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Items: 1 to 50 of 81

1.

Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids.

Dettori R, Ceriotti M, Hunger J, Colombo L, Donadio D.

J Phys Chem Lett. 2019 Jun 20;10(12):3447-3452. doi: 10.1021/acs.jpclett.9b01272. Epub 2019 Jun 10.

PMID:
31180225
2.

Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank.

Helfrecht BA, Gasparotto P, Giberti F, Ceriotti M.

Front Mol Biosci. 2019 Apr 18;6:24. doi: 10.3389/fmolb.2019.00024. eCollection 2019.

3.

Unsupervised machine learning in atomistic simulations, between predictions and understanding.

Ceriotti M.

J Chem Phys. 2019 Apr 21;150(15):150901. doi: 10.1063/1.5091842.

PMID:
31005087
4.

Atom-density representations for machine learning.

Willatt MJ, Musil F, Ceriotti M.

J Chem Phys. 2019 Apr 21;150(15):154110. doi: 10.1063/1.5090481.

PMID:
31005079
5.

Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations.

Kapil V, Wieme J, Vandenbrande S, Lamaire A, Van Speybroeck V, Ceriotti M.

J Chem Theory Comput. 2019 May 14;15(5):3237-3249. doi: 10.1021/acs.jctc.8b01297. Epub 2019 Apr 30.

PMID:
31002500
6.

Accurate molecular polarizabilities with coupled cluster theory and machine learning.

Wilkins DM, Grisafi A, Yang Y, Lao KU, DiStasio RA Jr, Ceriotti M.

Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3401-3406. doi: 10.1073/pnas.1816132116. Epub 2019 Feb 7.

7.

Transferable Machine-Learning Model of the Electron Density.

Grisafi A, Fabrizio A, Meyer B, Wilkins DM, Corminboeuf C, Ceriotti M.

ACS Cent Sci. 2019 Jan 23;5(1):57-64. doi: 10.1021/acscentsci.8b00551. Epub 2018 Dec 26.

8.

Correction to "Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids".

Tocci G, Liang C, Wilkins DM, Roke S, Ceriotti M.

J Phys Chem Lett. 2019 Feb 7;10(3):524-525. doi: 10.1021/acs.jpclett.9b00078. Epub 2019 Jan 22. No abstract available.

PMID:
30668126
9.

Ab initio thermodynamics of liquid and solid water.

Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M.

Proc Natl Acad Sci U S A. 2019 Jan 22;116(4):1110-1115. doi: 10.1073/pnas.1815117116. Epub 2019 Jan 4.

10.

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning.

Musil F, Willatt MJ, Langovoy MA, Ceriotti M.

J Chem Theory Comput. 2019 Feb 12;15(2):906-915. doi: 10.1021/acs.jctc.8b00959. Epub 2019 Jan 18.

PMID:
30605342
11.

Analytical mechanics of asteroid disassembly using the Orbital Siphon effect.

Viale A, McInnes C, Ceriotti M.

Proc Math Phys Eng Sci. 2018 Dec;474(2220):20180594. doi: 10.1098/rspa.2018.0594. Epub 2018 Dec 12.

PMID:
30602939
12.

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements.

Willatt MJ, Musil F, Ceriotti M.

Phys Chem Chem Phys. 2018 Dec 5;20(47):29661-29668. doi: 10.1039/c8cp05921g.

PMID:
30465679
13.

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics.

Cheng B, Dellago C, Ceriotti M.

Phys Chem Chem Phys. 2018 Nov 21;20(45):28732-28740. doi: 10.1039/c8cp04561e.

PMID:
30412211
14.

Comment on "Water-water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)].

Chen Y, Okur HI, Dupertuis N, Dedic J, Wilkins DM, Ceriotti M, Roke S.

J Chem Phys. 2018 Oct 28;149(16):167101. doi: 10.1063/1.5023579.

PMID:
30384715
15.

Chemical shifts in molecular solids by machine learning.

Paruzzo FM, Hofstetter A, Musil F, De S, Ceriotti M, Emsley L.

Nat Commun. 2018 Oct 29;9(1):4501. doi: 10.1038/s41467-018-06972-x.

16.

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations.

Hellström M, Ceriotti M, Behler J.

J Phys Chem B. 2018 Nov 8;122(44):10158-10171. doi: 10.1021/acs.jpcb.8b06433. Epub 2018 Oct 26.

PMID:
30335385
17.

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials.

Imbalzano G, Anelli A, Giofré D, Klees S, Behler J, Ceriotti M.

J Chem Phys. 2018 Jun 28;148(24):241730. doi: 10.1063/1.5024611.

PMID:
29960368
18.

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions.

Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, Götz AW, Paesani F.

J Chem Phys. 2018 Jun 28;148(24):241725. doi: 10.1063/1.5024577.

PMID:
29960316
19.

Communication: Computing the Tolman length for solid-liquid interfaces.

Cheng B, Ceriotti M.

J Chem Phys. 2018 Jun 21;148(23):231102. doi: 10.1063/1.5038396.

PMID:
29935495
20.

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations.

Cheng B, Paxton AT, Ceriotti M.

Phys Rev Lett. 2018 Jun 1;120(22):225901. doi: 10.1103/PhysRevLett.120.225901.

PMID:
29906144
21.

Mapping uncharted territory in ice from zeolite networks to ice structures.

Engel EA, Anelli A, Ceriotti M, Pickard CJ, Needs RJ.

Nat Commun. 2018 Jun 5;9(1):2173. doi: 10.1038/s41467-018-04618-6.

22.

Fast-forward Langevin dynamics with momentum flips.

Hijazi M, Wilkins DM, Ceriotti M.

J Chem Phys. 2018 May 14;148(18):184109. doi: 10.1063/1.5029833.

PMID:
29764135
23.

Anisotropy of the Proton Momentum Distribution in Water.

Kapil V, Cuzzocrea A, Ceriotti M.

J Phys Chem B. 2018 Jun 7;122(22):6048-6054. doi: 10.1021/acs.jpcb.8b03896. Epub 2018 May 22.

PMID:
29733649
24.

Machine learning for the structure-energy-property landscapes of molecular crystals.

Musil F, De S, Yang J, Campbell JE, Day GM, Ceriotti M.

Chem Sci. 2017 Dec 12;9(5):1289-1300. doi: 10.1039/c7sc04665k. eCollection 2018 Feb 7.

25.

Analyzing Fluxional Molecules Using DORI.

Vannay L, Meyer B, Petraglia R, Sforazzini G, Ceriotti M, Corminboeuf C.

J Chem Theory Comput. 2018 May 8;14(5):2370-2379. doi: 10.1021/acs.jctc.7b01176. Epub 2018 Apr 4.

PMID:
29570294
26.

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation.

Rossi M, Kapil V, Ceriotti M.

J Chem Phys. 2018 Mar 14;148(10):102301. doi: 10.1063/1.4990536.

PMID:
29544334
27.

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.

Willatt MJ, Ceriotti M, Althorpe SC.

J Chem Phys. 2018 Mar 14;148(10):102336. doi: 10.1063/1.5004808.

PMID:
29544307
28.

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature.

Litman Y, Donadio D, Ceriotti M, Rossi M.

J Chem Phys. 2018 Mar 14;148(10):102320. doi: 10.1063/1.5002537.

PMID:
29544260
29.

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems.

Grisafi A, Wilkins DM, Csányi G, Ceriotti M.

Phys Rev Lett. 2018 Jan 19;120(3):036002. doi: 10.1103/PhysRevLett.120.036002.

PMID:
29400528
30.

Recognizing Local and Global Structural Motifs at the Atomic Scale.

Gasparotto P, Meißner RH, Ceriotti M.

J Chem Theory Comput. 2018 Feb 13;14(2):486-498. doi: 10.1021/acs.jctc.7b00993. Epub 2018 Jan 25.

PMID:
29298385
31.

Machine learning unifies the modeling of materials and molecules.

Bartók AP, De S, Poelking C, Bernstein N, Kermode JR, Csányi G, Ceriotti M.

Sci Adv. 2017 Dec 13;3(12):e1701816. doi: 10.1126/sciadv.1701816. eCollection 2017 Dec.

32.

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

Cheng B, Tribello GA, Ceriotti M.

J Chem Phys. 2017 Sep 14;147(10):104707. doi: 10.1063/1.4997180.

PMID:
28915742
33.

Extracting the interfacial free energy and anisotropy from a smooth fluctuating dividing surface.

Baldi E, Ceriotti M, Tribello GA.

J Phys Condens Matter. 2017 Nov 8;29(44):445001. doi: 10.1088/1361-648X/aa893d.

PMID:
28853711
34.

Wide rectal duplication cyst in an adult resected by anterior approach: efficacy and recurrence.

Ceriotti M, Saccomani G, Lacelli F, Saccomani GE.

J Surg Case Rep. 2017 Jun 23;2017(6):rjx115. doi: 10.1093/jscr/rjx115. eCollection 2017 Jun.

35.

Semiconducting Nanowire-Based Optoelectronic Fibers.

Yan W, Qu Y, Gupta TD, Darga A, Nguyên DT, Page AG, Rossi M, Ceriotti M, Sorin F.

Adv Mater. 2017 Jul;29(27). doi: 10.1002/adma.201700681. Epub 2017 May 12.

PMID:
28497903
36.

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.

Comitani F, Rossi K, Ceriotti M, Sanz ME, Molteni C.

J Chem Phys. 2017 Apr 14;146(14):145102. doi: 10.1063/1.4979519.

PMID:
28411602
37.

Mapping and classifying molecules from a high-throughput structural database.

De S, Musil F, Ingram T, Baldauf C, Ceriotti M.

J Cheminform. 2017 Feb 2;9:6. doi: 10.1186/s13321-017-0192-4. eCollection 2017.

38.

Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids.

Dettori R, Ceriotti M, Hunger J, Melis C, Colombo L, Donadio D.

J Chem Theory Comput. 2017 Mar 14;13(3):1284-1292. doi: 10.1021/acs.jctc.6b01108. Epub 2017 Feb 6.

39.

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation.

Cheng B, Ceriotti M.

J Chem Phys. 2017 Jan 21;146(3):034106. doi: 10.1063/1.4973883.

PMID:
28109231
40.

Two-stage hepatectomy in two regional district community hospitals: perioperative safety and long-term survival.

Griseri G, Ceriotti M, Percivale A, Franceschi A, Santori G, Benasso M, Pellicci R.

Tumori. 2017 Mar 24;103(2):170-176. doi: 10.5301/tj.5000589. Epub 2016 Dec 26.

PMID:
28058712
41.

High order path integrals made easy.

Kapil V, Behler J, Ceriotti M.

J Chem Phys. 2016 Dec 21;145(23):234103. doi: 10.1063/1.4971438.

PMID:
28010075
42.

Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids.

Tocci G, Liang C, Wilkins DM, Roke S, Ceriotti M.

J Phys Chem Lett. 2016 Nov 3;7(21):4311-4316. Epub 2016 Oct 19. Erratum in: J Phys Chem Lett. 2019 Feb 7;10(3):524-525.

PMID:
27726403
43.

Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces.

Voïtchovsky K, Giofrè D, José Segura J, Stellacci F, Ceriotti M.

Nat Commun. 2016 Oct 7;7:13064. doi: 10.1038/ncomms13064.

44.

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol.

Rossi M, Gasparotto P, Ceriotti M.

Phys Rev Lett. 2016 Sep 9;117(11):115702. doi: 10.1103/PhysRevLett.117.115702. Epub 2016 Sep 8.

PMID:
27661700
45.

Accelerated path integral methods for atomistic simulations at ultra-low temperatures.

Uhl F, Marx D, Ceriotti M.

J Chem Phys. 2016 Aug 7;145(5):054101. doi: 10.1063/1.4959602.

PMID:
27497533
46.

Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires.

Rossi M, Ceriotti M, Manolopoulos DE.

J Phys Chem Lett. 2016 Aug 4;7(15):3001-7. doi: 10.1021/acs.jpclett.6b01093. Epub 2016 Jul 22.

PMID:
27440483
47.

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments.

Cheng B, Behler J, Ceriotti M.

J Phys Chem Lett. 2016 Jun 16;7(12):2210-5. doi: 10.1021/acs.jpclett.6b00729. Epub 2016 May 31.

PMID:
27203358
48.

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water.

Chen Y, Okur HI, Gomopoulos N, Macias-Romero C, Cremer PS, Petersen PB, Tocci G, Wilkins DM, Liang C, Ceriotti M, Roke S.

Sci Adv. 2016 Apr 8;2(4):e1501891. doi: 10.1126/sciadv.1501891. eCollection 2016 Apr.

49.

Comparing molecules and solids across structural and alchemical space.

De S, Bartók AP, Csányi G, Ceriotti M.

Phys Chem Chem Phys. 2016 May 18;18(20):13754-69. doi: 10.1039/c6cp00415f.

PMID:
27101873
50.

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.

Ceriotti M, Fang W, Kusalik PG, McKenzie RH, Michaelides A, Morales MA, Markland TE.

Chem Rev. 2016 Jul 13;116(13):7529-50. doi: 10.1021/acs.chemrev.5b00674. Epub 2016 Apr 6.

PMID:
27049513

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