Michele Ceriotti - Publications

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

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Year Citation  Score
2023 Goscinski A, Principe VP, Fraux G, Kliavinek S, Helfrecht BA, Loche P, Ceriotti M, Cersonsky RK. scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science. Open Research Europe. 3: 81. PMID 38234865 DOI: 10.12688/openreseurope.15789.2  0.74
2023 Cersonsky RK, Pakhnova M, Engel EA, Ceriotti M. A data-driven interpretation of the stability of organic molecular crystals. Chemical Science. 14: 1272-1285. PMID 36756329 DOI: 10.1039/d2sc06198h  0.764
2022 Helfrecht BA, Pireddu G, Semino R, Auerbach SM, Ceriotti M. Ranking the synthesizability of hypothetical zeolites with the sorting hat. Digital Discovery. 1: 779-789. PMID 36561986 DOI: 10.1039/d2dd00056c  0.671
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  0.653
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  0.646
2020 Cheng B, Mazzola G, Pickard CJ, Ceriotti M. Evidence for supercritical behaviour of high-pressure liquid hydrogen. Nature. 585: 217-220. PMID 32908269 DOI: 10.1038/S41586-020-2677-Y  0.35
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  0.351
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  0.374
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  0.332
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  0.383
2020 Cheng B, Ceriotti M, Tribello GA. Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. The Journal of Chemical Physics. 152: 044103. PMID 32007057 DOI: 10.1063/1.5134461  0.332
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  0.385
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  0.38
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  0.739
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  0.657
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  0.333
2019 Gasparotto P, Bochicchio D, Ceriotti M, Pavan GM. Identifying and Tracking Defects in Dynamic Supramolecular Polymers. The Journal of Physical Chemistry. B. PMID 31888337 DOI: 10.1021/Acs.Jpcb.9B11015  0.339
2019 Musil F, Ceriotti M. Machine Learning at the Atomic Scale. Chimia. 73: 972-982. PMID 31883547 DOI: 10.2533/Chimia.2019.972  0.325
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  0.351
2019 Grisafi A, Ceriotti M. Incorporating long-range physics in atomic-scale machine learning. The Journal of Chemical Physics. 151: 204105. PMID 31779318 DOI: 10.1063/1.5128375  0.357
2019 Giberti F, Cheng B, Tribello GA, Ceriotti M. Iterative unbiasing of quasi-equilibrium sampling. Journal of Chemical Theory and Computation. PMID 31743021 DOI: 10.1021/Acs.Jctc.9B00907  0.32
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  0.338
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  0.71
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  0.322
2019 Kapil V, Engel E, Rossi M, Ceriotti M. An Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation. PMID 31532997 DOI: 10.1021/Acs.Jctc.9B00596  0.369
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  0.359
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  0.732
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 Helfrecht BA, Gasparotto P, Giberti F, Ceriotti M. Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank. Frontiers in Molecular Biosciences. 6: 24. PMID 31058166 DOI: 10.3389/Fmolb.2019.00024  0.325
2019 Ceriotti M. Unsupervised machine learning in atomistic simulations, between predictions and understanding. The Journal of Chemical Physics. 150: 150901. PMID 31005087 DOI: 10.1063/1.5091842  0.353
2019 Willatt MJ, Musil F, Ceriotti M. Atom-density representations for machine learning. The Journal of Chemical Physics. 150: 154110. PMID 31005079 DOI: 10.1063/1.5090481  0.335
2019 Kapil V, Wieme J, Vandenbrande S, Lamaire A, Van Speybroeck V, Ceriotti M. Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations. Journal of Chemical Theory and Computation. PMID 31002500 DOI: 10.1021/Acs.Jctc.8B01297  0.378
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  0.369
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  0.324
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  0.629
2019 Raimbault N, Grisafi A, Ceriotti M, Rossi M. Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals New Journal of Physics. 21: 105001. DOI: 10.1088/1367-2630/Ab4509  0.367
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  0.551
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  0.688
2018 Willatt MJ, Musil F, Ceriotti M. Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements. Physical Chemistry Chemical Physics : Pccp. PMID 30465679 DOI: 10.1039/C8Cp05921G  0.345
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  0.344
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  0.628
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  0.623
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  0.58
2018 Cheng B, Ceriotti M. Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. 148: 231102. PMID 29935495 DOI: 10.1063/1.5038396  0.338
2018 Cheng B, Paxton AT, Ceriotti M. Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations. Physical Review Letters. 120: 225901. PMID 29906144 DOI: 10.1103/Physrevlett.120.225901  0.341
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  0.319
2018 Kapil V, Cuzzocrea A, Ceriotti M. The Anisotropy of the Proton Momentum Distribution in Water. The Journal of Physical Chemistry. B. PMID 29733649 DOI: 10.1021/Acs.Jpcb.8B03896  0.341
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  0.377
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  0.352
2018 Rossi M, Kapil V, Ceriotti M. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics. 148: 102301. PMID 29544334 DOI: 10.1063/1.4990536  0.377
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  0.337
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  0.643
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  0.355
2018 Gasparotto P, Meissner R, Ceriotti M. Recognizing Local and Global Structural Motifs At the Atomic Scale. Journal of Chemical Theory and Computation. PMID 29298385 DOI: 10.1021/Acs.Jctc.7B00993  0.368
2018 Anelli A, Engel EA, Pickard CJ, Ceriotti M. Generalized convex hull construction for materials discovery Physical Review Materials. 2: 103804. DOI: 10.1103/Physrevmaterials.2.103804  0.331
2018 Cheng B, Ceriotti M. Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids Physical Review B. 97: 54102. DOI: 10.1103/Physrevb.97.054102  0.327
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  0.333
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  0.362
2017 Cheng B, Tribello GA, Ceriotti M. The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit. The Journal of Chemical Physics. 147: 104707. PMID 28915742 DOI: 10.1063/1.4997180  0.355
2017 Baldi E, Ceriotti M, Tribello GA. Extracting the Interfacial Free Energy and Anisotropy from a Smooth Fluctuating Dividing Surface. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28853711 DOI: 10.1088/1361-648X/Aa893D  0.341
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  0.371
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  0.357
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  0.613
2017 Cheng B, Ceriotti M. Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. 146: 034106. PMID 28109231 DOI: 10.1063/1.4973883  0.32
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  0.383
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  0.344
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  0.335
2016 Rossi M, Gasparotto P, Ceriotti M. Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol. Physical Review Letters. 117: 115702. PMID 27661700 DOI: 10.1103/Physrevlett.117.115702  0.381
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  0.556
2016 Rossi M, Ceriotti M, Manolopoulos DE. Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires. The Journal of Physical Chemistry Letters. 3001-3007. PMID 27440483 DOI: 10.1021/Acs.Jpclett.6B01093  0.359
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  0.643
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  0.309
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  0.374
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  0.37
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  0.531
2016 Kapil V, VandeVondele J, Ceriotti M. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods Journal of Chemical Physics. 144. DOI: 10.1063/1.4941091  0.368
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  0.517
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  0.368
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  0.336
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  0.315
2014 Cheng B, Ceriotti M. Direct path integral estimators for isotope fractionation ratios. The Journal of Chemical Physics. 141: 244112. PMID 25554138 DOI: 10.1063/1.4904293  0.304
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  0.376
2014 Gasparotto P, Ceriotti M. Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond. The Journal of Chemical Physics. 141: 174110. PMID 25381505 DOI: 10.1063/1.4900655  0.357
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  0.756
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  0.636
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  0.342
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  0.327
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  0.57
2014 Ceriotti M, More J, Manolopoulos DE. I-PI: A Python interface for ab initio path integral molecular dynamics simulations Computer Physics Communications. 185: 1019-1026. DOI: 10.1016/J.Cpc.2013.10.027  0.395
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  0.46
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  0.322
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  0.383
2013 Romanelli G, Ceriotti M, Manolopoulos DE, Pantalei C, Senesi R, Andreani C. Direct measurement of competing quantum effects on the kinetic energy of heavy water upon melting Journal of Physical Chemistry Letters. 4: 3251-3256. DOI: 10.1021/Jz401538R  0.345
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  0.34
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  0.313
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  0.379
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  0.632
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  0.493
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  0.479
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  0.551
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  0.324
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  0.51
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  0.358
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  0.512
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  0.486
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  0.519
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  0.347
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  0.666
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  0.336
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  0.671
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  0.655
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  0.366
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  0.517
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  0.611
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  0.628
2007 Ceriotti M, Bernasconi M. Diffusion and desorption of Si H3 on hydrogenated H:Si (100) - (2×1) from first principles Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.245309  0.302
Low-probability matches (unlikely to be authored by this person)
2006 Ceriotti M, Ferrando R, Montalenti F. Impact-driven effects in thin-film growth: steering and transient mobility at the Ag(110) surface. Nanotechnology. 17: 3556-62. PMID 19661604 DOI: 10.1088/0957-4484/17/14/033  0.297
2016 Ceriotti M, Vitelli V. Machines learn to recognize glasses Nature Physics. 12: 377-378. DOI: 10.1038/Nphys3757  0.294
2020 Zamani M, Imbalzano G, Tappy N, Alexander DTL, Martí-Sánchez S, Ghisalberti L, Ramasse QM, Friedl M, Tütüncüoglu G, Francaviglia L, Bienvenue S, Hébert C, Arbiol J, Ceriotti M, Fontcuberta I Morral A. 3D Ordering at the Liquid-Solid Polar Interface of Nanowires. Advanced Materials (Deerfield Beach, Fla.). e2001030. PMID 32762011 DOI: 10.1002/Adma.202001030  0.294
2017 Wilkins DM, Manolopoulos DE, Roke S, Ceriotti M. Communication: Mean-field theory of water-water correlations in electrolyte solutions The Journal of Chemical Physics. 146: 181103. DOI: 10.1063/1.4983221  0.294
2007 Cereda S, Ceriotti M, Montalenti F, Bernasconi M, Miglio L. Quantitative estimate of H abstraction by thermal Si H3 on hydrogenated Si (001) (2×1) Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.235311  0.292
2008 Zipoli F, Cereda S, Ceriotti M, Bernasconi M, Miglio L, Montalenti F. First principles study of GeSi exchange mechanisms at the Si(001) surface Applied Physics Letters. 92. DOI: 10.1063/1.2926683  0.291
2019 Musil F, Willatt M, Langovoy MA, Ceriotti M. Fast and Accurate Uncertainty Estimation in Chemical Machine Learning. Journal of Chemical Theory and Computation. PMID 30605342 DOI: 10.1021/Acs.Jctc.8B00959  0.29
2017 Giofré D, Junge T, Curtin W, Ceriotti M. Ab initio modelling of the early stages of precipitation in Al-6000 alloys Acta Materialia. 140: 240-249. DOI: 10.1016/J.Actamat.2017.08.017  0.288
2012 Ceriotti M, Brain GAR, Riordan O, Manolopoulos DE. The inefficiency of re-weighted sampling and the curse of system size in high-order path integration Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 468: 2-17. DOI: 10.1098/Rspa.2011.0413  0.288
2018 Cheng B, Dellago C, Ceriotti M. Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics. Physical Chemistry Chemical Physics : Pccp. PMID 30412211 DOI: 10.1039/C8Cp04561E  0.287
2018 Engel EA, Anelli A, Ceriotti M, Pickard CJ, Needs RJ. Mapping uncharted territory in ice from zeolite networks to ice structures. Nature Communications. 9: 2173. PMID 29872048 DOI: 10.1038/S41467-018-04618-6  0.283
2012 Seel AG, Ceriotti M, Edwards PP, Mayers J. Simultaneous measurement of lithium and fluorine momentum in 7LiF. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 365401. PMID 22906949 DOI: 10.1088/0953-8984/24/36/365401  0.28
2009 Ceriotti M, Cereda S, Montalenti F, Miglio L, Bernasconi M. Ab initio study of the diffusion and decomposition pathways of SiHx species on Si(100) Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.165437  0.273
2017 Kobayashi R, Giofré D, Junge T, Ceriotti M, Curtin WA. Neural network potential for Al-Mg-Si alloys Physical Review Materials. 1: 53604. DOI: 10.1103/Physrevmaterials.1.053604  0.268
2017 Yan W, Qu Y, Gupta TD, Darga A, Nguyên DT, Page AG, Rossi M, Ceriotti M, Sorin F. Semiconducting Nanowire-Based Optoelectronic Fibers. Advanced Materials (Deerfield Beach, Fla.). PMID 28497903 DOI: 10.1002/Adma.201700681  0.253
2019 Tocci G, Liang C, Wilkins DM, Roke S, Ceriotti M. Correction to "Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids". The Journal of Physical Chemistry Letters. 524-525. PMID 30668126 DOI: 10.1021/Acs.Jpclett.9B00078  0.252
2020 Grisafi A, Nigam J, Ceriotti M. Multi-scale approach for the prediction of atomic scale properties. Chemical Science. 12: 2078-2090. PMID 34163971 DOI: 10.1039/d0sc04934d  0.25
2021 Imbalzano G, Zhuang Y, Kapil V, Rossi K, Engel EA, Grasselli F, Ceriotti M. Uncertainty estimation for molecular dynamics and sampling. The Journal of Chemical Physics. 154: 074102. PMID 33607885 DOI: 10.1063/5.0036522  0.249
2012 Ceriotti M, Montalenti F, Bernasconi M. Density functional study of the decomposition pathways of SiH₃ and GeH₃ at the Si(100) and Ge(100) surfaces. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 104002. PMID 22354872 DOI: 10.1088/0953-8984/24/10/104002  0.242
2021 Musil F, Veit M, Goscinski A, Fraux G, Willatt MJ, Stricker M, Junge T, Ceriotti M. Efficient implementation of atom-density representations. The Journal of Chemical Physics. 154: 114109. PMID 33752353 DOI: 10.1063/5.0044689  0.241
2021 Engel EA, Kapil V, Ceriotti M. Importance of Nuclear Quantum Effects for NMR Crystallography. The Journal of Physical Chemistry Letters. 7701-7707. PMID 34355903 DOI: 10.1021/acs.jpclett.1c01987  0.241
2018 Chen Y, Okur HI, Dupertuis N, Dedic J, Wilkins DM, Ceriotti M, Roke S. Comment on "Water-water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)]. The Journal of Chemical Physics. 149: 167101. PMID 30384715 DOI: 10.1063/1.5023579  0.24
2022 Fabregat R, Fabrizio A, Engel EA, Meyer B, Juraskova V, Ceriotti M, Corminboeuf C. Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides. Journal of Chemical Theory and Computation. PMID 35179897 DOI: 10.1021/acs.jctc.1c00813  0.236
2006 Ceriotti M, Pietrucci F, Bernasconi M. Ab initio study of the vibrational properties of crystalline TeO2: The α, β, and γ phases Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.104304  0.236
2021 Lan J, Kapil V, Gasparotto P, Ceriotti M, Iannuzzi M, Rybkin VV. Simulating the ghost: quantum dynamics of the solvated electron. Nature Communications. 12: 766. PMID 33536410 DOI: 10.1038/s41467-021-20914-0  0.235
2021 Deringer VL, Bernstein N, Csányi G, Ben Mahmoud C, Ceriotti M, Wilson M, Drabold DA, Elliott SR. Origins of structural and electronic transitions in disordered silicon. Nature. 589: 59-64. PMID 33408379 DOI: 10.1038/s41586-020-03072-z  0.231
2021 Musil F, Grisafi A, Bartók AP, Ortner C, Csányi G, Ceriotti M. Physics-Inspired Structural Representations for Molecules and Materials. Chemical Reviews. PMID 34310133 DOI: 10.1021/acs.chemrev.1c00021  0.228
2023 Huguenin-Dumittan KK, Loche P, Haoran N, Ceriotti M. Physics-Inspired Equivariant Descriptors of Nonbonded Interactions. The Journal of Physical Chemistry Letters. 14: 9612-9618. PMID 37862712 DOI: 10.1021/acs.jpclett.3c02375  0.225
2022 Grisafi A, Lewis AM, Rossi M, Ceriotti M. Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density. Journal of Chemical Theory and Computation. PMID 36453538 DOI: 10.1021/acs.jctc.2c00850  0.222
2017 Kobayashi R, Giofré D, Junge T, Ceriotti M, Curtin WA. Erratum: Neural network potential for Al-Mg-Si alloys [Phys. Rev. Materials 1 , 053604 (2017)] Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.069901  0.217
2021 Giberti F, Tribello GA, Ceriotti M. Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps. Journal of Chemical Theory and Computation. PMID 34003008 DOI: 10.1021/acs.jctc.0c01177  0.216
2022 Cordova M, Engel EA, Stefaniuk A, Paruzzo F, Hofstetter A, Ceriotti M, Emsley L. A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 126: 16710-16720. PMID 36237276 DOI: 10.1021/acs.jpcc.2c03854  0.214
2024 Cignoni E, Suman D, Nigam J, Cupellini L, Mennucci B, Ceriotti M. Electronic Excited States from Physically Constrained Machine Learning. Acs Central Science. 10: 637-648. PMID 38559300 DOI: 10.1021/acscentsci.3c01480  0.213
2021 Goscinski A, Musil F, Pozdnyakov S, Nigam J, Ceriotti M. Optimal radial basis for density-based atomic representations. The Journal of Chemical Physics. 155: 104106. PMID 34525832 DOI: 10.1063/5.0057229  0.207
2022 Bigi F, Huguenin-Dumittan KK, Ceriotti M, Manolopoulos DE. A smooth basis for atomistic machine learning. The Journal of Chemical Physics. 157: 234101. PMID 36550032 DOI: 10.1063/5.0124363  0.205
2022 Nigam J, Willatt MJ, Ceriotti M. Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties. The Journal of Chemical Physics. 156: 014115. PMID 34998321 DOI: 10.1063/5.0072784  0.198
2021 Lan J, Kapil V, Gasparotto P, Ceriotti M, Iannuzzi M, Rybkin VV. Author Correction: Simulating the ghost: quantum dynamics of the solvated electron. Nature Communications. 12: 1324. PMID 33619280 DOI: 10.1038/s41467-021-21706-2  0.193
2023 Bigi F, Fraux G, Browning NJ, Ceriotti M. Fast evaluation of spherical harmonics with sphericart. The Journal of Chemical Physics. 159. PMID 37551818 DOI: 10.1063/5.0156307  0.193
2023 Chong S, Grasselli F, Ben Mahmoud C, Morrow JD, Deringer VL, Ceriotti M. Robustness of Local Predictions in Atomistic Machine Learning Models. Journal of Chemical Theory and Computation. PMID 37948446 DOI: 10.1021/acs.jctc.3c00704  0.191
2021 Pozdnyakov SN, Zhang L, Ortner C, Csányi G, Ceriotti M. Local invertibility and sensitivity of atomic structure-feature mappings. Open Research Europe. 1: 126. PMID 37645092 DOI: 10.12688/openreseurope.14156.1  0.188
2020 Nigam J, Pozdnyakov S, Ceriotti M. Recursive evaluation and iterative contraction of N-body equivariant features. The Journal of Chemical Physics. 153: 121101. PMID 33003734 DOI: 10.1063/5.0021116  0.187
2021 Lewis AM, Grisafi A, Ceriotti M, Rossi M. Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation. 17: 7203-7214. PMID 34669406 DOI: 10.1021/acs.jctc.1c00576  0.187
2022 Pozdnyakov SN, Willatt MJ, Bartók AP, Ortner C, Csányi G, Ceriotti M. Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]. The Journal of Chemical Physics. 157: 177101. PMID 36347686 DOI: 10.1063/5.0088404  0.181
2021 Deringer VL, Bartók AP, Bernstein N, Wilkins DM, Ceriotti M, Csányi G. Gaussian Process Regression for Materials and Molecules. Chemical Reviews. PMID 34398616 DOI: 10.1021/acs.chemrev.1c00022  0.175
2020 Pozdnyakov SN, Willatt MJ, Bartók AP, Ortner C, Csányi G, Ceriotti M. Incompleteness of Atomic Structure Representations. Physical Review Letters. 125: 166001. PMID 33124874 DOI: 10.1103/PhysRevLett.125.166001  0.174
2014 Andreani C, Ceriotti M, Chass G, Drechsel-Grau C, Fernandez-Alonso F, Greaves N, Gidopolous N, Krzystyniak M, Parmentier A, Refson K, Reiter GF, Romanelli G, Seel A, Walewski L, Wiles T. Discussion: Nuclear quantum dynamics - Protons and beyond Journal of Physics: Conference Series. 571. DOI: 10.1088/1742-6596/571/1/012004  0.169
2014 Gasparotto P, Ceriotti M. Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond Journal of Chemical Physics. 141. DOI: 10.1063/1.4900655  0.164
2022 Nigam J, Pozdnyakov S, Fraux G, Ceriotti M. Unified theory of atom-centered representations and message-passing machine-learning schemes. The Journal of Chemical Physics. 156: 204115. PMID 35649823 DOI: 10.1063/5.0087042  0.16
2024 Gigli L, Tisi D, Grasselli F, Ceriotti M. Mechanism of Charge Transport in Lithium Thiophosphate. Chemistry of Materials : a Publication of the American Chemical Society. 36: 1482-1496. PMID 38370276 DOI: 10.1021/acs.chemmater.3c02726  0.16
2021 Lopanitsyna N, Ben Mahmoud C, Ceriotti M. Finite-temperature materials modeling from the quantum nuclei to the hot electron regime Physical Review Materials. 5. DOI: 10.1103/PHYSREVMATERIALS.5.043802  0.139
2021 Ceriotti M, Clementi C, Anatole von Lilienfeld O. Machine learning meets chemical physics. The Journal of Chemical Physics. 154: 160401. PMID 33940847 DOI: 10.1063/5.0051418  0.136
2021 Grisafi A, Nigam J, Ceriotti M. Multi-scale approach for the prediction of atomic scale properties Chemical Science. 12: 2078-2090. DOI: 10.1039/d0sc04934d  0.136
2013 Channumsin S, Ceriotti M, Früh C, Radice G. Orbital dynamics of lightweight flexible debris Proceedings of the International Astronautical Congress, Iac. 3: 2082-2093.  0.135
2023 Back S, Aspuru-Guzik A, Ceriotti M, Gryn'ova G, Grzybowski B, Gu GH, Hein J, Hippalgaonkar K, Hormázabal R, Jung Y, Kim S, Kim WY, Moosavi SM, Noh J, Park C, et al. Accelerated chemical science with AI. Digital Discovery. 3: 23-33. PMID 38239898 DOI: 10.1039/d3dd00213f  0.133
2018 Markland TE, Ceriotti M. Nuclear quantum effects enter the mainstream Nature Reviews Chemistry. 2. DOI: 10.1038/s41570-017-0109  0.125
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. DOI: 10.1002/jcc.24025  0.125
2015 Borggräfe A, Heiligers J, McInnes CR, Ceriotti M. Attitude dynamics of the classical dumbbell problem with solar radiation pressure Journal of Guidance, Control, and Dynamics. 38: 168-173. DOI: 10.2514/1.G000392  0.116
2021 Ceriotti M, Clementi C, Anatole von Lilienfeld O. Introduction: Machine Learning at the Atomic Scale. Chemical Reviews. 121: 9719-9721. PMID 34428897 DOI: 10.1021/acs.chemrev.1c00598  0.111
2011 Ceriotti M, McInnes CR. Generation of optimal trajectories for Earth hybrid pole sitters Journal of Guidance, Control, and Dynamics. 34: 847-859. DOI: 10.2514/1.50935  0.11
2014 Ceriotti M. Ab initio simulation of particle momentum distributions in high-pressure water Journal of Physics: Conference Series. 571. DOI: 10.1088/1742-6596/571/1/012011  0.109
2013 Ceriotti M, Markland TE. Efficient methods and practical guidelines for simulating isotope effects Journal of Chemical Physics. 138. DOI: 10.1063/1.4772676  0.106
2014 Ceriotti M, Drechsel-Grau C, Fernandez-Alonso F, Greaves N, Krzystyniak M, Major D, Parmentier A, Salzmann C, Senesi R, Sturniolo S, Walewski L, Wikfeltd T. Discussion: Theoretical horizons and calculation Journal of Physics: Conference Series. 571. DOI: 10.1088/1742-6596/571/1/012013  0.094
2020 Ben Mahmoud C, Anelli A, Csányi G, Ceriotti M. Learning the electronic density of states in condensed matter Physical Review B. 102. DOI: 10.1103/physrevb.102.235130  0.094
2012 Heiligers J, McInnes CR, Biggs JD, Ceriotti M. Displaced geostationary orbits using hybrid low-thrust propulsion Acta Astronautica. 71: 51-67. DOI: 10.1016/J.Actaastro.2011.08.012  0.092
2012 Ceriotti M, Diedrich BL, McInnes CR. Novel mission concepts for polar coverage: An overview of recent developments and possible future applications Acta Astronautica. 80: 89-104. DOI: 10.1016/J.Actaastro.2012.04.043  0.091
2021 Cheng B, Mazzola G, Pickard CJ, Ceriotti M. Reply to: On the liquid-liquid phase transition of dense hydrogen. Nature. 600: E15-E16. PMID 34912081 DOI: 10.1038/s41586-021-04079-w  0.089
2011 Heiligers J, Ceriotti M, McInnes CR, Biggs JD. Displaced geostationary orbit design using hybrid sail propulsion Journal of Guidance, Control, and Dynamics. 34: 1852-1866. DOI: 10.2514/1.53807  0.088
2012 Ceriotti M, McInnes CR. Natural and sail-displaced doubly-symmetric Lagrange point orbits for polar coverage Celestial Mechanics and Dynamical Astronomy. 114: 151-180. DOI: 10.1007/S10569-012-9422-2  0.088
2015 Borggräfe A, Heiligers J, Ceriotti M, McInnes CR. Shape control of slack space reflectors using modulated solar pressure. Proceedings. Mathematical, Physical, and Engineering Sciences / the Royal Society. 471: 20150119. PMID 26345083 DOI: 10.1098/Rspa.2015.0119  0.087
2021 Goscinski A, Fraux G, Imbalzano G, Ceriotti M. The role of feature space in atomistic learning Machine Learning: Science and Technology. 2: 025028. DOI: 10.1088/2632-2153/ABDAF7  0.087
2014 Heiligers J, Ceriotti M, McInnes CR, Biggs JD. Mission analysis and systems design of a near-term and far-term pole-sitter mission Acta Astronautica. 94: 455-469. DOI: 10.1016/J.Actaastro.2012.12.015  0.087
2011 Ceriotti M, McInnes CR. Hybrid solar sail and solar electric propulsion for novel Earth observation missions Acta Astronautica. 69: 809-821. DOI: 10.1016/J.Actaastro.2011.06.007  0.087
2011 Ceriotti M, McInnes CR, Diedrich BL. The pole-sitter mission concept: An overview of recent developments and possible future applications 62nd International Astronautical Congress 2011, Iac 2011. 3: 2543-2559.  0.086
2014 Ceriotti M, McInnes CR. Design of ballistic three-body trajectories for continuous polar earth observation in the Earth-Moon system Acta Astronautica. 102: 178-189. DOI: 10.1016/J.Actaastro.2014.06.001  0.085
2014 Sullo N, Ceriotti M. A homotopy-based method for optimization of hybrid high-low thrust trajectories Proceedings of the International Astronautical Congress, Iac. 7: 5207-5217.  0.084
2014 Ceriotti M, Heiligers J, McInnes CR. Trajectory and spacecraft design for a pole-sitter mission Journal of Spacecraft and Rockets. 51: 311-326. DOI: 10.2514/1.A32477  0.083
2013 McNally I, Scheeres D, Radice G, Ceriotti M. Orbital dynamics of large solar power satellites Proceedings of the International Astronautical Congress, Iac. 9: 6619-6629.  0.083
2012 Ceriotti M, Montalenti F, Bernasconi M. Density functional study of the decomposition pathways of SiH 3 and GeH 3 at the Si(100) and Ge(100) surfaces Journal of Physics Condensed Matter. 24. DOI: 10.1088/0953-8984/24/10/104002  0.078
2021 Cordova M, Balodis M, Simões de Almeida B, Ceriotti M, Emsley L. Bayesian probabilistic assignment of chemical shifts in organic solids. Science Advances. 7: eabk2341. PMID 34826232 DOI: 10.1126/sciadv.abk2341  0.076
2013 Stolbunov V, Ceriotti M, Colombo C, McInnes CR. Optimal law for inclination change in an atmosphere through solar sailing Journal of Guidance, Control, and Dynamics. 36: 1310-1323. DOI: 10.2514/1.59931  0.072
2011 Ceriotti M, McInnes CR. Systems design of a hybrid sail pole-sitter Advances in Space Research. 48: 1754-1762. DOI: 10.1016/J.Asr.2011.02.010  0.069
2013 Bosling M, Ceriotti M, Zimmermann T, Link JAB, Wehrle K. Fingerprinting channel dynamics in indoor low-power wireless networks Proceedings of the Annual International Conference On Mobile Computing and Networking, Mobicom. 65-71. DOI: 10.1145/2505469.2505477  0.067
2009 Ceriotti M, Vasile M, Giardini G, Massari M. Approach to Model Interest for a Planetary Rover Through Dezert-Smarandache Theory Journal of Aerospace Computing, Information and Communication. 6: 92-108. DOI: 10.2514/1.37440  0.067
2012 Heiligers J, Ceriotti M, McInnes CR, Biggs JD. Design of optimal earth pole-sitter transfers using low-thrust propulsion Acta Astronautica. 79: 253-268. DOI: 10.1016/J.Actaastro.2012.04.025  0.067
2010 Ceriotti M, Chini M, Murphy AL, Picco GP, Cagnacci F, Tolhurst B. Motes in the jungle: Lessons learned from a short-term WSN deployment in the Ecuador cloud forest Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 6511: 25-36. DOI: 10.1007/978-3-642-17520-6_3  0.065
2014 Borggräfe A, Heiligers J, Ceriotti M, McInnes CR. Inverse problem for shape control of flexible space reflectors using distributed solar pressure Smart Materials and Structures. 23. DOI: 10.1088/0964-1726/23/7/075026  0.064
2015 Palacios L, Ceriotti M, Radice G. Close proximity formation flying via linear quadratic tracking controller and artificial potential function Advances in Space Research. 56: 2167-2176. DOI: 10.1016/j.asr.2015.09.005  0.063
2012 Heiligers J, Ceriotti M, McInnes CR. Hybrid low-thrust transfers to eight-shaped orbits for polar observation Proceedings of the International Astronautical Congress, Iac. 7: 5464-5482.  0.063
2023 Ceriotti M, Jensen L, Manolopoulos DE, Martinez T, Reichman DR, Sciortino F, Sherrill CD, Shi Q, Vega C, Wang LS, Weiss EA, Zhu X, Stein J, Lian T. 2021 JCP Emerging Investigator Special Collection. The Journal of Chemical Physics. 158: 060401. PMID 36792492 DOI: 10.1063/5.0143234  0.063
2021 Ceriotti M, Jensen L, Manolopoulos DE, Martinez TJ, Michaelides A, Ogilvie JP, Reichman DR, Shi Q, Straub JE, Vega C, Wang LS, Weiss E, Zhu X, Stein JL, Lian T. 2020 JCP Emerging Investigator Special Collection. The Journal of Chemical Physics. 155: 230401. PMID 34937385 DOI: 10.1063/5.0078934  0.063
2014 Ceriotti M, Harkness P, McRobb M. Orbital dynamics of synchronised orbit-attitude oscillations under solar radiation pressure Proceedings of the International Astronautical Congress, Iac. 7: 4621-4633.  0.059
2014 Channumsin S, Ceriotti M, Radice G. A deformation model of flexible, high area-to-mass ratio debris for accurate propagation under perturbation Proceedings of the International Astronautical Congress, Iac. 3: 1809-1826.  0.059
2007 Ceriotti M, Vasile M, Bombardelli C. An incremental algorithm for fast optimisation of multiple gravity assist trajectories International Astronautical Federation - 58th International Astronautical Congress 2007. 7: 4211-4222.  0.056
2013 Borggräfe A, Heiligers J, Ceriotti M, McInnes CR. Shape-changing solar sails for novel mission applications Proceedings of the International Astronautical Congress, Iac. 8: 5977-5986.  0.056
2010 Vasile M, Ceriotti M. Incremental techniques for global space trajectory design Spacecraft Trajectory Optimization. 202-237. DOI: 10.1017/CBO9780511778025.009  0.055
2014 Palacios L, Ceriotti M, Radice G. State estimation for spacecraft formation flying based on the separation principle Proceedings of the International Astronautical Congress, Iac. 7: 4918-4934.  0.055
2012 Borggrafe A, Ceriotti M, Heiligers J, Mclnnes CR. Couplaed orbit and attitude dynamics of a reconfigurable spacecraft with solar radiation pressure Proceedings of the International Astronautical Congress, Iac. 8: 6140-6149.  0.054
2021 Sherrill CD, Manolopoulos DE, Martínez TJ, Ceriotti M, Michaelides A. Chemical physics software. The Journal of Chemical Physics. 155: 010401. PMID 34241402 DOI: 10.1063/5.0059886  0.053
2007 Becerra VM, Nasuto SJ, Anderson J, Ceriotti M, Bombardelli C. Search space pruning and global optimization of multiple gravity assist trajectories with deep space manoeuvres 2007 Ieee Congress On Evolutionary Computation, Cec 2007. 957-964. DOI: 10.1109/CEC.2007.4424573  0.051
2014 Wirtz H, Rüth J, Zimmermann T, Ceriotti M, Wehrle K. A wireless application overlay for ubiquitous mobile multimedia sensing and interaction Proceedings of the 5th Acm Multimedia Systems Conference, Mmsys 2014. 236-247. DOI: 10.1145/2557642.2578224  0.051
2012 Seel AG, Ceriotti M, Edwards PP, Mayers J. Simultaneous measurement of lithium and fluorine momentum in 7LiF Journal of Physics Condensed Matter. 24. DOI: 10.1088/0953-8984/24/36/365401  0.049
2008 Ceriotti M, Murphy AL, Picco GP. Data sharing vs. message passing: Synergy or incompatibility? An implementation-driven case study Proceedings of the Acm Symposium On Applied Computing. 100-107. DOI: 10.1145/1363686.1363714  0.049
2012 Ceriotti M, Heiligers J, McInnes CR. Novel pole-sitter mission concepts for continuous polar remote sensing Proceedings of Spie - the International Society For Optical Engineering. 8533. DOI: 10.1117/12.974604  0.047
2006 Ceriotti M, Vasile M, Giardini G, Massari M. Non deterministic planning with evidence and paradoxical reasoning theories Aiaa 57th International Astronautical Congress, Iac 2006. 3: 1880-1894.  0.045
2014 Sugimoto Y, Radice G, Ceriotti M, Sanchez JP. Hazardous near Earth asteroid mitigation campaign planning based on uncertain information on fundamental asteroid characteristics Acta Astronautica. 103: 333-357. DOI: 10.1016/j.actaastro.2014.02.022  0.044
2013 Ceriotti M, Cuartielles JPS. Orbit control of asteroids in libration point orbits for resource exploitation Proceedings of the International Astronautical Congress, Iac. 7: 5003-5014.  0.042
2006 Ceriotti M, Vasile M, Giardini G, Massari M. A non-deterministic planner for planetary rover autonomy Collection of Technical Papers - Aiaa/Aas Astrodynamics Specialist Conference, 2006. 3: 1758-1777.  0.042
2010 Ceriotti M, Murphy AL. Demo abstract: A MAC contest between LPL (the champion) and reins-MAC (the challenger, an anarchic TDMA scheduler providing QoS) Sensys 2010 - Proceedings of the 8th Acm Conference On Embedded Networked Sensor Systems. 371-372. DOI: 10.1145/1869983.1870028  0.041
2005 Colombo C, Ceriotti M, Scari E, Vasile M. Trajectory optimization for the Hevelius - Lunar Microsatellite Mission International Astronautical Federation - 56th International Astronautical Congress 2005. 5: 3009-3018.  0.041
2005 Ceriotti M, Colombo C, Scarì E, Vasile M. Halo orbit determination in the mission analysis of the Hevelius - Lunar microsatellite mission International Astronautical Federation - 56th International Astronautical Congress 2005. 4: 2754-2764.  0.041
2012 Ceriotti M, McInnes CR. Design of trajectories for continuous polar earth observation in the earth-moon system Proceedings of the International Astronautical Congress, Iac. 7: 5579-5590.  0.041
2014 Ceriotti M, Harkness P, McRobb M. Synchronized orbits and oscillations for free altitude control Journal of Guidance, Control, and Dynamics. 37: 2062-2066. DOI: 10.2514/1.G000253  0.039
2010 Ceriotti M, McInnes CR. Hybrid solar sail and sep propulsion for novel earth observation missions 61st International Astronautical Congress 2010, Iac 2010. 12: 9793-9805.  0.039
2010 Ceriotti M, Vasile M. Automated multigravity assist trajectory planning with a modified ant colony algorithm Journal of Aerospace Computing, Information and Communication. 7: 261-293.  0.037
2014 Peloni A, Ceriotti M, Dachwald B. Preliminary trajectory design of a multiple NEO rendezvous mission through solar sailing Proceedings of the International Astronautical Congress, Iac. 8: 5352-5366.  0.037
2007 Ceriotti M, Colombo C, Croisard N, McLean T. Preliminary mission analysis for the ESMO mission International Astronautical Federation - 58th International Astronautical Congress 2007. 12: 8058-8072.  0.037
2013 Schmidt F, Ceriotti M, Wehrle K. Bit error distribution and mutation patterns of corrupted packets in low-power wireless networks Proceedings of the Annual International Conference On Mobile Computing and Networking, Mobicom. 49-55. DOI: 10.1145/2505469.2505475  0.036
2005 Scarì E, Ceriotti M, Colombo C, Vasile M. Mission analysis of Hevelius - Lunar microsatellite mission International Astronautical Federation - 56th International Astronautical Congress 2005. 4: 2117-2126.  0.035
2010 Ceriotti M, McInnes CR. An earth pole-sitter using hybrid propulsion Aiaa/Aas Astrodynamics Specialist Conference 2010. DOI: 10.2514/6.2010-7830  0.034
2011 Chini M, Ceriotti M, Marfievici R, Murphy AL, Picco GP. Demo: TRIDENT, untethered observation of physical communication made to share Sensys 2011 - Proceedings of the 9th Acm Conference On Embedded Networked Sensor Systems. 409-410. DOI: 10.1145/2070942.2071014  0.033
2013 Palacios L, Ceriotti M, Radice G. Autonomous distributed LQR/APF control algorithms for cubesat swarms manoeuvring in eccentric orbits Proceedings of the International Astronautical Congress, Iac. 7: 5115-5121.  0.033
2010 Ceriotti M, Vasile M. MGA trajectory planning with an ACO-inspired algorithm Acta Astronautica. 67: 1202-1217. DOI: 10.1016/j.actaastro.2010.07.001  0.033
2012 McNally I, Ceriotti M, Radice G. Systems analysis of the sandwich solar power satellite Proceedings of the International Astronautical Congress, Iac. 9: 6989-7002.  0.032
2010 Ceriotti M, Vasile M. An ant system algorithm for automated trajectory planning 2010 Ieee World Congress On Computational Intelligence, Wcci 2010 - 2010 Ieee Congress On Evolutionary Computation, Cec 2010. DOI: 10.1109/CEC.2010.5586224  0.03
2015 Borggra¨fe A, Heiligers J, Ceriotti M, McInnes CR. Shape control of slack space reflectors using modulated solar pressure Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 471. DOI: 10.1098/rspa.2015.0119  0.03
2012 Heiligers J, Ceriotti M, McLnnes CR, Biggs JD. Design of optimal transfers between north and south pole-sitter orbits Advances in the Astronautical Sciences. 143: 897-916.  0.029
2014 Wirtz H, Ceriotti M, Grap B, Wehrle K. Pervasive content-centric wireless networking Proceeding of Ieee International Symposium On a World of Wireless, Mobile and Multimedia Networks 2014, Wowmom 2014. DOI: 10.1109/WoWMoM.2014.6918968  0.028
2011 Ceriotti M, Corrà M, D'Orazio L, Doriguzzi R, Facchin D, Gunǎ ST, Jesi GP, Cigno RL, Mottola L, Murphy AL, Pescalli M, Picco GP, Pregnolato D, Torghele C. Is there light at the ends of the tunnel? Wireless sensor networks for adaptive lighting in road tunnels Proceedings of the 10th Acm/Ieee International Conference On Information Processing in Sensor Networks, Ipsn'11. 187-198.  0.028
2010 Mottola L, Picco GP, Ceriotti M, Gunǎ S, Murphy AL. Not all wireless sensor networks are created equal: A comparative study on tunnels Acm Transactions On Sensor Networks. 7. DOI: 10.1145/1824766.1824771  0.027
2012 Farres A, Ceriotti M. Solar sail station keeping of high-amplitude vertical lyapunov orbits in the sun-earth system Proceedings of the International Astronautical Congress, Iac. 7: 5245-5257.  0.027
2014 Borggräfe A, Heiligers J, Ceriotti M, McInnes CR. Attitude control of large gossamer spacecraft using surface reflectivity modulation Proceedings of the International Astronautical Congress, Iac. 7: 4720-4727.  0.026
2009 Wu H, Zonta D, Pozzi M, Zanon P, Ceriotti M, Mottola L, Picco GP, Murphy AL, Guna S, Corrà M. Real-time health monitoring of historic buildings with wireless sensor networks Structural Health Monitoring 2009: From System Integration to Autonomous Systems - Proceedings of the 7th International Workshop On Structural Health Monitoring, Iwshm 2009. 2: 2075-2082.  0.025
2014 Andreani C, Ceriotti M, Fernandez-Alonso F, Gorini G, Krzystyniak M, Parmentier A, Parker S, Seel A, Senesi R, Walewski L. Discussion: Measurement and instrumentation Journal of Physics: Conference Series. 571. DOI: 10.1088/1742-6596/571/1/012010  0.021
2010 Wu H, Pozzi M, Zonta D, Zanon P, Ceriotti M, Mottola L, Picco GP, Murphy AL, Guna S, Corrà M. Long term wireless ambient monitoring of heritage buildings Proceedings of Spie - the International Society For Optical Engineering. 7647. DOI: 10.1117/12.848006  0.021
2010 Zonta D, Wu H, Pozzi M, Zanon P, Ceriotti M, Mottola L, Picco GP, Murphy AL, Guna S, Corrà M. Wireless sensor networks for permanent health monitoring of historic buildings Smart Structures and Systems. 6: 595-618.  0.018
2009 Ceriotti M, Mottola L, Picco GP, Murphy AL, Gunǎ S, Corrà M, Pozzi M, Zonta D, Zanon P. Monitoring heritage buildings with wireless sensor networks: The Torre Aquila deployment 2009 International Conference On Information Processing in Sensor Networks, Ipsn 2009. 277-288.  0.017
2014 Borggräfe A, Heiligers J, Ceriotti M, Mcinnes CR. Optical control of solar sails using distributed reflectivity Aiaa Spacecraft Structures Conference. DOI: 10.2514/6.2014-0833  0.017
2014 Lawal AD, Radice G, Ceriotti M. Investigating SAR algorithm for spaceborne interferometric oil spill detection Proceedings of the International Astronautical Congress, Iac. 4: 2571-2578.  0.016
2014 Wirtz H, Zimmermann T, Ceriotti M, Wehrle K. CA-Fi: Ubiquitous mobile wireless networking without 802.11 overhead and restrictions Proceeding of Ieee International Symposium On a World of Wireless, Mobile and Multimedia Networks 2014, Wowmom 2014. DOI: 10.1109/WoWMoM.2014.6918950  0.016
1996 Selvini M, Palazzoli MS, Cirillo S, Sorrentino AM, Cambiaso G, Cereda G, Ceriotti M, Nosengo C, Mazzucchelli F, Rangone G, Brusa P, Cutrufello S, Lupo C, Tonetti F, Vella R, et al. Severe mental disorders and distorted reality American Journal of Family Therapy. 24: 107-116.  0.01
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