Michele Ceriotti - Publications

Affiliations: 
École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland 
Website:
http://cosmo.epfl.ch/

87 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
2020 Asgari M, Semino R, Schouwink PA, Kochetygov I, Tarver J, Trukhina O, Krishna R, Brown CM, Ceriotti M, Queen WL. Understanding How Ligand Functionalization Influences CO and N Adsorption in a Sodalite Metal-Organic Framework. Chemistry of Materials : a Publication of the American Chemical Society. 32. PMID 33612965 DOI: 10.1021/acs.chemmater.9b04631  0.671
2020 Dakhchoune M, Villalobos LF, Semino R, Liu L, Rezaei M, Schouwink P, Avalos CE, Baade P, Wood V, Han Y, Ceriotti M, Agrawal KV. Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets. Nature Materials. PMID 33020610 DOI: 10.1038/s41563-020-00822-2  0.663
2020 Veit M, Wilkins DM, Yang Y, DiStasio RA, Ceriotti M. Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles. The Journal of Chemical Physics. 153: 024113. PMID 32668949 DOI: 10.1063/5.0009106  0.335
2020 Rossi K, Juraskova V, Wischert R, Garel L, Corminboeuf C, Ceriotti M. Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CHSOH and HO in phenol. Journal of Chemical Theory and Computation. PMID 32567854 DOI: 10.1021/Acs.Jctc.0C00362  0.362
2020 Gkeka P, Stoltz G, Barati Farimani A, Belkacemi Z, Ceriotti M, Chodera JD, Dinner AR, Ferguson AL, Maillet JB, Minoux H, Peter C, Pietrucci F, Silveira A, Tkatchenko A, Trstanova Z, et al. Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems. Journal of Chemical Theory and Computation. PMID 32559068 DOI: 10.1021/Acs.Jctc.0C00355  0.304
2020 Kapil V, Wilkins DM, Lan J, Ceriotti M. Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats. The Journal of Chemical Physics. 152: 124104. PMID 32241150 DOI: 10.1063/1.5141950  0.38
2020 Wang L, Ceriotti M, Markland TE. Quantum kinetic energy and isotope fractionation in aqueous ionic solutions. Physical Chemistry Chemical Physics : Pccp. PMID 31942581 DOI: 10.1039/C9Cp06483D  0.381
2020 Poltavsky I, Kapil V, Ceriotti M, Kim KS, Tkatchenko A. Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI). Journal of Chemical Theory and Computation. PMID 31913625 DOI: 10.1021/Acs.Jctc.9B00881  0.372
2020 Fraux G, Cersonsky R, Ceriotti M. Chemiscope: interactive structure-property explorer for materials and molecules Journal of Open Source Software. 5: 2117. DOI: 10.21105/joss.02117  0.748
2020 Helfrecht BA, Cersonsky RK, Fraux G, Ceriotti M. Structure-property maps with Kernel principal covariates regression Machine Learning: Science and Technology. 1: 045021. DOI: 10.1088/2632-2153/aba9ef  0.743
2020 Asgari M, Semino R, Schouwink PA, Kochetygov I, Tarver J, Trukhina O, Krishna R, Brown CM, Ceriotti M, Queen WL. Understanding How Ligand Functionalization Influences CO2 and N2 Adsorption in a Sodalite Metal–Organic Framework Chemistry of Materials. 32: 1526-1536. DOI: 10.1021/Acs.Chemmater.9B04631  0.676
2019 Fabrizio A, Grisafi A, Meyer B, Ceriotti M, Corminboeuf C. Electron density learning of non-covalent systems. Chemical Science. 10: 9424-9432. PMID 32055318 DOI: 10.1039/C9Sc02696G  0.321
2019 Luo Z, Murello A, Wilkins DM, Kovacik F, Kohlbrecher J, Radulescu A, Okur HI, Ong QK, Roke S, Ceriotti M, Stellacci F. Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces. Proceedings of the National Academy of Sciences of the United States of America. PMID 31792179 DOI: 10.1073/Pnas.1916180116  0.338
2019 Liu M, Zhang L, Little MA, Kapil V, Ceriotti M, Yang S, Ding L, Holden DL, Balderas-Xicohténcatl R, He D, Clowes R, Chong SY, Schütz G, Chen L, Hirscher M, et al. Barely porous organic cages for hydrogen isotope separation. Science (New York, N.Y.). 366: 613-620. PMID 31672893 DOI: 10.1126/Science.Aax7427  0.33
2019 Helfrecht BA, Semino R, Pireddu G, Auerbach SM, Ceriotti M. A new kind of atlas of zeolite building blocks. The Journal of Chemical Physics. 151: 154112. PMID 31640382 DOI: 10.1063/1.5119751  0.711
2019 Engel EA, Anelli A, Hofstetter A, Paruzzo F, Emsley L, Ceriotti M. A Bayesian approach to NMR crystal structure determination. Physical Chemistry Chemical Physics : Pccp. PMID 31631196 DOI: 10.1039/C9Cp04489B  0.301
2019 Yang Y, Lao KU, Wilkins DM, Grisafi A, Ceriotti M, DiStasio RA. Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases. Scientific Data. 6: 152. PMID 31427579 DOI: 10.1038/S41597-019-0157-8  0.353
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, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8  0.724
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  0.6
2019 Wilkins DM, Grisafi A, Yang Y, Lao KU, DiStasio RA, Ceriotti M. Accurate molecular polarizabilities with coupled cluster theory and machine learning. Proceedings of the National Academy of Sciences of the United States of America. PMID 30733292 DOI: 10.1073/Pnas.1816132116  0.348
2019 Grisafi A, Fabrizio A, Meyer B, Wilkins DM, Corminboeuf C, Ceriotti M. Transferable Machine-Learning Model of the Electron Density. Acs Central Science. 5: 57-64. PMID 30693325 DOI: 10.1021/Acscentsci.8B00551  0.309
2019 Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. Ab initio thermodynamics of liquid and solid water. Proceedings of the National Academy of Sciences of the United States of America. PMID 30610171 DOI: 10.1073/Pnas.1815117116  0.625
2019 Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, ... ... Ceriotti M, et al. i-PI 2.0: A universal force engine for advanced molecular simulations Computer Physics Communications. 236: 214-223. DOI: 10.1016/J.Cpc.2018.09.020  0.552
2019 Asgari M, Semino R, Schouwink P, Kochetygov I, Trukhina O, Tarver JD, Bulut S, Yang S, Brown CM, Ceriotti M, Queen WL. An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri European Journal of Inorganic Chemistry. 2019: 1147-1154. DOI: 10.1002/Ejic.201801253  0.7
2018 Paruzzo FM, Hofstetter A, Musil F, De S, Ceriotti M, Emsley L. Chemical shifts in molecular solids by machine learning. Nature Communications. 9: 4501. PMID 30374021 DOI: 10.1038/S41467-018-06972-X  0.32
2018 Hellström M, Ceriotti M, Behler J. Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 30335385 DOI: 10.1021/Acs.Jpcb.8B06433  0.633
2018 Imbalzano G, Anelli A, Giofré D, Klees S, Behler J, Ceriotti M. Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials. The Journal of Chemical Physics. 148: 241730. PMID 29960368 DOI: 10.1063/1.5024611  0.611
2018 Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, Götz AW, Paesani F. Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions. The Journal of Chemical Physics. 148: 241725. PMID 29960316 DOI: 10.1063/1.5024577  0.578
2018 Hijazi M, Wilkins DM, Ceriotti M. Fast-forward Langevin dynamics with momentum flips. The Journal of Chemical Physics. 148: 184109. PMID 29764135 DOI: 10.1063/1.5029833  0.318
2018 Musil F, De S, Yang J, Campbell JE, Day GM, Ceriotti M. Machine learning for the structure-energy-property landscapes of molecular crystals. Chemical Science. 9: 1289-1300. PMID 29675175 DOI: 10.1039/C7Sc04665K  0.342
2018 Vannay L, Meyer B, Petraglia R, Sforazzini G, Ceriotti M, Corminboeuf C. Analyzing Fluxional Molecules using DORI. Journal of Chemical Theory and Computation. PMID 29570294 DOI: 10.1021/Acs.Jctc.7B01176  0.345
2018 Willatt MJ, Ceriotti M, Althorpe SC. Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice. The Journal of Chemical Physics. 148: 102336. PMID 29544307 DOI: 10.1063/1.5004808  0.336
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  0.64
2018 Grisafi A, Wilkins DM, Csányi G, Ceriotti M. Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems. Physical Review Letters. 120: 036002. PMID 29400528 DOI: 10.1103/Physrevlett.120.036002  0.326
2018 Yang J, De S, Campbell JE, Li S, Ceriotti M, Day GM. Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction Chemistry of Materials. 30: 4361-4371. DOI: 10.1021/Acs.Chemmater.8B01621  0.309
2017 Bartók AP, De S, Poelking C, Bernstein N, Kermode JR, Csányi G, Ceriotti M. Machine learning unifies the modeling of materials and molecules. Science Advances. 3: e1701816. PMID 29242828 DOI: 10.1126/Sciadv.1701816  0.333
2017 Comitani F, Rossi K, Ceriotti M, Sanz ME, Molteni C. Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution. The Journal of Chemical Physics. 146: 145102. PMID 28411602 DOI: 10.1063/1.4979519  0.364
2017 De S, Musil F, Ingram T, Baldauf C, Ceriotti M. Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics. 9: 6. PMID 28203290 DOI: 10.1186/S13321-017-0192-4  0.337
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  0.612
2017 Liang C, Tocci G, Wilkins DM, Grisafi A, Roke S, Ceriotti M. Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water Physical Review B. 96. DOI: 10.1103/Physrevb.96.041407  0.373
2016 Kapil V, Behler J, Ceriotti M. High order path integrals made easy. The Journal of Chemical Physics. 145: 234103. PMID 28010075 DOI: 10.1063/1.4971438  0.639
2016 Tocci G, Liang C, Wilkins DM, Roke S, Ceriotti M. Second Harmonic Scattering as a Probe of Structural Correlations in Liquids. The Journal of Physical Chemistry Letters. PMID 27726403 DOI: 10.1021/Acs.Jpclett.6B01851  0.338
2016 Voïtchovsky K, Giofrè D, José Segura J, Stellacci F, Ceriotti M. Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces. Nature Communications. 7: 13064. PMID 27713413 DOI: 10.1038/Ncomms13064  0.326
2016 Uhl F, Marx D, Ceriotti M. Accelerated path integral methods for atomistic simulations at ultra-low temperatures. The Journal of Chemical Physics. 145: 054101. PMID 27497533 DOI: 10.1063/1.4959602  0.557
2016 Cheng B, Behler J, Ceriotti M. Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments. The Journal of Physical Chemistry Letters. PMID 27203358 DOI: 10.1021/Acs.Jpclett.6B00729  0.641
2016 Chen Y, Okur HI, Gomopoulos N, Macias-Romero C, Cremer PS, Petersen PB, Tocci G, Wilkins DM, Liang C, Ceriotti M, Roke S. Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water. Science Advances. 2: e1501891. PMID 27152357 DOI: 10.1126/Sciadv.1501891  0.308
2016 De S, Bartók AP, Csányi G, Ceriotti M. Comparing molecules and solids across structural and alchemical space. Physical Chemistry Chemical Physics : Pccp. PMID 27101873 DOI: 10.1039/C6Cp00415F  0.343
2016 Ceriotti M, Fang W, Kusalik PG, McKenzie RH, Michaelides A, Morales MA, Markland TE. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. Chemical Reviews. PMID 27049513 DOI: 10.1021/Acs.Chemrev.5B00674  0.366
2016 Gasparotto P, Hassanali AA, Ceriotti M. Probing defects and correlations in the hydrogen-bond network of ab initio water. Journal of Chemical Theory and Computation. PMID 26881726 DOI: 10.1021/Acs.Jctc.5B01138  0.536
2015 Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map. Journal of Chemical Theory and Computation. 11: 1086-1093. PMID 26579758 DOI: 10.1021/Ct500950Z  0.51
2015 Petraglia R, Nicolaï A, Wodrich MD, Ceriotti M, Corminboeuf C. Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry. Journal of Computational Chemistry. PMID 26228927 DOI: 10.1002/Jcc.24025  0.353
2015 Cheng B, Tribello GA, Ceriotti M. Solid-liquid interfacial free energy out of equilibrium Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.180102  0.321
2015 Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Probing the unfolded configurations of a β-hairpin using sketch-map Journal of Chemical Theory and Computation. 11: 1086-1093. DOI: 10.1021/ct500950z  0.328
2014 Rossi M, Liu H, Paesani F, Bowman J, Ceriotti M. Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase. The Journal of Chemical Physics. 141: 181101. PMID 25399122 DOI: 10.1063/1.4901214  0.371
2014 Nava M, Ceriotti M, Dryzun C, Parrinello M. Evaluating functions of positive-definite matrices using colored-noise thermostats. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 89: 023302. PMID 25353600 DOI: 10.1103/Physreve.89.023302  0.754
2014 Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water. The Journal of Physical Chemistry. B. 118: 13226-35. PMID 25286281 DOI: 10.1021/Jp507752E  0.64
2014 Wang L, Ceriotti M, Markland TE. Quantum fluctuations and isotope effects in ab initio descriptions of water. The Journal of Chemical Physics. 141: 104502. PMID 25217932 DOI: 10.1063/1.4894287  0.343
2014 Rossi M, Ceriotti M, Manolopoulos DE. How to remove the spurious resonances from ring polymer molecular dynamics. The Journal of Chemical Physics. 140: 234116. PMID 24952532 DOI: 10.1063/1.4883861  0.337
2014 Nava M, Ceriotti M, Dryzun C, Parrinello M. Evaluating functions of positive-definite matrices using colored-noise thermostats Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 89. DOI: 10.1103/PhysRevE.89.023302  0.341
2014 Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water Journal of Physical Chemistry B. 118: 13226-13235. DOI: 10.1021/jp507752e  0.578
2013 Ceriotti M, Tribello GA, Parrinello M. Demonstrating the Transferability and the Descriptive Power of Sketch-Map. Journal of Chemical Theory and Computation. 9: 1521-32. PMID 26587614 DOI: 10.1021/Ct3010563  0.459
2013 McKown BG, Ceriotti M, Womack CC, Kamarchik E, Butler LJ, Bowman JM. Effects of high angular momentum on the unimolecular dissociation of CD2CD2OH: theory and comparisons with experiment. The Journal of Physical Chemistry. A. 117: 10951-63. PMID 24124756 DOI: 10.1021/Jp407913T  0.32
2013 Ceriotti M, Cuny J, Parrinello M, Manolopoulos DE. Nuclear quantum effects and hydrogen bond fluctuations in water. Proceedings of the National Academy of Sciences of the United States of America. 110: 15591-6. PMID 24014589 DOI: 10.1073/Pnas.1308560110  0.511
2013 Ceriotti M, Markland TE. Efficient methods and practical guidelines for simulating isotope effects. The Journal of Chemical Physics. 138: 014112. PMID 23298033 DOI: 10.1063/1.4772676  0.369
2013 Liu J, Andino RS, Miller CM, Chen X, Wilkins DM, Ceriotti M, Manolopoulos DE. A surface-specific isotope effect in mixtures of light and heavy water Journal of Physical Chemistry C. 117: 2944-2951. DOI: 10.1021/Jp311986M  0.337
2013 Ceriotti M, Tribello GA, Parrinello M. Demonstrating the transferability and the descriptive power of sketch-map Journal of Chemical Theory and Computation. 9: 1521-1532. DOI: 10.1021/ct3010563  0.328
2012 Ceriotti M, Manolopoulos DE. Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei. Physical Review Letters. 109: 100604. PMID 23005275 DOI: 10.1103/Physrevlett.109.100604  0.37
2012 Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M. The fuzzy quantum proton in the hydrogen chloride hydrates Journal of the American Chemical Society. 134: 8557-8569. PMID 22500856 DOI: 10.1021/Ja3014727  0.634
2012 Tribello GA, Ceriotti M, Parrinello M. Using sketch-map coordinates to analyze and bias molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 109: 5196-5201. PMID 22427357 DOI: 10.1073/Pnas.1201152109  0.487
2011 Ceriotti M, Tribello GA, Parrinello M. From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map. Proceedings of the National Academy of Sciences of the United States of America. 108: 13023-8. PMID 21730167 DOI: 10.1073/Pnas.1108486108  0.475
2011 Ceriotti M, Manolopoulos DE, Parrinello M. Accelerating the convergence of path integral dynamics with a generalized Langevin equation. The Journal of Chemical Physics. 134: 084104. PMID 21361524 DOI: 10.1063/1.3556661  0.544
2011 Morrone JA, Markland TE, Ceriotti M, Berne BJ. Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances. The Journal of Chemical Physics. 134: 014103. PMID 21218993 DOI: 10.1063/1.3518369  0.322
2011 Miceli G, Ceriotti M, Bernasconi M, Parrinello M. Static disorder and structural correlations in the low-temperature phase of lithium imide Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.054119  0.499
2011 Ceriotti M, Tribello GA, Parrinello M. Simplifying the representation of complex free-energy landscapes using sketch-map Proceedings of the National Academy of Sciences of the United States of America. 108: 13023-13028. DOI: 10.1073/pnas.1108486108  0.366
2011 Miceli G, Ceriotti M, Angioletti-Uberti S, Bernasconi M, Parrinello M. First-principles study of the high-temperature phase of Li2NH Journal of Physical Chemistry C. 115: 7076-7080. DOI: 10.1021/Jp200076P  0.449
2010 Ceriotti M, Parrinello M, Markland TE, Manolopoulos DE. Efficient stochastic thermostatting of path integral molecular dynamics. The Journal of Chemical Physics. 133: 124104. PMID 20886921 DOI: 10.1063/1.3489925  0.509
2010 Tribello GA, Ceriotti M, Parrinello M. A self-learning algorithm for biased molecular dynamics Proceedings of the National Academy of Sciences of the United States of America. 107: 17509-17514. PMID 20876135 DOI: 10.1073/Pnas.1011511107  0.475
2010 Ceriotti M, Miceli G, Pietropaolo A, Colognesi D, Nale A, Catti M, Bernasconi M, Parrinello M. Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.174306  0.515
2010 Angioletti-Uberti S, Ceriotti M, Lee PD, Finnis MW. Solid-liquid interface free energy through metadynamics simulations Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.125416  0.331
2010 Ceriotti M, Bussi G, Parrinello M. Colored-noise thermostats àla Carte Journal of Chemical Theory and Computation. 6: 1170-1180. DOI: 10.1021/Ct900563S  0.671
2010 Ceriotti M, Parrinello M. The δ-thermostat: Selective normal-modes excitation by colored-noise Langevin dynamics Procedia Computer Science. 1: 1607-1614. DOI: 10.1016/j.procs.2010.04.180  0.348
2009 Ceriotti M, Bussi G, Parrinello M. Nuclear quantum effects in solids using a colored-noise thermostat. Physical Review Letters. 103: 030603. PMID 19659261 DOI: 10.1103/Physrevlett.103.030603  0.676
2009 Ceriotti M, Bussi G, Parrinello M. Langevin equation with colored noise for constant-temperature molecular dynamics simulations. Physical Review Letters. 102: 020601. PMID 19257259 DOI: 10.1103/Physrevlett.102.020601  0.663
2009 Ceriotti M, Bussi G, Parrinello M. Nuclear quantum effects in solids using a colored-noise thermostat Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.030603  0.376
2009 Ceriotti M, Kühne TD, Parrinello M. A hybrid approach to Fermi operator expansion Aip Conference Proceedings. 1148: 658-661. DOI: 10.1063/1.3225396  0.53
2008 Ceriotti M, Kühne TD, Parrinello M. An efficient and accurate decomposition of the Fermi operator. The Journal of Chemical Physics. 129: 024707. PMID 18624552 DOI: 10.1063/1.2949515  0.614
2007 Ceriotti M, Bussi G, Parrinello M. Conjugate gradient heat bath for ill-conditioned actions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 76: 026707. PMID 17930174 DOI: 10.1103/Physreve.76.026707  0.635
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