Nicola Marzari

Q: What Schools Are Affiliated With Nicola Marzari

Nicola Marzari is affiliated with the following schools: University of Oxford, University of Buenos Aires, École Polytechnique Fédérale de Lausanne, Massachusetts Institute of Technology, Nanyang Technological University, University of Cambridge

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Nicola Marzari

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Materials Science

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#116

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Applied Physics

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engineering Degrees

Nicola Marzari

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#5594

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physics Degrees

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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)
Intrinsic edge excitons in two-dimensional MoS2 (2019) (1)
STRAIN-DEPENDENCE OF THE SUPERCONDUCTING CRITICAL TEMPERATURE Tc IN Al, Nb AND Nb3Sn CRYSTALS (2008) (1)
First-principles study of the surface energies, work functions, and surfa ce relaxations of low index metallic surfaces (2008) (1)
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)
Efficiency and accuracy in transition-metal chemistry: a self-consistent GGA+U approach (2006) (1)
A High‐Throughput Computational Study Driven by theAiiDAMaterials Informatics Framework and thePAULING FILEas Reference Database (2019) (1)
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)
Fast screening of solid-state lithium-ion conductors (2018) (0)
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)
On the role of nanostructure on the thermal conductivity of skutterudite thermoelectrics (2011) (0)
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)
PHonon User ’ s Guide (0)
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)
Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn$_5$Ge$_3$ (2022) (0)
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)
Energies and spectra of solids from the algorithmic inversion of localized $GW$ (2023) (0)
Arsenene and Antimonene as new candidates for next-generation devices (2016) (0)
Novel materials in the Materials Cloud 2D database (2022) (0)
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)
Dynamics and thermodynamics of superionic materials: the case of α-AgI (2005) (0)
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)
On the origin of the polymorphic phase transition in KNN (2010) (0)
Elucidating the roles of Ca plus plus and Mg plus plus in ATP hydrolysis in myosin from first principles and classical mechanical calculations (2001) (0)
Schottky Barrier Heights in CNT-Metal Junctions from First-principles (2008) (0)
Exploring the Local Nature of Transition-Metal Chemistry via Tunable Pseudopotentials (2004) (0)
Fully-automated construction of Maximally Localized Wannier Functions: High-Throughput calculations of material properties (2019) (0)
Intrinsic edge excitons in two-dimensional MoS (2019) (0)
Accurate electronic-structure description of Mn complexes: a GGA+U approach (2008) (0)
Tight-binding Study of Compressed Solid Hydrogen (2000) (0)
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)
An overview of the spin dynamics of antiferromagnetic Mn$_5$Si$_3$ (2023) (0)
Quasiparticle carrier dynamics in graphene from first principles (2014) (0)
Valley-engineering mobilities in 2D materials (2019) (0)
A first-principles molecular dynamics study of hydrogen diffusion in select fuel-cell materials (2006) (0)
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)
OPTIMADE, an API for exchanging materials data (2021) (0)
5 Scientific Highlight of the Month a Report on the Dpg 2013 Spring Meeting and the Volker Heine Symposium (0)
First-Principles Design of Conductance Switching in Functionalized Carbon Nanotubes (2010) (0)
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)
Ab-initio calculations on the energetics of H-2 oxidation by FeO+ using GGA+U (2005) (0)
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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