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Davide Donadio - Publications

Affiliations: 
University of California, Davis, Davis, CA 
Area:
Computational chemistry
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50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Chen Z, Bononi FC, Sievers CA, Kong WY, Donadio D. UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning. Journal of Chemical Theory and Computation. 18: 4891-4902. PMID 35913220 DOI: 10.1021/acs.jctc.1c01181  0.649
2022 Barbalinardo G, Chen Z, Dong H, Fan Z, Donadio D. Barbalinardo et al. Reply. Physical Review Letters. 128: 259602. PMID 35802453 DOI: 10.1103/PhysRevLett.128.259602  0.587
2021 Sood A, Sievers C, Shin YC, Chen V, Chen S, Smithe KKH, Chatterjee S, Donadio D, Goodson KE, Pop E. Engineering Thermal Transport across Layered Graphene-MoS Superlattices. Acs Nano. PMID 34813267 DOI: 10.1021/acsnano.1c06299  0.733
2021 Devlin KP, Chen S, Donadio D, Kauzlarich SM. Solid Solution YbCaCdSb: Structure, Thermoelectric Properties, and Quality Factor. Inorganic Chemistry. PMID 34415765 DOI: 10.1021/acs.inorgchem.1c01906  0.706
2021 Barbalinardo G, Chen Z, Dong H, Fan Z, Donadio D. Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling. Physical Review Letters. 127: 025902. PMID 34296915 DOI: 10.1103/PhysRevLett.127.025902  0.698
2020 Bononi FC, Chen Z, Rocca D, Andreussi O, Hullar T, Anastasio C, Donadio D. Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. The Journal of Physical Chemistry. A. PMID 33107295 DOI: 10.1021/acs.jpca.0c07038  0.646
2020 Chen S, Johnson VL, Donadio D, Koski KJ. Mn-intercalated MoSe under pressure: Electronic structure and vibrational characterization of a dilute magnetic semiconductor. The Journal of Chemical Physics. 153: 124701. PMID 33003721 DOI: 10.1063/5.0018716  0.708
2020 Hullar T, Bononi FC, Chen Z, Magadia D, Palmer O, Tran T, Rocca D, Andreussi O, Donadio D, Anastasio C. Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution. Environmental Science. Processes & Impacts. PMID 32671365 DOI: 10.1039/D0Em00242A  0.613
2020 Neogi S, Donadio D. Anisotropic In-Plane Phonon Transport in Silicon Membranes Guided by Nanoscale Surface Resonators Physical Review Applied. 14. DOI: 10.1103/Physrevapplied.14.024004  0.484
2020 Mangold C, Chen S, Barbalinardo G, Behler J, Pochet P, Termentzidis K, Han Y, Chaput L, Lacroix D, Donadio D. Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of MnxGey compounds Journal of Applied Physics. 127: 244901. DOI: 10.1063/5.0009550  0.768
2020 Ferrando-Villalba P, Chen S, Lopeandía AF, Alvarez FX, Alonso MI, Garriga M, Santiso J, Garcia G, Goñi AR, Donadio D, Rodríguez-Viejo J. Beating the Thermal Conductivity Alloy Limit Using Long-Period Compositionally Graded Si1–xGex Superlattices The Journal of Physical Chemistry C. 124: 19864-19872. DOI: 10.1021/acs.jpcc.0c06410  0.703
2019 Li Z, Xiong S, Sievers C, Hu Y, Fan Z, Wei N, Bao H, Chen S, Donadio D, Ala-Nissila T. Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids. The Journal of Chemical Physics. 151: 234105. PMID 31864248 DOI: 10.1063/1.5132543  0.743
2019 Sood A, Xiong F, Chen S, Wang H, Selli D, Zhang J, McClellan CJ, Sun J, Donadio D, Cui Y, Pop E, Goodson KE. Publisher Correction: An electrochemical thermal transistor. Nature Communications. 10: 4465. PMID 31562331 DOI: 10.1038/S41467-019-12471-4  0.695
2019 Bonomi M, Bussi G, Camilloni C, Tribello GA, Banáš P, Barducci A, Bernetti M, Bolhuis PG, Bottaro S, Branduardi D, Capelli R, Carloni P, Ceriotti M, Cesari A, Chen H, ... ... Donadio D, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8  0.713
2019 Dettori R, Ceriotti M, Hunger J, Colombo L, Donadio D. Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids. The Journal of Physical Chemistry Letters. 3447-3452. PMID 31180225 DOI: 10.1021/Acs.Jpclett.9B01272  0.52
2019 Sood A, Xiong F, Chen S, Cheaito R, Lian F, Asheghi M, Cui Y, Donadio D, Goodson KE, Pop E. Quasi-Ballistic Thermal Transport Across MoS Thin Films. Nano Letters. PMID 30808167 DOI: 10.1021/Acs.Nanolett.8B05174  0.724
2019 Chen S, Sood A, Pop E, Goodson KE, Donadio D. Strongly tunable anisotropic thermal transport in MoS 2 by strain and lithium intercalation: first-principles calculations 2d Materials. 6: 025033. DOI: 10.1088/2053-1583/Ab0715  0.735
2019 Bosoni E, Campi D, Donadio D, Sosso GC, Behler J, Bernasconi M. Atomistic simulations of thermal conductivity in GeTe nanowires Journal of Physics D: Applied Physics. 53: 054001. DOI: 10.1088/1361-6463/Ab5478  0.615
2019 Ott C, Reiter F, Baumgartner M, Pielmeier M, Vogel A, Walke P, Burger S, Ehrenreich M, Kieslich G, Daisenberger D, Armstrong J, Thakur UK, Kumar P, Chen S, Donadio D, et al. Hybrid Materials: Flexible and Ultrasoft Inorganic 1D Semiconductor and Heterostructure Systems Based on SnIP (Adv. Funct. Mater. 18/2019) Advanced Functional Materials. 29: 1970120. DOI: 10.1002/Adfm.201970120  0.684
2019 Ott C, Reiter F, Baumgartner M, Pielmeier M, Vogel A, Walke P, Burger S, Ehrenreich M, Kieslich G, Daisenberger D, Armstrong J, Thakur UK, Kumar P, Chen S, Donadio D, et al. Flexible and Ultrasoft Inorganic 1D Semiconductor and Heterostructure Systems Based on SnIP Advanced Functional Materials. 29: 1900233. DOI: 10.1002/Adfm.201900233  0.674
2018 Sood A, Xiong F, Chen S, Wang H, Selli D, Zhang J, McClellan CJ, Sun J, Donadio D, Cui Y, Pop E, Goodson KE. An electrochemical thermal transistor. Nature Communications. 9: 4510. PMID 30375375 DOI: 10.1038/S41467-018-06760-7  0.734
2018 Chen S, Donadio D, Benenti G, Casati G. Efficient thermal diode with ballistic spacer. Physical Review. E. 97: 030101. PMID 29776123 DOI: 10.1103/PhysRevE.97.030101  0.725
2018 Litman Y, Donadio D, Ceriotti M, Rossi M. Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. The Journal of Chemical Physics. 148: 102320. PMID 29544260 DOI: 10.1063/1.5002537  0.517
2018 Ouyang B, Chen S, Jing Y, Wei T, Xiong S, Donadio D. Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering Journal of Materiomics. 4: 329-337. DOI: 10.1016/J.Jmat.2018.08.001  0.707
2017 Dettori R, Ceriotti M, Hunger J, Melis C, Colombo L, Donadio D. Simulating energy relaxation in pump-probe vibrational spectroscopy of hydrogen-bonded liquids. Journal of Chemical Theory and Computation. PMID 28112932 DOI: 10.1021/Acs.Jctc.6B01108  0.482
2017 Xiong S, Selli D, Neogi S, Donadio D. Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity Physical Review B. 95: 180301. DOI: 10.1103/Physrevb.95.180301  0.568
2016 Kreis K, Tuckerman ME, Donadio D, Kremer K, Potestio R. From classical to quantum and back: A Hamiltonian scheme for adaptive multi-resolution classical/path integral simulations. Journal of Chemical Theory and Computation. PMID 27214610 DOI: 10.1021/Acs.Jctc.6B00242  0.469
2016 Volz S, Ordonez-Miranda J, Shchepetov A, Prunnila M, Ahopelto J, Pezeril T, Vaudel G, Gusev V, Ruello P, Weig EM, Schubert M, Hettich M, Grossman M, Dekorsy T, Alzina F, ... ... Donadio D, et al. Nanophononics: state of the art and perspectives European Physical Journal B. 89: 15. DOI: 10.1140/Epjb/E2015-60727-7  0.538
2016 Mangold C, Neogi S, Donadio D. Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency: A first principles study Applied Physics Letters. 109. DOI: 10.1063/1.4960197  0.515
2015 Neogi S, Reparaz JS, Pereira LF, Graczykowski B, Wagner MR, Sledzinska M, Shchepetov A, Prunnila M, Ahopelto J, Sotomayor-Torres CM, Donadio D. Tuning thermal transport in ultrathin silicon membranes by surface nanoscale engineering. Acs Nano. 9: 3820-8. PMID 25827287 DOI: 10.1021/Nn506792D  0.593
2015 Neogi S, Donadio D. Thermal transport in free-standing silicon membranes: influence of dimensional reduction and surface nanostructures European Physical Journal B. 88. DOI: 10.1140/Epjb/E2015-50677-5  0.567
2015 Campi D, Donadio D, Sosso GC, Behler J, Bernasconi M. Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe Journal of Applied Physics. 117: 15304. DOI: 10.1063/1.4904910  0.609
2013 Molina-Montes E, Donadio D, Hernández-Laguna A, Parrinello M, Sainz-Díaz CI. Water release from pyrophyllite during the dehydroxylation process explored by quantum mechanical simulations Journal of Physical Chemistry C. 117: 7526-7532. DOI: 10.1021/Jp310739Y  0.371
2012 Sosso GC, Donadio D, Caravati S, Behler J, Bernasconi M. Thermal transport in phase-change materials from atomistic simulations Physical Review B. 86: 104301. DOI: 10.1103/Physrevb.86.104301  0.627
2009 Bonomi M, Branduardi D, Bussi G, Camilloni C, Provasi D, Raiteri P, Donadio D, Marinelli F, Pietrucci F, Broglia RA, Parrinello M. PLUMED: A portable plugin for free-energy calculations with molecular dynamics Computer Physics Communications. 180: 1961-1972. DOI: 10.1016/J.Cpc.2009.05.011  0.63
2008 Behler J, Martonák R, Donadio D, Parrinello M. Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential. Physical Review Letters. 100: 185501. PMID 18518388 DOI: 10.1103/Physrevlett.100.185501  0.622
2008 Donadio D, Martonák R, Raiteri P, Parrinello M. Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite. Physical Review Letters. 100: 165502. PMID 18518214 DOI: 10.1103/Physrevlett.100.165502  0.355
2008 Molina-Montes E, Donadio D, Hernández-Laguna A, Sainz-Díaz CI, Parrinello M. DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations. The Journal of Physical Chemistry. B. 112: 7051-60. PMID 18489137 DOI: 10.1021/Jp711278S  0.406
2008 Behler J, Martoňák R, Donadio D, Parrinello M. Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations Physica Status Solidi (B) Basic Research. 245: 2618-2629. DOI: 10.1002/Pssb.200844219  0.643
2007 Delle Site L, Ghiringhelli LM, Andreussi O, Donadio D, Parrinello M. The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). Journal of Physics. Condensed Matter : An Institute of Physics Journal. 19: 242101. PMID 21694030 DOI: 10.1088/0953-8984/19/24/242101  0.326
2007 Bruneval F, Donadio D, Parrinello M. Molecular dynamics study of the solvation of calcium carbonate in water. The Journal of Physical Chemistry. B. 111: 12219-27. PMID 17915911 DOI: 10.1021/Jp0728306  0.345
2007 Bussi G, Donadio D, Parrinello M. Canonical sampling through velocity rescaling. The Journal of Chemical Physics. 126: 014101. PMID 17212484 DOI: 10.1063/1.2408420  0.62
2007 Martoňák R, Donadio D, Oganov AR, Parrinello M. From four- to six-coordinated silica: Transformation pathways from metadynamics Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.014120  0.373
2007 Bulo RE, Donadio D, Laio A, Molnar F, Rieger J, Parrinello M. "Site binding" of Ca2+ ions to polyacrylates in water: A molecular dynamics study of coiling and aggregation Macromolecules. 40: 3437-3442. DOI: 10.1021/Ma062467L  0.565
2006 Trudu F, Donadio D, Parrinello M. Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. Physical Review Letters. 97: 105701. PMID 17025828 DOI: 10.1103/Physrevlett.97.105701  0.348
2006 Martonák R, Donadio D, Oganov AR, Parrinello M. Crystal structure transformations in SiO2 from classical and ab initio metadynamics. Nature Materials. 5: 623-6. PMID 16845414 DOI: 10.1038/Nmat1696  0.418
2006 Andreussi O, Donadio D, Parrinello M, Zewail AH. Non-equilibrium dynamics and structure of interfacial ice Chemical Physics Letters. 426: 115-119. DOI: 10.1016/J.Cplett.2006.04.114  0.413
2005 Donadio D, Raiteri P, Parrinello M. Topological defects and bulk melting of hexagonal ice. The Journal of Physical Chemistry. B. 109: 5421-4. PMID 16851575 DOI: 10.1021/Jp050690Z  0.389
2005 Martonak R, Donadio D, Parrinello M. Evolution of the structure of amorphous ice - from LDA through HDA to VHDA Acta Crystallographica Section A. 61: 87-87. DOI: 10.1107/S0108767305096297  0.332
2001 Iarlori S, Ceresoli D, Bernasconi M, Donadio D, Parrinello M. Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation Journal of Physical Chemistry B. 105: 8007-8013. DOI: 10.1021/Jp010800B  0.386
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