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Items: 1 to 50 of 130

1.

Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen Solids.

Cui TT, Li JC, Gao W, Hermann J, Tkatchenko A, Jiang Q.

J Phys Chem Lett. 2020 Feb 10:1521-1527. doi: 10.1021/acs.jpclett.9b03716. [Epub ahead of print]

PMID:
32031376
2.

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI).

Poltavsky I, Kapil V, Ceriotti M, Kim KS, Tkatchenko A.

J Chem Theory Comput. 2020 Feb 11;16(2):1128-1135. doi: 10.1021/acs.jctc.9b00881. Epub 2020 Jan 22.

PMID:
31913625
3.

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions.

Stöhr M, Tkatchenko A.

Sci Adv. 2019 Dec 13;5(12):eaax0024. doi: 10.1126/sciadv.aax0024. eCollection 2019 Dec.

4.

Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects.

Ouyang W, Azuri I, Mandelli D, Tkatchenko A, Kronik L, Urbakh M, Hod O.

J Chem Theory Comput. 2020 Jan 14;16(1):666-676. doi: 10.1021/acs.jctc.9b00908. Epub 2019 Dec 26.

PMID:
31815463
5.

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions.

Schütt KT, Gastegger M, Tkatchenko A, Müller KR, Maurer RJ.

Nat Commun. 2019 Nov 15;10(1):5024. doi: 10.1038/s41467-019-12875-2.

6.

Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature.

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

Sci Adv. 2019 Nov 1;5(11):eaaw0456. doi: 10.1126/sciadv.aaw0456. eCollection 2019 Nov.

7.

Pharmacogenomic Approach to Antimyopia Drug Development: Pathways Lead the Way.

Tkatchenko TV, Tkatchenko AV.

Trends Pharmacol Sci. 2019 Nov;40(11):833-852. doi: 10.1016/j.tips.2019.09.009. Epub 2019 Oct 30. Review.

PMID:
31676152
8.

Analysis of genetic networks regulating refractive eye development in collaborative cross progenitor strain mice reveals new genes and pathways underlying human myopia.

Tkatchenko TV, Shah RL, Nagasaki T, Tkatchenko AV.

BMC Med Genomics. 2019 Jul 30;12(1):113. doi: 10.1186/s12920-019-0560-1.

9.

Theory and practice of modeling van der Waals interactions in electronic-structure calculations.

Stöhr M, Van Voorhis T, Tkatchenko A.

Chem Soc Rev. 2019 Jul 29;48(15):4118-4154. doi: 10.1039/c9cs00060g. Review.

PMID:
31190037
10.

Quantitative imaging of electric surface potentials with single-atom sensitivity.

Wagner C, Green MFB, Maiworm M, Leinen P, Esat T, Ferri N, Friedrich N, Findeisen R, Tkatchenko A, Temirov R, Tautz FS.

Nat Mater. 2019 Aug;18(8):853-859. doi: 10.1038/s41563-019-0382-8. Epub 2019 Jun 10.

11.

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces.

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

J Chem Phys. 2019 Mar 21;150(11):114102. doi: 10.1063/1.5078687.

PMID:
30901990
12.

Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields.

Wineman-Fisher V, Al-Hamdani Y, Addou I, Tkatchenko A, Varma S.

J Chem Theory Comput. 2019 Apr 9;15(4):2444-2453. doi: 10.1021/acs.jctc.8b01198. Epub 2019 Mar 13.

PMID:
30830778
13.

IMI - Report on Experimental Models of Emmetropization and Myopia.

Troilo D, Smith EL 3rd, Nickla DL, Ashby R, Tkatchenko AV, Ostrin LA, Gawne TJ, Pardue MT, Summers JA, Kee CS, Schroedl F, Wahl S, Jones L.

Invest Ophthalmol Vis Sci. 2019 Feb 28;60(3):M31-M88. doi: 10.1167/iovs.18-25967. Review. No abstract available.

14.

Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects.

Maass F, Ajdari M, Kabeer FC, Vogtland M, Tkatchenko A, Tegeder P.

J Phys Chem Lett. 2019 Mar 7;10(5):1000-1004. doi: 10.1021/acs.jpclett.9b00265. Epub 2019 Feb 19.

PMID:
30768273
15.

Reliable and practical computational description of molecular crystal polymorphs.

Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA Jr, Tkatchenko A.

Sci Adv. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338. eCollection 2019 Jan.

16.

Understanding non-covalent interactions in larger molecular complexes from first principles.

Al-Hamdani YS, Tkatchenko A.

J Chem Phys. 2019 Jan 7;150(1):010901. doi: 10.1063/1.5075487.

17.

Stability of functionalized platform molecules on Au(111).

Jasper-Tönnies T, Poltavsky I, Ulrich S, Moje T, Tkatchenko A, Herges R, Berndt R.

J Chem Phys. 2018 Dec 28;149(24):244705. doi: 10.1063/1.5059344.

PMID:
30599747
18.

SchNetPack: A Deep Learning Toolbox For Atomistic Systems.

Schütt KT, Kessel P, Gastegger M, Nicoli KA, Tkatchenko A, Müller KR.

J Chem Theory Comput. 2019 Jan 8;15(1):448-455. doi: 10.1021/acs.jctc.8b00908. Epub 2018 Dec 10.

PMID:
30481453
19.

Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius.

Fedorov DV, Sadhukhan M, Stöhr M, Tkatchenko A.

Phys Rev Lett. 2018 Nov 2;121(18):183401. doi: 10.1103/PhysRevLett.121.183401.

PMID:
30444421
20.

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
21.

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.

22.

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.

23.

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
24.

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.

25.

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
26.

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
27.

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
28.

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
29.

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.

30.

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
31.

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
32.

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
33.

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
34.

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
35.

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.

36.

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
37.

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
38.

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.

39.

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
40.

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
41.

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.

42.

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
43.

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.

44.

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
45.

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
46.

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
47.

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.

48.

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
49.

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
50.

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

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