Francesco Mauri
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Physics
Francesco Mauri's Degrees
- PhD Physics University of Milan
- Masters Physics University of Milan
- Bachelors Physics University of Milan
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(Suggest an Edit or Addition)Francesco Mauri'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)
- Raman spectrum of graphene and graphene layers. (2006) (10786)
- Advanced capabilities for materials modelling with Quantum ESPRESSO (2017) (2667)
- The Raman Fingerprint of Graphene (2006) (1679)
- All-electron magnetic response with pseudopotentials: NMR chemical shifts (2001) (1264)
- Breakdown of the adiabatic Born-Oppenheimer approximation in graphene. (2007) (1055)
- Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials (2007) (673)
- Kohn anomalies and electron-phonon interactions in graphite. (2004) (660)
- Advanced capabilities for materials modelling with Quantum ESPRESSO. (2017) (578)
- Born-Oppenheimer Breakdown in Graphene (2006) (472)
- Structure, stability, edge states, and aromaticity of graphene ribbons. (2008) (455)
- Theory of double-resonant Raman spectra in graphene: Intensity and line shape of defect-induced and two-phonon bands (2011) (449)
- Nonadiabatic Kohn anomaly in a doped graphene monolayer. (2006) (415)
- First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view. (2012) (402)
- Thermal conductivity of graphene and graphite: collective excitations and mean free paths. (2014) (401)
- Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects (2006) (398)
- Phonon-mediated superconductivity in graphene by lithium deposition (2012) (367)
- Phonon hydrodynamics in two-dimensional materials (2015) (342)
- Accurate first principles prediction of 17O NMR parameters in SiO2: assignment of the zeolite ferrierite spectrum. (2003) (333)
- Raman spectroscopy as probe of nanometre-scale strain variations in graphene (2014) (325)
- Phonon anharmonicities in graphite and graphene. (2007) (311)
- Two-Dimensional Self-Assembly of Supramolecular Clusters and Chains (1999) (303)
- High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor. (2015) (301)
- Phonon linewidths and electron-phonon coupling in graphite and nanotubes (2005) (290)
- Magnesium incorporation into hydroxyapatite. (2011) (288)
- First-principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2. (2002) (265)
- X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz (2002) (239)
- Impact of the electron-electron correlation on phonon dispersion:Failure of LDA and GGA DFT functionals in graphene and graphite. (2008) (212)
- Electron transport and hot phonons in carbon nanotubes. (2005) (206)
- Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model (2008) (204)
- First-principles modeling of the infrared spectrum of kaolinite (2001) (194)
- Clar's theory, pi-electron distribution, and geometry of graphene nanoribbons. (2010) (189)
- Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides (2013) (186)
- Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory (2007) (184)
- Ab initio variational approach for evaluating lattice thermal conductivity (2012) (176)
- Variations in the work function of doped single- and few-layer graphene assessed by Kelvin probe force microscopy and density functional theory (2011) (168)
- Unified theory of thermal transport in crystals and glasses (2019) (167)
- Transport properties of graphene in the high-current limit. (2009) (165)
- Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride (2019) (158)
- Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study (2009) (157)
- Anomalous High‐Temperature Superconductivity in YH6 (2021) (157)
- Theoretical explanation of superconductivity in C6Ca. (2005) (153)
- An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. (2005) (153)
- Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene (2013) (150)
- Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system (2016) (146)
- Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids. (2005) (143)
- First-Principles Calculation of 17O, 29Si, and 23Na NMR Spectra of Sodium Silicate Crystals and Glasses (2004) (142)
- Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra. (2001) (132)
- Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study (2009) (132)
- Si-O-Si bond-angle distribution in vitreous silica from first-principles 29 Si NMR analysis (2000) (131)
- Doping in carbon nanotubes probed by Raman and transport measurements. (2007) (129)
- A comparison of methods for the calculation of NMR chemical shifts (1999) (129)
- Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe$_2$ (2009) (129)
- Electron-phonon coupling and electron self-energy in electron-doped graphene: calculation of angular resolved photoemission spectra (2007) (126)
- Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene (2017) (126)
- Ab initio study of gap opening and screening effects in gated bilayer graphene (2009) (124)
- First-principles theory of anharmonicity and the inverse isotope effect in superconducting palladium-hydride compounds. (2013) (123)
- Electron-phonon interactions and the intrinsic electrical resistivity of graphene. (2014) (123)
- Boroxol Rings in Liquid and Vitreous B2O3 from First Principles. (2008) (122)
- A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen. (2005) (119)
- First-principles study of the OH-stretching modes of gibbsite (2006) (119)
- First-principles theory of the EPR g tensor in solids: defects in quartz. (2001) (117)
- Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials. (2016) (116)
- First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: Fromα-quartz to high-Tccompounds (2009) (110)
- Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations (2016) (109)
- First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity (2015) (107)
- Phonon dispersion and lifetimes in MgB2. (2002) (100)
- Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs (2015) (97)
- Dissociation products and structures of solid H 2 S at strong compression (2015) (96)
- Charge-density wave and superconducting dome in TiSe2 from electron-phonon interaction. (2011) (94)
- NMR chemical shifts of ice and liquid water: The effects of condensation (2000) (93)
- First-principles calculation of the 17O NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory. (2004) (90)
- Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation (2014) (89)
- Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations (2007) (88)
- Kohn anomalies and non-adiabaticity in doped carbon nanotubes (2007) (86)
- First-principles calculation of the infrared spectrum of hematite (2002) (85)
- Evidence for Flat Bands near the Fermi Level in Epitaxial Rhombohedral Multilayer Graphene. (2015) (85)
- Complete (1)H resonance assignment of beta-maltose from (1)H-(1)H DQ-SQ CRAMPS and (1)H (DQ-DUMBO)-(13)C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations. (2010) (83)
- Coupled dynamics of electrons and phonons in metallic nanotubes: Current saturation from hot-phonon generation (2006) (82)
- New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: A combined computational–experimental 43Ca NMR approach (2008) (79)
- Combined ab initio computational and experimental multinuclear solid‐state magnetic resonance study of phenylphosphonic acid (2004) (79)
- First-principles study of OH-stretching modes in kaolinite, dickite, and nacrite (2005) (79)
- Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia (2010) (77)
- First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass. (2005) (76)
- Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs (2004) (76)
- Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation (2017) (74)
- Position and momentum mapping of vibrations in graphene nanostructures (2018) (73)
- Structure, Bonding, and Geochemistry of Xenon at High Pressures (1997) (72)
- A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems. (2007) (72)
- First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica (2009) (72)
- Anharmonic phonon frequency shift in MgB 2 (2003) (72)
- Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation (2003) (71)
- Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach (2010) (71)
- Raman spectroscopy of graphene under ultrafast laser excitation (2017) (70)
- Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations. (2011) (69)
- Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe$_2$ under pressure (2015) (68)
- Current-voltage characteristics of graphene devices: Interplay between Zener-Klein tunneling and defects (2010) (68)
- Intrinsic charge transfer gap in NiO from Ni K-edge x-ray absorption spectroscopy (2009) (67)
- Magnetic response and NMR spectra of carbon nanotubes from ab initio calculations (2005) (67)
- Superconductivity from doping boron icosahedra (2003) (66)
- Density functional theory description of hole-trapping inSiO2: A self-interaction-corrected approach (2004) (65)
- Doped graphene as tunable electron-phonon coupling material. (2010) (64)
- Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability (2016) (64)
- First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5 (2017) (62)
- Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions (2009) (61)
- Structural and electronic relaxations around substitutional Cr3+ and Fe3+ ions in corundum (2003) (59)
- Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data (2010) (58)
- Intercalant and intermolecular phonon assisted superconductivity in K-doped picene. (2011) (57)
- Hidden polymorphs drive vitrification in B2O3. (2012) (56)
- The effect of radiation damage on local structure in the crystalline fraction of ZrSiO4: Investigating the 29Si NMR response to pressure in zircon and reidite (2003) (55)
- First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides (2014) (55)
- Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe. (2018) (54)
- Theoretical infrared absorption coefficient of OH groups in minerals (2008) (54)
- Signature of the two-dimensional phonon dispersion in graphene probed by double-resonant Raman scattering (2013) (52)
- First-principles calculation of 17O and 25Mg NMR shieldings in MgO at finite temperature: rovibrational effect in solids. (2005) (51)
- Giant nonadiabatic effects in layer metals: raman spectra of intercalated graphite explained. (2008) (51)
- Nonlocal pseudopotentials and magnetic fields. (2003) (51)
- First-principles calculation of the infrared spectrum of lizardite (2002) (50)
- NMR Chemical Shifts in Hard Carbon Nitride Compounds (1998) (50)
- First-principles calculation of H/D isotopic fractionation between hydrous minerals and water. (2010) (50)
- Structural relaxations around Ti, Cr and Fe impurities in α-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations (2005) (49)
- Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics (2015) (49)
- High-Tc superconductivity in superhard diamondlike BC5. (2008) (49)
- Ab initio resonant Raman spectra of diamond-like carbons (2005) (48)
- Implementation of high resolution 43Ca solid state NMR spectroscopy: toward the elucidation of calcium sites in biological materials. (2009) (48)
- Magnetic susceptibility of semiconductors by an all-electron first-principles approach (1997) (46)
- Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe_{2}. (2017) (46)
- Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride (2019) (45)
- {ital Ab initio} NMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon (1997) (45)
- Ab Initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates (2004) (44)
- Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory (2006) (44)
- Electronic structure of heavily doped graphene: The role of foreign atom states (2007) (43)
- Quantum Enhancement of Charge Density Wave in NbS2 in the Two-Dimensional Limit. (2019) (43)
- Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide (2015) (43)
- Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles (2018) (42)
- Spin and orbital magnetic response in metals: Susceptibility and NMR shifts (2007) (42)
- A biocompatible calcium bisphosphonate coordination polymer: towards a metal-linker synergistic therapeutic effect? (2013) (42)
- Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation (2018) (40)
- First Principles Calculations of NMR Parameters in Biocompatible Materials Science: The Case Study of Calcium Phosphates, β- and γ-Ca(PO3)2. Combination with MAS-J Experiments (2007) (40)
- Oxygen K -edge XANES of germanates investigated using first-principles calculations (2007) (39)
- Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration (2014) (38)
- Optomechanical Measurement of Thermal Transport in Two-Dimensional MoSe2 Lattices. (2019) (38)
- Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra (2007) (37)
- Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles (2016) (37)
- Optical phonons of graphene and nanotubes (2007) (37)
- Flat electronic bands in long sequences of rhombohedral-stacked graphene (2017) (36)
- First-principles theory of orbital magnetization (2009) (36)
- Theoretical investigation of iron isotope fractionation between pyrite, hematite and siderite (2010) (36)
- Electronic-enthalpy functional for finite systems under pressure. (2005) (36)
- First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): assignments, orientation of tensors by local field experiments and effect of molecular motion. (2007) (35)
- Multiple ionic-plasmon resonances in naturally occurring multiwall nanotubes: infrared spectra of chrysotile asbestos. (2002) (35)
- Electronic and vibrational properties of TiSe 2 in the charge-density-wave phase from first principles (2015) (35)
- XANES calculation with an efficient “non muffin-tin” method: application to the angular dependence of the Al K-edge in corundum (2005) (34)
- Erratum: Electron transport and hot phonons in carbon nanotubes (Phys. Rev. Lett. (2005) 95 (236802)) (2005) (34)
- New perspectives in the PAW/GIPAW approach: JP‐O‐Si coupling constants, antisymmetric parts of shift tensors and NQR predictions (2010) (34)
- Raman spectra of BN-nanotubes: Ab-initio and bond-polarizability model calculations (2005) (33)
- Black metal hydrogen above 360 GPa driven by proton quantum fluctuations (2019) (32)
- EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations (2006) (32)
- 1H, 13C, and 15N solid-state NMR studies of imidazole- and morpholine-based model compounds possessing halogen and hydrogen bonding capabilities (2008) (32)
- Canonical Statistical Averages of Coupled Quantum-Classical Systems (1993) (31)
- Formation of hot-electron ensembles quasiequilibrated in momentum space by ultrafast momentum scattering of highly excited hot electrons photoinjected into the Γ valley of GaAs (2016) (30)
- High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects (2018) (29)
- Probing the electrostatic environment of bilayer graphene using Raman spectra (2009) (29)
- Theory of resonant Raman scattering of tetrahedral amorphous carbon (2001) (29)
- The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects (2021) (29)
- Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene. (2014) (28)
- The aperiodic states of zircon: an ab initio molecular dynamics study (2003) (28)
- Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies (2015) (27)
- First‐principles calculations of NMR parameters for phosphate materials (2010) (26)
- Resonant diffraction in FeS 2 : Determination of the x-ray polarization anisotropy of iron atoms (2004) (25)
- Electron-phonon coupling and phonon self-energy in MgB 2 : Interpretation of MgB 2 Raman spectra (2004) (25)
- Anharmonic enhancement of superconductivity in metallic molecular Cmca − 4 hydrogen at high pressure: a first-principles study (2016) (25)
- GIPAW (gauge including projected augmented wave) and local dynamics in 13C and 29Si solid state NMR: the study case of silsesquioxanes (RSiO1.5)8. (2009) (25)
- Structural properties of carbon nanotubes derived from (13)C NMR (2011) (25)
- Weak anharmonic effects in MgB2 : A comparative inelastic x-ray scattering and Raman study (2007) (24)
- Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics (2014) (24)
- Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe_{2}. (2020) (24)
- Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach (2013) (24)
- Theoretical investigation of the anomalous equilibrium fractionation of multiple sulfur isotopes during adsorption (2009) (23)
- Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz. (2015) (22)
- van der Waals driven anharmonic melting of the 3D charge density wave in VSe2 (2021) (22)
- O(N) tight-binding molecular dynamics on massively parallel computers : an orbital decomposition approach (1996) (22)
- 17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7). (2008) (22)
- Dispersion effects in SiO2 polymorphs: An ab initio study (2015) (22)
- Comment on "New data on equilibrium iron isotope fractionation among sulfides: Constraints on mechanisms of sulfide formation in hydrothermal and igneous systems" by V.B. Polyakov and D.M. Soultanov (2012) (21)
- Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles (2019) (21)
- Characterizing intrinsic charges in top gated bilayer graphene device by Raman spectroscopy (2012) (20)
- Giant effective charges and piezoelectricity in gapped graphene (2019) (20)
- Ab initiog ‐tensor calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces (2010) (20)
- Quantum Monte Carlo Study of the Protonated Water Dimer. (2013) (19)
- SIGNATURE OF SURFACE STATES ON NMR CHEMICAL SHIFTS : A THEORETICAL PREDICTION (1999) (19)
- Local and nonlocal electron-phonon couplings in K 3 picene and the effect of metallic screening (2012) (19)
- Density-functional calculation of static screening in two-dimensional materials: The long-wavelength dielectric function of graphene (2015) (19)
- High-field transport in graphene: the impact of Zener tunneling (2015) (19)
- New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study. (2010) (19)
- First-principles determination of the Raman fingerprint of rhombohedral graphite (2017) (18)
- High-resolution solid state NMR experiments for the characterization of calcium phosphate biomaterials and biominerals (2011) (18)
- Extraordinary high room-temperature carrier mobility in graphene-WSe$_2$ heterostructures (2019) (18)
- High-order density-matrix perturbation theory (2003) (18)
- Density Functional Theory Study of the Structure and 13C Chemical Shifts of Retinylidene Iminium Salts (2000) (17)
- Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass (2013) (17)
- X-ray Diffraction and NMR Studies of Na3−nLinAlH6 (n = 0, 1, 2) Alanates Synthesized by High-Pressure Reactive Ball Milling (2009) (17)
- Anharmonicity and doping melt the charge density wave in single layer TiSe2. (2020) (16)
- Reducing the thermal conductivity of carbon nanotubes below the random isotope limit (2009) (16)
- Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer (2016) (15)
- Nanoscale mechanisms for the reduction of heat transport in bismuth (2016) (14)
- Hydrodynamic Heat Transport Regime in Bismuth: A Theoretical Viewpoint. (2018) (14)
- Stability of two-dimensional nanostructures (1999) (13)
- Origin of superconductivity of CaC6 and of other intercalated graphites (2006) (13)
- Equations of state ofRbxC60(x=3, 4, and 6) (2004) (13)
- Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect (2016) (13)
- Energy relaxation mechanism of hot-electron ensembles in GaAs: Theoretical and experimental study of its temperature dependence (2018) (13)
- Gate Tunable Magnetism and Giant Magnetoresistance in ABC-stacked Few-Layer Graphene (2019) (12)
- Quasicrystal-related phases in tetrahedral semiconductors: Structure, disorder, and ab initio calculations (1999) (12)
- Calcium phosphates: First-principles calculations vs. solid-state NMR experiments (2008) (12)
- SiCCSi antisite pairs in SiC identified as paramagnetic defects with strongly anisotropic orbital quenching (2010) (12)
- Optical phonons in nanotubes: electron-phonon coupling, Kohn anomalies, Peierls distortions and dynamic effects (2006) (12)
- Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions (2004) (12)
- X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra (2017) (11)
- First principles study of water adsorption on the (100) surface of zircon: Implications for zircon dissolution (2001) (11)
- Zener tunneling in the electrical transport of quasimetallic carbon nanotubes (2012) (11)
- Theory of the thickness dependence of the charge density wave transition in 1 T-TiTe2 (2020) (11)
- First-principles calculation of lattice thermal conductivity in crystalline phase change materials : GeTe , Sb 2 Te 3 , and Ge 2 Sb 2 Te 5 (2019) (11)
- Theoretical investigation of moganite (2005) (11)
- Nitrogen Donor Aggregation in 4H-SiC: g-Tensor Calculations (2007) (11)
- The double-resonance Raman spectra in single-chirality (n, m) carbon nanotubes (2017) (11)
- Comparative study of the phonons in nonsuperconducting BaC 6 and superconducting CaC 6 using inelastic x-ray scattering (2011) (11)
- Maximum Tc at the verge of a simultaneous order-disorder and lattice-softening transition in superconducting CaC6 (2008) (11)
- Erratum: Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations [Phys. Rev. B 94 , 085415 (2016)] (2017) (10)
- FIRST-PRINCIPLES WANNIER FUNCTIONS OF SILICON AND GALLIUM ARSENIDE (1996) (10)
- Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K 3 picene (2014) (9)
- Neutron scattering study of the high-energy graphitic phonons in superconducting CaC6 (2009) (9)
- Ga self‐interstitials in GaN investigated by ab‐initio calculations of the electronic g ‐tensor (2008) (9)
- Superconductivity in metal‐coated graphene (2012) (9)
- Structure, reactivity and spectroscopic properties of minerals from lateritic soils: insights from ab initio calculations (2007) (8)
- Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation (2017) (8)
- Boosting electronic transport in carbon nanotubes by isotopic disorder. (2009) (8)
- Wigner Formulation of Thermal Transport in Solids (2021) (8)
- Many-body Green's function approach to lattice thermal transport (2022) (8)
- Time-dependent self-consistent harmonic approximation: Anharmonic nuclear quantum dynamics and time correlation functions (2020) (8)
- Thermal transport in isotopically disordered carbon nanotubes: a comparison between Green’s functions and Boltzmann approaches (2009) (7)
- Field-effect-driven half-metallic multilayer graphene (2018) (7)
- Universal increase in the superconducting critical temperature of two-dimensional semiconductors at low doping by the electron-electron interaction. (2014) (7)
- Electronic density distorsion of NiO2 due to intercalation by Li (2004) (7)
- Comment on "Electronic structure of superconducting KC8 and nonsuperconducting LiC6 graphite intercalation compounds: evidence for a graphene-sheet-driven superconducting state". (2012) (7)
- Electric field exfoliation and high-TC superconductivity in field-effect hole-doped hydrogenated diamond (111) (2019) (6)
- Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation (2019) (6)
- Vibrational properties of tetrahedral amorphous carbon from first principles (1999) (6)
- van der Waals forces stabilize low-energy polymorphism in B2O3 : Implications for the crystallization anomaly (2019) (6)
- Publisher's Note: Electronic structure of heavily doped graphene: The role of foreign atom states [Phys. Rev. B 76 , 161406 (2007)] (2007) (6)
- Structural and electronic relaxations around substitutional Cr 3 + and Fe 3 + ions in corundum (2017) (6)
- The thermodynamic stability and simulated STM images of graphene nanoribbons (2009) (6)
- The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration. (2021) (5)
- Characterizing top gated bilayer graphene interaction with its environment by Raman spectroscopy (2011) (5)
- Intrinsic Vibrational Angular Momentum from Nonadiabatic Effects in Noncollinear Magnetic Molecules. (2021) (5)
- Ab-Initio Calculations on Borate Systems (2006) (5)
- SiCCSiAntisite Pairs as Dominant Irradiation Induced Defects in p-Type 4H-SiC (2009) (5)
- Kohn Anomalies in Graphite and Nanotubes (2004) (5)
- Ab initio calculation of the Cr K-edge in α-Al2O3:Cr3+ (2005) (5)
- Phonon dispersion and low energy anomaly in CaC$_6$. (2009) (5)
- Long-Range Rhombohedral-Stacked Graphene through Shear (2020) (5)
- Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking (2020) (4)
- First-principles theory of infrared vibrational spectroscopy of metals and semimetals: Application to graphite (2020) (4)
- Probing the doping in metallic and semiconducting carbon nanotubes by Raman and transport measurements (2007) (4)
- Electron-Phonon Interaction and Longitudinal-Transverse Phonon Splitting in Doped Semiconductors. (2022) (4)
- Publisher's Note: Electron Transport and Hot Phonons in Carbon Nanotubes [Phys. Rev. Lett. 95, 236802 (2005)] (2005) (4)
- Crystallographic distortion around chromium and iron in rubies and sapphires (2001) (3)
- Ab initio study of the LiH phase diagram at extreme pressures and temperatures (2019) (3)
- Tuning the Kohn Anomaly in the Phonon Dispersion of Graphene by Interaction with the Substrate and by Doping (2011) (3)
- Quantum phase diagram of high-pressure hydrogen (2022) (3)
- New Insight in Scandium-Mediated Growth Techniques: Sc-Related Defects in 4H-SiC and 6H-SiC (2007) (3)
- An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy (2005) (3)
- High- Tc superconductivity in weakly electron-doped HfNCl (2017) (3)
- Hybrid-functional electronic structure of multilayer graphene (2020) (3)
- Huge anharmonic effects in superconducting hydrides and transition metal dichalcogenides (2014) (2)
- Anharmonic melting of the charge density wave in single-layer TiSe2 (2019) (2)
- \textit{Ab Initio} Theory of Nuclear Magnetic Resonance Shifts in Metals (2005) (2)
- Dominant Role of Quantum Anharmonicity in the Stability and Optical Properties of Infinite Linear Acetylenic Carbon Chains. (2021) (2)
- First‐Principles Full‐Potential Calculations of the Fe K Pre‐Edge and Near‐Edge Structure in Carbonmonoxy‐Myoglobin (2007) (2)
- Anharmonicity and the isotope effect in superconducting lithium at high pressures: A first-principles approach (2017) (2)
- Silicon and carbon structures with icosahedral order, phason jumps, and disorder (2001) (2)
- Predicting the thermal conductivity in a graphene nanoflake from its response to a thermal impulse (2016) (2)
- Gate-Tunable Magnetism and Giant Magnetoresistance in Suspended Rhombohedral-Stacked Few-Layer Graphene. (2022) (2)
- Breakdown of the adiabatic approximation in a doped graphene monolayer and in metallic carbon nanotubes (2007) (2)
- X-ray natural linear dichroism (XNLD) applied to the determination of relaxations around transition metal impurities in α-Al2O3 (2005) (2)
- Bending rigidity and sound propagation in graphene (2020) (2)
- Enhancement of spin susceptibility and electron-phonon coupling by exchange interaction in Li$_x$ZrNCl at low doping: insight from hybrid functional approaches (2016) (2)
- Electron-phonon interaction and phonon frequencies in two-dimensional doped semiconductors (2022) (2)
- Electronic structure of TiSe2 from a quasi-self-consistent G0W0 approach (2020) (2)
- Ab-initio NMR chemical shift of diamond, CVD Diamond, andAmorphous Carbon (1997) (1)
- Fröhlich electron-phonon interaction and LO-TO splitting in doped semiconductors (2022) (1)
- The Edges of Hydrogen Terminated Graphene Ribbons Energetics, Bandstructure and Magnetization (2008) (1)
- Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of Li x ZrNCl (2016) (1)
- Erratum to "Theoretical investigation of the anomalous equilibrium fractionation of multiple sulfur (2009) (1)
- Phonon collapse and van der Waals melting of the 3D charge density wave of VSe$_2$ (2020) (1)
- Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces (1998) (1)
- Kohn Anomalies and Electron‐Phonon Coupling in Carbon Nanotubes (2005) (1)
- NUMBER 9 Phonon Dispersion and Lifetimes in MgB 2 (1)
- Corrigendum to “Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics” [Geochim. Cosmochim. Acta 163 (2015) 126–139] (2015) (1)
- New Developments in Quantum Molecular Dynamics: Excited State Dynamics and Large Scale Simulations (1994) (1)
- Si[subscript C]C[subscript Si] antisite pairs in SiC identified as paramagnetic defects with strongly anisotropic orbital quenching (2010) (1)
- X-ray Absorption Near-edge and Pre-edge Structure: The Contributions of ab initio Plane-wave Pseudopotential Calculations and of Multiplet Theory (2004) (1)
- HIGHLIGHT OF THE MONTH : ” Infrared spectrum of hydrous minerals from first-principles calculations ” Infrared spectrum of hydrous minerals from first-principles calculations (1)
- Weak Dimensionality Dependence of the Charge Density Wave Transition in NbSe$_2$ (2020) (1)
- First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $\alpha$-quartz to high-T$_c$ compounds (2009) (1)
- Study of insulator to metal transition in Rb4C60 by coherent and incoherent X-ray scattering under pressure (2006) (1)
- Thermal conductivity of glasses above the plateau: first-principles theory and applications (2022) (1)
- Raman spectroscopy of graphene under ultrafast laser excitation (2018) (1)
- Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals (2022) (1)
- Calandra and Mauri reply. (2014) (1)
- How to make graphene superconducting (2011) (1)
- Understanding electron-phonon interactions in doped graphene: the case of Li-intercalated graphite (2012) (1)
- Anharmonic effects in carbon nanotubes: from thermal expansion to phonon lifetimes (2006) (1)
- Inelastic X ray scattering under pressure to probe the quantum phase transition in the transition metal dichalcogenides (2017) (0)
- Thermal transport in isotopically disordered carbon nanotubes (2008) (0)
- This paper is published as part of a PCCP Themed Issue on: Solid-State NMR Spectroscopy (2009) (0)
- Probing enhanced electron-phonon coupling in graphene by infrared resonance Raman spectroscopy (2022) (0)
- Large impact of phonon lineshapes on the superconductivity of solid hydrogen (2023) (0)
- First-principles calculation of lattice thermal conductivity in crystalline phase change materials : GeTe , Sb 2 (2019) (0)
- XNLD applied to th edetermination of relaxation around impurities in corundum. (2005) (0)
- Solid state magnetic resonance from first principles: applications to silicates (2003) (0)
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- Temperature dependent phonon renormalization in metallic nanotubes (2007) (0)
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- Ab initio variational solution for lattice thermal conductivity in diamond (2012) (0)
- ELECTRON-PHONON AND PHONON-PHONON COUPLING IN SEMICONDUCTORS AND BISMUTH: THEORETICAL APPROACHES (2015) (0)
- A First Principles Approach to Thermal Transport in Nanomaterials (2012) (0)
- Exchange Enhancement of the Electron-Phonon Interaction: the Case of Weakly Doped Two-Dimensional Multivalley Semiconductors (2017) (0)
- Giant nonadiabatic effects in layer metals: Raman spectra of intercalated graphite and doped graphene explained. (2009) (0)
- Giant non-adiabatic effects in layer metallic compounds by first principles calculations (2008) (0)
- CDW temperature in bulk and monolayer transition metal dichalcogenides from first-principles (2019) (0)
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- QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (2018) (0)
- Black metal hydrogen above 360 GPa driven by proton quantum fluctuations (2020) (0)
- Enhancement of Superconductivity and Lattice Instability in Graphite-Intercalated CaC6 (2014) (0)
- Unusual Stoichiometry H4S3 Formed in Compressed H2S (2015) (0)
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- First principles theory of the EPR g-tensor in solids (2004) (0)
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- Rb4C60 equation of states and electronic density study by Compton scattering (2005) (0)
- Ab initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates. (2004) (0)
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- Born effective charges and vibrational spectra in super and bad conducting metals (2023) (0)
- Inverse Isotope Effect in Palladium Hydrides Explained by the Self-Consistent Harmonic Approximation (2013) (0)
- Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy (2008) (0)
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- Abstract Submitted for the MAR05 Meeting of The American Physical Society (2004) (0)
- First‐Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist′s Point of View (2013) (0)
- Neutron scattering study of the high-energy graphitic phonons in superconducting CaC (2010) (0)
- J un 2 00 4 Electron-phonon coupling and phonon self-energy in MgB 2 : do we really understand MgB 2 Raman spectra ? (2008) (0)
- First-principles simulations of finite systems under pressure: a novel approach (2004) (0)
- Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride (2020) (0)
- Position and momentum mapping of vibrations in graphene nanostructures (2019) (0)
- Ju l 2 01 7 HighT c superconductivity in weakly electron-doped HfNCl (2018) (0)
- Electron-phonon coupling in potassium-doped superconducting picene (2013) (0)
- Ab-initio study of doped bilayer graphene (2009) (0)
- Density functional theory description of hole-trapping in quartz: a successful self interaction corrected approach (2004) (0)
- Dipolar and J- Derived Solid State NMR Techniques and First Principles Calculations Applied to the Structure of Silicophosphates and to the Characterization of Phosphonate Grafting on Silica Nanoparticles (2006) (0)
- Interpreting magnetic resonance experiments from first principles (2005) (0)
- Ab initio calculation of double-resonant Raman spectra for bi-layer graphene PAOLA GAVA , LSI - (2012) (0)
- Anharmonic phonon lifetimes in graphene, graphite and carbon nanotubes (2007) (0)
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- High Pressure and Superconductivity: Intercalated Graphite Cac 6 as a Model System (2010) (0)
- Superconductivity in C 6 Ca explained. (2022) (0)
- Magnetic Band Gap Opening in Long Sequences of Rhombohedral-stacked Multilayer Graphene (2017) (0)
- Localized-orbital computation of linear and nonlinear susceptibilities (1994) (0)
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- Hydrogen bond symmetrization by proton quantum motion and high Tc superconductivity in Sulfur hydrides at high pressure. (2016) (0)
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- N ov 2 00 7 Temperature dependent phonon renormalization in metallic nanotubes (2007) (0)
- Quantum thermal transport in glasses: the role of anharmonicity (2020) (0)
- Phonon anomalies in Graphene induced by highly excited charge carriers (2017) (0)
- Raman spectra of bilayer graphene to probe the electrostatic environment (2009) (0)
- Raman spectra of bilayer graphene: a powerful probe of the electrostatic environment (2009) (0)
- Nanoscale Vibrational Spectroscopy of Graphene by Large-q EELS (2019) (0)
- Ab-initio calculation of magnetic susceptibility and NMR chemical shifts in solids and liquids (1997) (0)
- CHARGE, SPIN AND MOMENTUM DENSITY C428 (2005) (0)
- Ab initio calculation of double-resonant Raman spectra for bilayer graphene (2011) (0)
- PHonon User ’ s Guide (0)
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What Schools Are Affiliated With Francesco Mauri?
Francesco Mauri is affiliated with the following schools:
