007) (0)
- Electronic-structure and quantum conductance of pristine and defective graphene layers and ribbons (2007) (0)
- Microscopic description of oxide perovskites and automated high-throughput analysis of their energy landscape (2016) (0)
- Non-Koopmans correction to the convexity and inaccuracy of orbital levels in local and semilocal density-functional theories (2010) (0)
- The converse approach to NMR chemical shifts from first-principles: application to finite and infinite aromatic compounds (2009) (0)
- Ab-initio investigation of thermal transport in alloyed and nanostructured materials (2012) (0)
- Prediction of a room-temperature and switchable Kane-Mele quantum spin Hall insulator (2017) (0)
- Complex wet-environments in electronic-structure calculations (2016) (0)
- Accurate binding energies in transition-metal molecules using a position-dependent GGA+U(R) approach (2010) (0)
- Dielectric properties of correlated oxides: a GGA+U electric-enthalpy approach (2007) (0)
- A first-principles study of $\pi$-stacking in charged oligothiophenes in the presence of counterions (2006) (0)
- High-throughput prediction of novel two-dimensional materials (2016) (0)
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- First principles MD simulations of proton diffusion in cubic perovskite BaZrO$_{3}$ (2012) (0)
- Ab Initio Investigation of Grain Boundary Sliding (1995) (0)
- Charge-transfer effects and counterions in electroactive polymers (2005) (0)
- Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways (2017) (0)
- DFT$+U(\omega)$: Frequency-dependent Hubbard $U$ correction (2016) (0)
- A first-principles study of the electropotential dependent shape stability of metal nanoparticles (2009) (0)
- A GGA+U approach to realistic modeling of transition-metal complexes (2008) (0)
- First-Principles Thermodynamics of CsSnI3 (2023) (0)
- Screening and linear response in Koopmans-compliant functionals (2017) (0)
- A First-principles Investigation of Superionic Behavior: $\alpha$-AgI as a Case Study (2005) (0)
- Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction (2018) (0)
- Extended space Car-Parrinello molecular dynamics (2001) (0)
- Stacking of conjugated oligomers and polymers in solution from first-principles (2005) (0)
- First principles study of the aggregation of oligo and polythiophene cations in solution (2005) (0)
- First principles EPR spectra of organic transition metal complexes (2010) (0)
- Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations (2014) (0)
- Optimally localized Wannier functions for composite energy bands. (1997) (0)
- Dielectric response of carbon and boron nitride nanotubes from first-principles calculations (2007) (0)
- TDDFT+{\it U} for transition-metal complexes (2009) (0)
- Abstract Submitted for the MAR10 Meeting of The American Physical Society First-Principles Design of Conductance Switching in Functional- ized Carbon Nanotubes (2012) (0)
- Optical spectroscopies of materials from orbital-dependent approximations (2013) (0)
- Anharmonic phonon lifetimes in carbon nanotubes, graphene and graphite (2008) (0)
- Solids that are also liquids: elastic tensors of superionic materials (2023) (0)
- Structure and dynamics of liquid water and aqua ferrous-ferric complexes from first-principles molecular dynamics (2004) (0)
- Computational quest for high-mobility 2D materials (2019) (0)
- Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials (2023) (0)
- Un «New Deal» (europeo) per scienza e tecnologia (2020) (0)
- Quantitative description of electron-transfer reactions from first-principles (2010) (0)
- Spin-Delocalization in Molecular Orbital Kondo Resonance (2010) (0)
- A First-principles Investigation of Superprotonic Activity in CsHSO$_4$ (2006) (0)
- First-Principles Study of Non-Heme Fe(II) Halogenase SyrB2 Reactivity (2010) (0)
- Quantum thermal transport in glasses: the role of anharmonicity (2020) (0)
- Vibrational recognition of adsorption sites for CO adsorbed on transition-metal surfaces (2005) (0)
- First-principles investigation of organic photovoltaic materials C[subscript 60], C[subscript 70], [C[subscript 60]]PCBM, and bis-[C[subscript 60]]PCBM using a many-body G[subscript 0]W[subscript 0]-Lanczos approach (2015) (0)
- Projectability disentanglement for accurate and automated electronic-structure Hamiltonians (2023) (0)
- Erratum: Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds [Phys. Rev. B 102 , 235159 (2020)] (2022) (0)
- First Data Management Plan (2019) (0)
- Maximally--localized Wannier Functions in Antiferromagnetic MnO. (2001) (0)
- Electronic Structure of DNA: A Maximally-Localized Wannier Function Approach (2007) (0)
- Electronic and dielectric properties of organic photovoltaic compounds from first principles (2012) (0)
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What Schools Are Affiliated With Nicola Marzari?
Nicola Marzari is affiliated with the following schools: