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Items: 1 to 50 of 111

1.

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.

Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, Hoja J, Iuzzolino L, Jobbins S, Marom N, McKay D, Mitchell JBO, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Piaggi P, Price SL, Reutzel-Edens S, Rietveld I, Ruggiero M, Ryder MR, Sastre G, Schön JC, Taylor C, Tkatchenko A, Tsuzuki S, van den Ende J, Woodley SM, Woollam G, Zhu Q.

Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. No abstract available.

PMID:
30302459
2.

Gene expression in response to optical defocus of opposite signs reveals bidirectional mechanism of visually guided eye growth.

Tkatchenko TV, Troilo D, Benavente-Perez A, Tkatchenko AV.

PLoS Biol. 2018 Oct 9;16(10):e2006021. doi: 10.1371/journal.pbio.2006021. eCollection 2018 Oct.

3.

Towards exact molecular dynamics simulations with machine-learned force fields.

Chmiela S, Sauceda HE, Müller KR, Tkatchenko A.

Nat Commun. 2018 Sep 24;9(1):3887. doi: 10.1038/s41467-018-06169-2.

4.

Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales.

Venkataram PS, Hermann J, Tkatchenko A, Rodriguez AW.

Phys Rev Lett. 2018 Jul 27;121(4):045901. doi: 10.1103/PhysRevLett.121.045901.

PMID:
30095944
5.

Tailoring van der Waals dispersion interactions with external electric charges.

Kleshchonok A, Tkatchenko A.

Nat Commun. 2018 Aug 1;9(1):3017. doi: 10.1038/s41467-018-05407-x.

6.

First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach.

Hoja J, Tkatchenko A.

Faraday Discuss. 2018 Oct 26;211(0):253-274. doi: 10.1039/c8fd00066b.

PMID:
30042995
7.

Sadhukhan and Tkatchenko Reply.

Sadhukhan M, Tkatchenko A.

Phys Rev Lett. 2018 Jun 22;120(25):258902. doi: 10.1103/PhysRevLett.120.258902. No abstract available.

PMID:
29979067
8.

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning.

Bereau T, DiStasio RA Jr, Tkatchenko A, von Lilienfeld OA.

J Chem Phys. 2018 Jun 28;148(24):241706. doi: 10.1063/1.5009502.

PMID:
29960330
9.

SchNet - A deep learning architecture for molecules and materials.

Schütt KT, Sauceda HE, Kindermans PJ, Tkatchenko A, Müller KR.

J Chem Phys. 2018 Jun 28;148(24):241722. doi: 10.1063/1.5019779.

PMID:
29960322
10.

A Review of Current Concepts of the Etiology and Treatment of Myopia.

Cooper J, Tkatchenko AV.

Eye Contact Lens. 2018 Jul;44(4):231-247. doi: 10.1097/ICL.0000000000000499. Review.

11.

Binding energies of benzene on coinage metal surfaces: Equal stability on different metals.

Maaß F, Jiang Y, Liu W, Tkatchenko A, Tegeder P.

J Chem Phys. 2018 Jun 7;148(21):214703. doi: 10.1063/1.5030094.

PMID:
29884059
12.

Quantum tunneling of thermal protons through pristine graphene.

Poltavsky I, Zheng L, Mortazavi M, Tkatchenko A.

J Chem Phys. 2018 May 28;148(20):204707. doi: 10.1063/1.5024317.

PMID:
29865849
13.

Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules.

Pronobis W, Tkatchenko A, Müller KR.

J Chem Theory Comput. 2018 Jun 12;14(6):2991-3003. doi: 10.1021/acs.jctc.8b00110. Epub 2018 May 31.

PMID:
29750522
14.

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional.

Manna AK, Refaely-Abramson S, Reilly AM, Tkatchenko A, Neaton JB, Kronik L.

J Chem Theory Comput. 2018 Jun 12;14(6):2919-2929. doi: 10.1021/acs.jctc.7b01058. Epub 2018 May 22.

PMID:
29727172
15.

Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.

Poltavsky I, DiStasio RA Jr, Tkatchenko A.

J Chem Phys. 2018 Mar 14;148(10):102325. doi: 10.1063/1.5006596.

PMID:
29544321
16.

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles.

Azuri I, Hirsch A, Reilly AM, Tkatchenko A, Kendler S, Hod O, Kronik L.

Beilstein J Org Chem. 2018 Feb 9;14:381-388. doi: 10.3762/bjoc.14.26. eCollection 2018.

17.

Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions.

Hermann J, Tkatchenko A.

J Chem Theory Comput. 2018 Mar 13;14(3):1361-1369. doi: 10.1021/acs.jctc.7b01172. Epub 2018 Feb 21.

PMID:
29447445
18.

Modeling Nonreactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111).

Li Z, Tkatchenko A, Franco I.

J Phys Chem Lett. 2018 Mar 1;9(5):1140-1145. doi: 10.1021/acs.jpclett.7b03389. Epub 2018 Feb 19.

PMID:
29439576
19.

Fast and accurate quantum Monte Carlo for molecular crystals.

Zen A, Brandenburg JG, Klimeš J, Tkatchenko A, Alfè D, Michaelides A.

Proc Natl Acad Sci U S A. 2018 Feb 20;115(8):1724-1729. doi: 10.1073/pnas.1715434115. Epub 2018 Feb 5.

20.

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding.

Mortazavi M, Brandenburg JG, Maurer RJ, Tkatchenko A.

J Phys Chem Lett. 2018 Jan 18;9(2):399-405. doi: 10.1021/acs.jpclett.7b03234. Epub 2018 Jan 10.

PMID:
29298075
21.

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111).

Yakutovich AV, Hoja J, Passerone D, Tkatchenko A, Pignedoli CA.

J Am Chem Soc. 2018 Jan 31;140(4):1401-1408. doi: 10.1021/jacs.7b10980. Epub 2018 Jan 19.

PMID:
29283567
22.

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

Shtukenberg AG, Zhu Q, Carter DJ, Vogt L, Hoja J, Schneider E, Song H, Pokroy B, Polishchuk I, Tkatchenko A, Oganov AR, Rohl AL, Tuckerman ME, Kahr B.

Chem Sci. 2017 Jul 1;8(7):4926-4940. doi: 10.1039/c7sc00168a. Epub 2017 May 15.

23.

Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal.

Folpini G, Reimann K, Woerner M, Elsaesser T, Hoja J, Tkatchenko A.

Phys Rev Lett. 2017 Sep 1;119(9):097404. doi: 10.1103/PhysRevLett.119.097404. Epub 2017 Sep 1.

PMID:
28949583
24.

Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts.

Liu W, Jiang Y, Dostert KH, O'Brien CP, Riedel W, Savara A, Schauermann S, Tkatchenko A.

Sci Adv. 2017 Jul 26;3(7):e1700939. doi: 10.1126/sciadv.1700939. eCollection 2017 Jul.

25.

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG, Zen A, Kresse G, Grüneis A, Tkatchenko A, Michaelides A.

J Chem Phys. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878.

PMID:
28764374
26.

Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions.

Venkataram PS, Hermann J, Tkatchenko A, Rodriguez AW.

Phys Rev Lett. 2017 Jun 30;118(26):266802. doi: 10.1103/PhysRevLett.118.266802. Epub 2017 Jun 29.

PMID:
28707905
27.

Long-Range Repulsion Between Spatially Confined van der Waals Dimers.

Sadhukhan M, Tkatchenko A.

Phys Rev Lett. 2017 May 26;118(21):210402. doi: 10.1103/PhysRevLett.118.210402. Epub 2017 May 25.

PMID:
28598658
28.

Machine learning of accurate energy-conserving molecular force fields.

Chmiela S, Tkatchenko A, Sauceda HE, Poltavsky I, Schütt KT, Müller KR.

Sci Adv. 2017 May 5;3(5):e1603015. doi: 10.1126/sciadv.1603015. eCollection 2017 May.

29.

Tuning the work function of stepped metal surfaces by adsorption of organic molecules.

Jiang Y, Li J, Su G, Ferri N, Liu W, Tkatchenko A.

J Phys Condens Matter. 2017 May 24;29(20):204001. doi: 10.1088/1361-648X/aa693e. Epub 2017 Mar 27.

PMID:
28345536
30.

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications.

Hermann J, DiStasio RA Jr, Tkatchenko A.

Chem Rev. 2017 Mar 22;117(6):4714-4758. doi: 10.1021/acs.chemrev.6b00446. Epub 2017 Mar 8. Review.

PMID:
28272886
31.

Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces.

Filimonov SN, Liu W, Tkatchenko A.

J Phys Chem Lett. 2017 Mar 16;8(6):1235-1240. doi: 10.1021/acs.jpclett.7b00071. Epub 2017 Mar 3.

PMID:
28229597
32.

Nanoscale π-π stacked molecules are bound by collective charge fluctuations.

Hermann J, Alfè D, Tkatchenko A.

Nat Commun. 2017 Feb 7;8:14052. doi: 10.1038/ncomms14052.

33.

Quantum-chemical insights from deep tensor neural networks.

Schütt KT, Arbabzadah F, Chmiela S, Müller KR, Tkatchenko A.

Nat Commun. 2017 Jan 9;8:13890. doi: 10.1038/ncomms13890.

34.

Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework.

Liu X, Hermann J, Tkatchenko A.

J Chem Phys. 2016 Dec 28;145(24):241101. doi: 10.1063/1.4972810.

PMID:
28010070
35.

Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold.

Karakalos S, Xu Y, Cheenicode Kabeer F, Chen W, Rodríguez-Reyes JC, Tkatchenko A, Kaxiras E, Madix RJ, Friend CM.

J Am Chem Soc. 2016 Nov 23;138(46):15243-15250. Epub 2016 Nov 11.

PMID:
27775885
36.

Large-Scale microRNA Expression Profiling Identifies Putative Retinal miRNA-mRNA Signaling Pathways Underlying Form-Deprivation Myopia in Mice.

Tkatchenko AV, Luo X, Tkatchenko TV, Vaz C, Tanavde VM, Maurer-Stroh S, Zauscher S, Gonzalez P, Young TL.

PLoS One. 2016 Sep 13;11(9):e0162541. doi: 10.1371/journal.pone.0162541. eCollection 2016.

37.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

38.

Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal.

Flores-Huerta AG, Tkatchenko A, Galván M.

J Phys Chem A. 2016 Jun 23;120(24):4223-30. doi: 10.1021/acs.jpca.6b03167. Epub 2016 Jun 8.

PMID:
27249178
39.

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111).

Maurer RJ, Liu W, Poltavsky I, Stecher T, Oberhofer H, Reuter K, Tkatchenko A.

Phys Rev Lett. 2016 Apr 8;116(14):146101. doi: 10.1103/PhysRevLett.116.146101. Epub 2016 Apr 8.

PMID:
27104719
40.

Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.

PMID:
27013736
41.

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.

Ambrosetti A, Ferri N, DiStasio RA Jr, Tkatchenko A.

Science. 2016 Mar 11;351(6278):1171-6. doi: 10.1126/science.aae0509.

42.

Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface.

Liu W, Schuler B, Xu Y, Moll N, Meyer G, Gross L, Tkatchenko A.

J Phys Chem Lett. 2016 Mar 17;7(6):1022-7. doi: 10.1021/acs.jpclett.6b00223. Epub 2016 Mar 7.

PMID:
26928143
43.

Modeling quantum nuclei with perturbed path integral molecular dynamics.

Poltavsky I, Tkatchenko A.

Chem Sci. 2016 Feb 1;7(2):1368-1372. doi: 10.1039/c5sc03443d. Epub 2015 Oct 30.

44.

Many-body dispersion effects in the binding of adsorbates on metal surfaces.

Maurer RJ, Ruiz VG, Tkatchenko A.

J Chem Phys. 2015 Sep 14;143(10):102808. doi: 10.1063/1.4922688.

PMID:
26374001
45.

Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces.

Camarillo-Cisneros J, Liu W, Tkatchenko A.

Phys Rev Lett. 2015 Aug 21;115(8):086101. Epub 2015 Aug 20.

PMID:
26340195
46.

APLP2 Regulates Refractive Error and Myopia Development in Mice and Humans.

Tkatchenko AV, Tkatchenko TV, Guggenheim JA, Verhoeven VJ, Hysi PG, Wojciechowski R, Singh PK, Kumar A, Thinakaran G; Consortium for Refractive Error and Myopia (CREAM), Williams C.

PLoS Genet. 2015 Aug 27;11(8):e1005432. doi: 10.1371/journal.pgen.1005432. eCollection 2015 Aug.

47.

Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters.

Marom N, Körzdörfer T, Ren X, Tkatchenko A, Chelikowsky JR.

J Phys Chem Lett. 2014 Jul 17;5(14):2395-401. doi: 10.1021/jz5008356. Epub 2014 Jun 25.

PMID:
26277805
48.

Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals.

Liu W, Maaß F, Willenbockel M, Bronner C, Schulze M, Soubatch S, Tautz FS, Tegeder P, Tkatchenko A.

Phys Rev Lett. 2015 Jul 17;115(3):036104. Epub 2015 Jul 17.

PMID:
26230807
49.

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space.

Hansen K, Biegler F, Ramakrishnan R, Pronobis W, von Lilienfeld OA, Müller KR, Tkatchenko A.

J Phys Chem Lett. 2015 Jun 18;6(12):2326-31.

50.

Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection-Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies.

Dostert KH, O'Brien CP, Riedel W, Savara A, Liu W, Oehzelt M, Tkatchenko A, Schauermann S.

J Phys Chem C Nanomater Interfaces. 2014 Dec 4;118(48):27833-27842. Epub 2014 Nov 21.

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