Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 50 of 94

1.

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

Hermann J, Tkatchenko A.

J Chem Theory Comput. 2018 Feb 21. doi: 10.1021/acs.jctc.7b01172. [Epub ahead of print]

PMID:
29447445
2.

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 Feb 19:1140-1145. doi: 10.1021/acs.jpclett.7b03389. [Epub ahead of print]

PMID:
29439576
3.

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.

4.

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
5.

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
6.

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.

7.

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
8.

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.

9.

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
10.

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
11.

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
12.

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.

13.

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
14.

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
15.

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
16.

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.

17.

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.

18.

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
19.

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
20.

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.

21.

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.

22.

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
23.

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
24.

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
25.

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.

26.

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
27.

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
28.

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
29.

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.

30.

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
31.

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
32.

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.

33.

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.

34.

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.

Reilly AM, Tkatchenko A.

Chem Sci. 2015 Jun 1;6(6):3289-3301. doi: 10.1039/c5sc00410a. Epub 2015 Mar 30.

35.

Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional.

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

Phys Rev Lett. 2015 May 1;114(17):176802. Epub 2015 Apr 27.

PMID:
25978248
36.
37.

Non-additivity of molecule-surface van der Waals potentials from force measurements.

Wagner C, Fournier N, Ruiz VG, Li C, Müllen K, Rohlfing M, Tkatchenko A, Temirov R, Tautz FS.

Nat Commun. 2014 Nov 26;5:5568. doi: 10.1038/ncomms6568.

38.

Van der Waals interactions determine selectivity in catalysis by metallic gold.

Rodriguez-Reyes JC, Siler CG, Liu W, Tkatchenko A, Friend CM, Madix RJ.

J Am Chem Soc. 2014 Sep 24;136(38):13333-40. doi: 10.1021/ja506447y. Epub 2014 Sep 16.

PMID:
25170677
39.

Adsorption geometry determination of single molecules by atomic force microscopy.

Schuler B, Liu W, Tkatchenko A, Moll N, Meyer G, Mistry A, Fox D, Gross L.

Phys Rev Lett. 2013 Sep 6;111(10):106103. Epub 2013 Sep 5.

PMID:
25166684
40.

Role of dispersion interactions in the polymorphism and entropic stabilization of the aspirin crystal.

Reilly AM, Tkatchenko A.

Phys Rev Lett. 2014 Aug 1;113(5):055701. Epub 2014 Jul 30.

PMID:
25126928
41.

Modeling adsorption and reactions of organic molecules at metal surfaces.

Liu W, Tkatchenko A, Scheffler M.

Acc Chem Res. 2014 Nov 18;47(11):3369-77. doi: 10.1021/ar500118y. Epub 2014 Jun 10.

42.

Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond.

Kronik L, Tkatchenko A.

Acc Chem Res. 2014 Nov 18;47(11):3208-16. doi: 10.1021/ar500144s. Epub 2014 Jun 5.

PMID:
24901508
43.

Long-range correlation energy calculated from coupled atomic response functions.

Ambrosetti A, Reilly AM, DiStasio RA Jr, Tkatchenko A.

J Chem Phys. 2014 May 14;140(18):18A508. doi: 10.1063/1.4865104.

PMID:
24832316
44.

Many-body van der Waals interactions in molecules and condensed matter.

DiStasio RA Jr, Gobre VV, Tkatchenko A.

J Phys Condens Matter. 2014 May 28;26(21):213202. doi: 10.1088/0953-8984/26/21/213202. Epub 2014 May 8. Review.

PMID:
24805055
45.

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.

Ambrosetti A, Alfè D, DiStasio RA Jr, Tkatchenko A.

J Phys Chem Lett. 2014 Mar 6;5(5):849-55. doi: 10.1021/jz402663k. Epub 2014 Feb 17.

PMID:
26274077
46.

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.

Carrasco J, Liu W, Michaelides A, Tkatchenko A.

J Chem Phys. 2014 Feb 28;140(8):084704. doi: 10.1063/1.4866175.

PMID:
24588188
47.

Variational analysis of the mouse and rat eye optical parameters.

Bawa G, Tkatchenko TV, Avrutsky I, Tkatchenko AV.

Biomed Opt Express. 2013 Oct 23;4(11):2585-95. doi: 10.1364/BOE.4.002585. eCollection 2013.

48.

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M.

J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481.

PMID:
24160528
49.

Molecular switches from benzene derivatives adsorbed on metal surfaces.

Liu W, Filimonov SN, Carrasco J, Tkatchenko A.

Nat Commun. 2013;4:2569. doi: 10.1038/ncomms3569.

50.

Scaling laws for van der Waals interactions in nanostructured materials.

Gobre VV, Tkatchenko A.

Nat Commun. 2013;4:2341. doi: 10.1038/ncomms3341.

Supplemental Content

Loading ...
Support Center