Davide Donadio
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Physics
Davide Donadio's Degrees
- PhD Physics University of California, Berkeley
- Masters Physics University of California, Berkeley
- Bachelors Physics University of Milan
Why Is Davide Donadio Influential?
(Suggest an Edit or Addition)Davide Donadio'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
- Canonical sampling through velocity rescaling. (2007) (10313)
- PLUMED: A portable plugin for free-energy calculations with molecular dynamics (2009) (1266)
- Length-dependent thermal conductivity in suspended single-layer graphene (2014) (716)
- Promoting transparency and reproducibility in enhanced molecular simulations (2019) (437)
- Atomistic simulations of heat transport in silicon nanowires. (2009) (228)
- Homogeneous ice nucleation from supercooled water. (2011) (205)
- Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. (2006) (194)
- Crystal structure transformations in SiO2 from classical and ab initio metadynamics (2006) (170)
- Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential. (2008) (170)
- Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations (2015) (153)
- Thermal conductivity of isolated and interacting carbon nanotubes: comparing results from molecular dynamics and the boltzmann transport equation. (2007) (151)
- Nanophononics: state of the art and perspectives (2016) (145)
- Temperature dependence of the thermal conductivity of thin silicon nanowires. (2010) (142)
- Hamiltonian adaptive resolution simulation for molecular liquids. (2012) (132)
- First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals. (2011) (128)
- Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity. (2016) (125)
- Divergence of the thermal conductivity in uniaxially strained graphene (2013) (118)
- Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice (2016) (115)
- Thermal transport in nanoporous silicon: interplay between disorder at mesoscopic and atomic scales. (2011) (113)
- Ice nucleation at the nanoscale probes no man’s land of water (2013) (110)
- Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations. (2012) (103)
- Tuning thermal transport in ultrathin silicon membranes by surface nanoscale engineering. (2015) (103)
- Hyperbranched unsaturated polyphosphates as a protective matrix for long-term photon upconversion in air. (2014) (99)
- Heat transport in amorphous silicon: Interplay between morphology and disorder (2011) (98)
- Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids. (2019) (90)
- Thermal conductivity decomposition in two-dimensional materials: Application to graphene (2016) (89)
- Highly anisotropic thermal conductivity of arsenene: An ab initio study (2015) (87)
- Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach (2019) (83)
- An electrochemical thermal transistor (2018) (80)
- Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation (2001) (79)
- Surface-induced crystallization in supercooled tetrahedral liquids. (2008) (77)
- Polyamorphism of ice at low temperatures from constant-pressure simulations. (2004) (75)
- GROWTH OF NANOSTRUCTURED CARBON FILMS BY CLUSTER ASSEMBLY (1999) (75)
- Stability of hydrocarbons at deep Earth pressures and temperatures (2011) (69)
- Particle formation in the emulsion-solvent evaporation process. (2013) (67)
- Evolution of the structure of amorphous ice: from low-density amorphous through high-density amorphous to very high-density amorphous ice. (2005) (64)
- Molecular dynamics study of the solvation of calcium carbonate in water. (2007) (61)
- Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite (2016) (61)
- “Site Binding” of Ca2+ Ions to Polyacrylates in Water: A Molecular Dynamics Study of Coiling and Aggregation (2007) (58)
- Monte carlo adaptive resolution simulation of multicomponent molecular liquids. (2013) (58)
- Ab initio simulations of photoinduced interconversions of oxygen deficient centers in amorphous silica. (2001) (58)
- Pressure‐induced phase transitions in silicon studied by neural network‐based metadynamics simulations (2008) (56)
- Topological defects and bulk melting of hexagonal ice. (2005) (55)
- Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity (2017) (51)
- Thermal transport in phase-change materials from atomistic simulations (2012) (51)
- Morphology and temperature dependence of the thermal conductivity of nanoporous SiGe. (2011) (48)
- Quasi-Ballistic Thermal Transport Across MoS2 Thin Films. (2019) (47)
- Autocatalytic and cooperatively stabilized dissociation of water on a stepped platinum surface. (2012) (46)
- Mechanical Tuning of Thermal Transport in a Molecular Junction (2015) (45)
- Statistical mechanics of Hamiltonian adaptive resolution simulations. (2014) (44)
- From four- to six-coordinated silica: Transformation pathways from metadynamics (2007) (43)
- Nuclear Quantum Effects in Water: A Multiscale Study. (2014) (43)
- A Strategy to Suppress Phonon Transport in Molecular Junctions Using π-Stacked Systems (2017) (43)
- Dimensionality and heat transport in Si-Ge superlattices (2013) (43)
- DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations. (2008) (42)
- Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe (2015) (40)
- Direct observation of ultrafast hydrogen bond strengthening in liquid water (2020) (40)
- Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials. (2016) (39)
- First-Principle Analysis of the IR Stretching Band of Liquid Water (2010) (38)
- Interaction of charged amino-acid side chains with ions: an optimization strategy for classical force fields. (2014) (35)
- Cluster expansion and optimization of thermal conductivity in SiGe nanowires (2010) (35)
- Photoelasticity of sodium silicate glass from first principles (2004) (33)
- Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon. (2009) (31)
- Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. (2017) (30)
- Electronic effects in the IR spectrum of water under confinement. (2009) (29)
- Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles (2017) (29)
- High Seebeck Coefficient and Unusually Low Thermal Conductivity Near Ambient Temperatures in Layered Compound Yb2–xEuxCdSb2 (2018) (29)
- Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations (2018) (29)
- Influence of Temperature and Anisotropic Pressure on the Phase Transitions inα-Cristobalite (2008) (28)
- Thermal conductivity of one-, two- and three-dimensional sp2 carbon (2013) (27)
- Probing properties of water under confinement: infrared spectra. (2008) (27)
- Strongly tunable anisotropic thermal transport in MoS2 by strain and lithium intercalation: first-principles calculations (2019) (27)
- Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations. (2017) (26)
- Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces (2014) (26)
- Ab initio investigation of the melting line of nitrogen at high pressure (2010) (26)
- Flexible and Ultrasoft Inorganic 1D Semiconductor and Heterostructure Systems Based on SnIP (2019) (26)
- Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory (2012) (25)
- Photoelasticity of crystalline and amorphous silica from first principles (2003) (25)
- Thermal transport in free-standing silicon membranes: influence of dimensional reduction and surface nanostructures (2015) (24)
- A unified framework for force-based and energy-based adaptive resolution simulations (2014) (23)
- DFT research on the dehydroxylation reaction of pyrophyllite 2. Characterization of reactants, intermediates, and transition states along the reaction path. (2008) (22)
- Structural Complexity and High Thermoelectric Performance of the Zintl Phase: Yb21Mn4Sb18 (2019) (20)
- Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids (2020) (19)
- From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. (2016) (19)
- Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of MnxGey compounds (2020) (19)
- Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering (2018) (19)
- Tuning the Adsorption of Aromatic Molecules on Platinum via Halogenation (2014) (19)
- Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions (2011) (18)
- Exploring the rehydroxylation reaction of pyrophyllite by ab initio molecular dynamics. (2010) (17)
- Thermoelectric materials: Silicon stops heat in its tracks. (2010) (17)
- III-V Clathrate Semiconductors with Outstanding Hole Mobility: Cs8In27Sb19 and A8Ga27Sb19 (A = Cs, Rb). (2020) (17)
- Atomistic simulations of thermal conductivity in GeTe nanowires (2019) (16)
- Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces. (2016) (16)
- Efficient thermal diode with ballistic spacer. (2017) (16)
- Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids. (2017) (15)
- The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111) (2007) (15)
- Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations (2016) (15)
- Atomistic simulations of heat transport in real-scale silicon nanowire devices (2012) (14)
- Thermal transport across graphene step junctions (2018) (14)
- Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers. (2016) (13)
- Migration of positively charged defects in (alpha)-quartz (2007) (13)
- Anisotropic In-Plane Phonon Transport in Silicon Membranes Guided by Nanoscale Surface Resonators (2019) (11)
- Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution. (2020) (11)
- Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency: A first principles study (2016) (11)
- Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations (2017) (10)
- Thermal transport in amorphous small organic materials: a mechanistic study. (2020) (10)
- Theoretical investigation of methane under pressure. (2009) (10)
- Erratum: Thermal Conductivity of Isolated and Interacting Carbon Nanotubes: Comparing Results from Molecular Dynamics and the Boltzmann Transport Equation [Phys. Rev. Lett.99, 255502 (2007)] (2009) (9)
- Simulation of the grafting of organosilanes at the surface of dry amorphous silica (2008) (9)
- Simulation of atomic force microscopy of fractal nanostructured carbon films (2001) (9)
- Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling. (2021) (9)
- Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids. (2019) (8)
- Molecular Mechanism of Crystal Growth Inhibition at the Calcium Oxalate/Water Interfaces (2016) (8)
- Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps. (2011) (8)
- Solid Solution Yb2-xCaxCdSb2: Structure, Thermoelectric Properties, and Quality Factor. (2021) (8)
- Engineering Thermal Transport across Layered Graphene-MoS2 Superlattices. (2021) (8)
- Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. (2020) (8)
- Ab initio characterization of graphene nanoribbons and their polymer precursors (2012) (8)
- Mode localization and suppressed heat transport in amorphous alloys (2020) (8)
- Water on Pt(111): the importance of proton disorder (2007) (7)
- Elastic moduli of nanostructured carbon films (2004) (7)
- Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical Simulations (2013) (7)
- Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution: insights into peptide-induced polymorph selection (2015) (7)
- Nanofriction behavior of cluster-assembled carbon films. (2002) (6)
- Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite. (2008) (6)
- Beating the Thermal Conductivity Alloy Limit Using Long-Period Compositionally Graded Si1–xGex Superlattices (2020) (6)
- Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory (2016) (6)
- Freezing point depression in model Lennard-Jones solutions (2015) (6)
- Simulation of Dimensionality Effects in Thermal Transport (2015) (5)
- Practical algorithms to facilitate large-scale first-principles molecular dynamics (2009) (5)
- Advances in the optimization of silicon-based thermoelectrics: a theory perspective (2019) (5)
- Effect of crystallinity and thickness on thermal transport in layered PtSe2 (2022) (5)
- Non-equilibrium dynamics and structure of interfacial ice (2006) (4)
- Carbon dioxide, bicarbonate and carbonate ions in aqueous solutions under deep Earth conditions. (2020) (4)
- Publisher Correction: An electrochemical thermal transistor (2019) (3)
- Selective adsorption of a supramolecular structure on flat and stepped gold surfaces (2017) (3)
- Thermal Transport: Overview (2020) (2)
- Atomic scale characterization of nanostructured a-C:H films (2002) (2)
- Thermal transport in finite-size van der Waals materials: Modeling and Simulations (2018) (2)
- Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution (2021) (2)
- Mn-intercalated MoSe2 under pressure: Electronic structure and vibrational characterization of a dilute magnetic semiconductor. (2019) (2)
- Covalent Cluster-Assembled Carbon Solids (2001) (1)
- Ab initio investigation of the melting line of molecular nitrogen at high pressure (2010) (1)
- Thermal transport in free-standing silicon membranes: influence of dimensional reduction and surface nanostructures (2015) (1)
- Phonon dynamics and thermal conductivity of PtSe2 thin films: Impact of crystallinity and film thickness on heat dissipation (2021) (1)
- Non-Fourier heat transport in nanosystems (2022) (1)
- Unprecedented superstructure in the type I family of clathrates (2021) (1)
- Evolution of structure and transport properties of the Ba8Cu16P30 clathrate-I framework with the introduction of Ga (2022) (1)
- Publisher's Note: Heat transport in amorphous silicon: Interplay between morphology and disorder [Appl. Phys. Lett. 98, 144101 (2011)] (2011) (1)
- UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning. (2021) (1)
- The effect of temperature and anisotropic pressure on the phase transitions in $\alpha$-cristobalite (2008) (1)
- PbTe/PbSe Thermoelectric Nanocomposites: The Impact of Length Modulations on Lowering Thermal Conductivity (2022) (1)
- Adsorption of halogenated molecule on stepped metallic surfaces: the role of van der Waals interactions (2012) (0)
- Thermal conductivity of one-, two- and three-dimensional carbon (2021) (0)
- Large Scale molecular dynamics simulations of the crystallization of GeTe at the crystal-amorphous interface (2012) (0)
- Erratum: Photoelasticity of sodium silicate glass from first principles [Phys. Rev. B 70, 214205 (2004)] (2006) (0)
- A Hamiltonian theory of adaptive resolution simulations of classical and quantum models of nuclei (2015) (0)
- Largely tunable anisotropic thermal conductivity of pristine and lithiated MoS 2 (2018) (0)
- Directed phonon engineering in nanostructured Mn-Ge superlattices: Towards a description of heat transport in device-like structures (2014) (0)
- Vibrational properties of water under confinement: Electronic effects (2008) (0)
- Atomistic models of Si nanocrystals embedded in Si-rich nitride and oxide matrices (2010) (0)
- Hybrid Materials: Flexible and Ultrasoft Inorganic 1D Semiconductor and Heterostructure Systems Based on SnIP (Adv. Funct. Mater. 18/2019) (2019) (0)
- Crystal grain boundaries as efficient phonon scatterers: A computational approach to hierarchical thermoelectrics design (2013) (0)
- M ar 2 00 8 Canonical sampling through velocity-rescaling (2021) (0)
- Evolution of the structure of amorphous ice - from LDA through HDA to VHDA (2005) (0)
- ProtonWiresviaOne-DimensionalWaterChainsAdsorbedonMetallic Steps (2011) (0)
- New Trick for an Old Dog: From Prediction to Properties of "Hidden Clathrates" Ba2Zn5As6 and Ba2Zn5Sb6. (2023) (0)
- Aromatic molecules at ice surfaces: solvation and light absorption (2019) (0)
- Nucleationand surface induced crystallization in supercooled liquid water (2010) (0)
- Methane under pressure: dissociation reactions from ab initio simulation (2010) (0)
- Title Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency : A first principles study (2016) (0)
- Thermal conductivity decomposition in two-dimensional materials (2017) (0)
- Nanophononics: state of the art and perspectives (2016) (0)
- A comparative study of thermal transport in crystalline,amorphous and nano-porous silicon (2010) (0)
- Atomistic simulations of thermal transport in Si and SiGe based materials: From bulk to nanostructures (2010) (0)
- Title Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces : Zooming in on Kaolinite Permalink (2016) (0)
- Solidifying semiconductor nanocrystals from melts: Molecular dynamics simulations (2008) (0)
- Thermal conductance of graded silicon germanium superlattices (2016) (0)
- Resonances hindering of low frequency phonons in nanophononic metamaterials with ultra-low thermal conductivity (2016) (0)
- Spectral Analysis of Surface Controlled Phonon Transport in Nanophononic Metamaterials (2016) (0)
- (Invited) Ferroelectric Effect in SrTiO3 Promotes Photoelectrochemical Water Oxidation (2022) (0)
- Nanosession: Phase Change Materials (2013) (0)
- Thermal transport in Si-based disordered systems: amorphous silicon and silicon germanium alloys (2011) (0)
- Tuning thermal transport ultra-thin silicon membranes: Influence of surface nanostructures (2015) (0)
- Autocatalytic and cooperatively-stabilized dissociative adsorption of water on stepped metal surfaces (2013) (0)
- H-AdResS: A Hamiltonian method for adaptive resolution simulations (2013) (0)
- Ultra-Thin Silicon Membranes and Nanowires as Nanophononic and Thermoelectric Devices (2016) (0)
- Erratum: Photoelasticity of crystalline and amorphous silica from first principles [Phys. Rev. B68, 134202 (2003)] (2006) (0)
- From classical to quantum and back: Hamiltonian coupling of classical and Path Integral models of atoms (2015) (0)
- Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations (2016) (0)
- Infrared Spectra of Water and Simple Negative Ions from Ab-initio Simulations (2010) (0)
- Barbalinardo et al. Reply. (2022) (0)
- Thermal transport in low-dimensional systems: the case of Graphene and single layer Boron Nitride (2013) (0)
- Recent citations (2013) (0)
- Molecular dynamics simulations of thermal transport in thin silicon nanowires (2010) (0)
- An electrochemical thermal transistor (2018) (0)
- Thermal transport in nanostructured silicon membranes (2014) (0)
- Autocatalytic dissociation of water at stepped transition metal surfaces (2014) (0)
- Atomistic simulations of heat transport in nanostructures (2011) (0)
- Thermal diffusion and colored energy dissipation in hydrogen bonded liquids. (2016) (0)
- Erratum: Synergistic impeding of phonon transport through resonances and screw dislocations [Phys. Rev. B 103, 085414 (2021)] (2021) (0)
- Thermal Transport in Graphene from Large-scale Molecular Dynamics Simulations (2012) (0)
- Title Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles (2017) (0)
- Carbon Dioxide and Carbonate Ions in Aqueous Solutions at Deep Earth Conditions (2020) (0)
- Modeling the amorphous Na2Ge-GeSe2 chalcogenide system (2020) (0)
- Atomistic study of heat transport in SiGe alloys (2011) (0)
- Lattice thermal conductivity of nanostructured semiconductors from atomistic simulations (2009) (0)
- III–V Clathrate Semiconductors with Outstanding Hole Mobility: Cs₈In₂₇Sb₁₉ and A₈Ga₂₇Sb₁₉ (A = Cs, Rb) (2020) (0)
- Solvation of the chloride anion in water: ab initio simulations (2012) (0)
- Bridging the gap between models and experiments for graphene’s head conduction (2017) (0)
- Editorial for Issue 2/3 by Pamela M. Norris, Editor-in-Chief (2022) (0)
- Polymerization of methane in the deep Earth (2011) (0)
- Atomistic Monte Carlo simulations of heat transport in Si and SiGe nanostructured materials (2013) (0)
- Thermal Boundary Resistance Across Solid-Fluid Interface (2013) (0)
- Large scale molecular dynamics simulations of phase change materials (2012) (0)
- Abstract Submitted for the MAR09 Meeting of The American Physical Society Lattice thermal conductivity of nanostructured semiconductors from atomistic simulations1 (2012) (0)
- ProtonWires via One-DimensionalWater Chains Adsorbed onMetallic Steps (2011) (0)
- IR and Raman spectroscopy of water and ice by ab initio simulations (2008) (0)
- Ultra-low thermal conductivity in silicon membranes by surface oxidation and alloying (2017) (0)
- Abstract for an Invited Paper for the MAR09 Meeting of The American Physical Society Atomistic Simulations of Heat Transport in Silicon Nanowires1 (2009) (0)
- Effect of sodium chloride adsorption on the surface premelting of ice. (2022) (0)
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What Schools Are Affiliated With Davide Donadio?
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