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Items: 1 to 50 of 156

1.

Coherent Real-Space Charge Transport Across a Donor-Acceptor Interface Mediated by Vibronic Couplings.

Xu Z, Zhou Y, Groß L, De Sio A, Yam CY, Lienau C, Frauenheim T, Chen G.

Nano Lett. 2019 Nov 13. doi: 10.1021/acs.nanolett.9b03194. [Epub ahead of print]

PMID:
31698905
2.

Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters.

Douglas-Gallardo OA, Berdakin M, Frauenheim T, Sánchez CG.

Nanoscale. 2019 Apr 25;11(17):8604-8615. doi: 10.1039/c9nr01352k.

PMID:
30994677
3.

Simulation of Impulsive Vibrational Spectroscopy.

Hernández FJ, Bonafé FP, Aradi B, Frauenheim T, Sánchez CG.

J Phys Chem A. 2019 Mar 14;123(10):2065-2072. doi: 10.1021/acs.jpca.9b00307. Epub 2019 Feb 28.

PMID:
30767532
4.

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy.

Bonafé FP, Hernández FJ, Aradi B, Frauenheim T, Sánchez CG.

J Phys Chem Lett. 2018 Aug 2;9(15):4355-4359. doi: 10.1021/acs.jpclett.8b01659. Epub 2018 Jul 20.

PMID:
30024765
5.

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements.

Huran AW, Steigemann C, Frauenheim T, Aradi B, Marques MAL.

J Chem Theory Comput. 2018 Jun 12;14(6):2947-2954. doi: 10.1021/acs.jctc.7b01269. Epub 2018 May 17.

PMID:
29733592
6.

Operational Markov Condition for Quantum Processes.

Pollock FA, Rodríguez-Rosario C, Frauenheim T, Paternostro M, Modi K.

Phys Rev Lett. 2018 Jan 26;120(4):040405. doi: 10.1103/PhysRevLett.120.040405.

PMID:
29437441
7.

Predicting Two-Dimensional C3B/C3N van der Waals p-n Heterojunction with Strong Interlayer Electron Coupling and Enhanced Photocurrent.

Zhang C, Jiao Y, He T, Bottle S, Frauenheim T, Du A.

J Phys Chem Lett. 2018 Feb 15;9(4):858-862. doi: 10.1021/acs.jpclett.7b03449. Epub 2018 Feb 7.

PMID:
29406724
8.

Optically and Electrically Controllable Adatom Spin-orbital Dynamics in Transition Metal Dichalcogenides.

Shao B, Schüler M, Schönhoff G, Frauenheim T, Czycholl G, Wehling TO.

Nano Lett. 2017 Nov 8;17(11):6721-6726. doi: 10.1021/acs.nanolett.7b02785. Epub 2017 Oct 10.

PMID:
28978200
9.

Plasmon-driven sub-picosecond breathing of metal nanoparticles.

Bonafé FP, Aradi B, Guan M, Douglas-Gallardo OA, Lian C, Meng S, Frauenheim T, Sánchez CG.

Nanoscale. 2017 Aug 31;9(34):12391-12397. doi: 10.1039/c7nr04536k.

PMID:
28829098
10.

Application of the Lany-Zunger polaron correction for calculating surface charge trapping.

Farzalipour Tabriz M, Aradi B, Frauenheim T, Deák P.

J Phys Condens Matter. 2017 Oct 4;29(39):394001. doi: 10.1088/1361-648X/aa7ebd. Epub 2017 Jul 10.

PMID:
28691921
11.

Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.

Yang Y, Dominguez A, Zhang D, Lutsker V, Niehaus TA, Frauenheim T, Yang W.

J Chem Phys. 2017 Mar 28;146(12):124104. doi: 10.1063/1.4977928.

PMID:
28388105
12.

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method.

Kranz JJ, Elstner M, Aradi B, Frauenheim T, Lutsker V, Garcia AD, Niehaus TA.

J Chem Theory Comput. 2017 Apr 11;13(4):1737-1747. doi: 10.1021/acs.jctc.6b01243. Epub 2017 Mar 21.

PMID:
28272887
13.

Atomistic Analysis of Room Temperature Quantum Coherence in Two-Dimensional CdSe Nanostructures.

Pal S, Nijjar P, Frauenheim T, Prezhdo OV.

Nano Lett. 2017 Apr 12;17(4):2389-2396. doi: 10.1021/acs.nanolett.6b05368. Epub 2017 Mar 2.

PMID:
28234486
14.

Two-dimensional hydrogenated molybdenum and tungsten dinitrides MN2H2 (M = Mo, W) as novel quantum spin hall insulators with high stability.

Liu PF, Zhou L, Frauenheim T, Wu LM.

Nanoscale. 2017 Jan 19;9(3):1007-1013. doi: 10.1039/c6nr08923b.

PMID:
28009919
15.

A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility.

Liu PF, Zhou L, Frauenheim T, Wu LM.

Phys Chem Chem Phys. 2016 Nov 9;18(44):30379-30384.

PMID:
27785496
16.

Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies.

Cui Q, Hernandez R, Mason SE, Frauenheim T, Pedersen JA, Geiger F.

J Phys Chem B. 2016 Aug 4;120(30):7297-306. doi: 10.1021/acs.jpcb.6b03976. Epub 2016 Jul 13.

PMID:
27388532
17.

Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes.

Wang R, Zhang Y, Bi F, Frauenheim T, Chen G, Yam C.

Nanoscale. 2016 Jul 21;8(27):13168-73. doi: 10.1039/c6nr02356h. Epub 2016 Jun 1.

PMID:
27249329
18.

Novel Excitonic Solar Cells in Phosphorene-TiO2 Heterostructures with Extraordinary Charge Separation Efficiency.

Zhou L, Zhang J, Zhuo Z, Kou L, Ma W, Shao B, Du A, Meng S, Frauenheim T.

J Phys Chem Lett. 2016 May 19;7(10):1880-7. doi: 10.1021/acs.jpclett.6b00475. Epub 2016 May 6.

PMID:
27141996
19.

Coexistence of Three Ferroic Orders in the Multiferroic Compound [(CH3 )4 N][Mn(N3 )3 ] with Perovskite-Like Structure.

Gómez-Aguirre LC, Pato-Doldán B, Stroppa A, Yang LM, Frauenheim T, Mira J, Yáñez-Vilar S, Artiaga R, Castro-García S, Sánchez-Andújar M, Señarís-Rodríguez MA.

Chemistry. 2016 Jun 1;22(23):7863-70. doi: 10.1002/chem.201503445. Epub 2016 Apr 13.

PMID:
27072487
20.

SiC7 siligraphene: a novel donor material with extraordinary sunlight absorption.

Dong H, Zhou L, Frauenheim T, Hou T, Lee ST, Li Y.

Nanoscale. 2016 Apr 7;8(13):6994-9. doi: 10.1039/c6nr00046k.

PMID:
26980670
21.

Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID.

Pal S, Trivedi DJ, Akimov AV, Aradi B, Frauenheim T, Prezhdo OV.

J Chem Theory Comput. 2016 Apr 12;12(4):1436-48. doi: 10.1021/acs.jctc.5b01231. Epub 2016 Mar 21.

PMID:
26954907
22.

New quantum spin Hall insulator in two-dimensional MoS2 with periodically distributed pores.

Liu PF, Zhou L, Frauenheim T, Wu LM.

Nanoscale. 2016 Mar 7;8(9):4915-21. doi: 10.1039/c5nr08842a.

PMID:
26877231
23.

Driven Liouville von Neumann Equation in Lindblad Form.

Hod O, Rodríguez-Rosario CA, Zelovich T, Frauenheim T.

J Phys Chem A. 2016 May 19;120(19):3278-85. doi: 10.1021/acs.jpca.5b12212. Epub 2016 Feb 16.

PMID:
26807992
24.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Aradi B, Niklasson AM, Frauenheim T.

J Chem Theory Comput. 2015 Jul 14;11(7):3357-63. doi: 10.1021/acs.jctc.5b00324.

PMID:
26575769
25.

New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps.

Zhou L, Kou L, Sun Y, Felser C, Hu F, Shan G, Smith SC, Yan B, Frauenheim T.

Nano Lett. 2015 Dec 9;15(12):7867-72. doi: 10.1021/acs.nanolett.5b02617. Epub 2015 Nov 4.

PMID:
26524118
26.

Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals.

Yang LM, Popov IA, Frauenheim T, Boldyrev AI, Heine T, Bačić V, Ganz E.

Phys Chem Chem Phys. 2015 Oct 21;17(39):26043-8. doi: 10.1039/c5cp04893a. Epub 2015 Sep 17.

PMID:
26377165
27.

Glitter in a 2D monolayer.

Yang LM, Dornfeld M, Frauenheim T, Ganz E.

Phys Chem Chem Phys. 2015 Oct 21;17(39):26036-42. doi: 10.1039/c5cp04222d.

PMID:
26376707
28.

Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents.

Zhang XY, Huang JD, Yu JJ, Li P, Zhang WP, Frauenheim T.

Phys Chem Chem Phys. 2015 Oct 14;17(38):25463-70. doi: 10.1039/c5cp01868d.

PMID:
26365519
29.

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.

Fihey A, Hettich C, Touzeau J, Maurel F, Perrier A, Köhler C, Aradi B, Frauenheim T.

J Comput Chem. 2015 Oct 15;36(27):2075-87. doi: 10.1002/jcc.24046. Epub 2015 Aug 17.

PMID:
26280464
30.

Formation of Helices in Graphene Nanoribbons under Torsion.

Nikiforov I, Hourahine B, Frauenheim T, Dumitrică T.

J Phys Chem Lett. 2014 Dec 4;5(23):4083-7. doi: 10.1021/jz501837r. Epub 2014 Nov 14.

31.

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response.

Kou L, Frauenheim T, Chen C.

J Phys Chem Lett. 2014 Aug 7;5(15):2675-81. doi: 10.1021/jz501188k. Epub 2014 Jul 24.

PMID:
26277962
32.

Versatile Single-Layer Sodium Phosphidostannate(II): Strain-Tunable Electronic Structure, Excellent Mechanical Flexibility, and an Ideal Gap for Photovoltaics.

Jiao Y, Ma F, Gao G, Bell J, Frauenheim T, Du A.

J Phys Chem Lett. 2015 Jul 16;6(14):2682-7. doi: 10.1021/acs.jpclett.5b01136. Epub 2015 Jun 26.

PMID:
26266848
33.

The new dimension of silver.

Yang LM, Frauenheim T, Ganz E.

Phys Chem Chem Phys. 2015 Aug 14;17(30):19695-9. doi: 10.1039/c5cp03465e. Epub 2015 Jul 13.

PMID:
26166376
34.

Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared.

Yang LM, Dornfeld M, Hui PM, Frauenheim T, Ganz E.

J Chem Phys. 2015 Jun 28;142(24):244706. doi: 10.1063/1.4923081.

PMID:
26133448
35.

Post-anti-van't Hoff-Le Bel motif in atomically thin germanium-copper alloy film.

Yang LM, Popov IA, Boldyrev AI, Heine T, Frauenheim T, Ganz E.

Phys Chem Chem Phys. 2015 Jul 21;17(27):17545-51. doi: 10.1039/c5cp02827b. Epub 2015 Jun 15.

PMID:
26074127
36.

Accurate hydrogen bond energies within the density functional tight binding method.

Domínguez A, Niehaus TA, Frauenheim T.

J Phys Chem A. 2015 Apr 9;119(14):3535-44. doi: 10.1021/acs.jpca.5b01732. Epub 2015 Mar 31.

PMID:
25763597
37.

Controllable magnetic correlation between two impurities by spin-orbit coupling in graphene.

Hu FM, Kou L, Frauenheim T.

Sci Rep. 2015 Mar 10;5:8943. doi: 10.1038/srep08943.

38.

Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding.

Yang LM, Bačić V, Popov IA, Boldyrev AI, Heine T, Frauenheim T, Ganz E.

J Am Chem Soc. 2015 Feb 25;137(7):2757-62. doi: 10.1021/ja513209c. Epub 2015 Feb 13.

PMID:
25643071
39.

Robust two-dimensional topological insulators in methyl-functionalized bismuth, antimony, and lead bilayer films.

Ma Y, Dai Y, Kou L, Frauenheim T, Heine T.

Nano Lett. 2015 Feb 11;15(2):1083-9. doi: 10.1021/nl504037u. Epub 2015 Jan 7.

PMID:
25559879
40.

Phthalocyanine adsorption to graphene on Ir(111): evidence for decoupling from vibrational spectroscopy.

Endlich M, Gozdzik S, Néel N, da Rosa AL, Frauenheim T, Wehling TO, Kröger J.

J Chem Phys. 2014 Nov 14;141(18):184308. doi: 10.1063/1.4901283.

PMID:
25399148
41.

Robust 2D topological insulators in van der Waals heterostructures.

Kou L, Wu SC, Felser C, Frauenheim T, Chen C, Yan B.

ACS Nano. 2014 Oct 28;8(10):10448-54. doi: 10.1021/nn503789v. Epub 2014 Sep 18.

PMID:
25226453
42.

Oxygen vacancy diffusion in bare ZnO nanowires.

Deng B, Luisa da Rosa A, Frauenheim T, Xiao JP, Shi XQ, Zhang RQ, Van Hove MA.

Nanoscale. 2014 Oct 21;6(20):11882-6. doi: 10.1039/c4nr03582h. Epub 2014 Aug 29.

PMID:
25171601
43.

Proper surface termination for luminescent near-surface NV centers in diamond.

Kaviani M, Deák P, Aradi B, Frauenheim T, Chou JP, Gali A.

Nano Lett. 2014 Aug 13;14(8):4772-7. doi: 10.1021/nl501927y. Epub 2014 Jul 25.

PMID:
25054621
44.

Intense intrashell luminescence of Eu-doped single ZnO nanowires at room temperature by implantation created Eu-Oi complexes.

Geburt S, Lorke M, da Rosa AL, Frauenheim T, Röder R, Voss T, Kaiser U, Heimbrodt W, Ronning C.

Nano Lett. 2014 Aug 13;14(8):4523-8. doi: 10.1021/nl5015553. Epub 2014 Jul 2.

PMID:
24972185
45.

Molecular dynamics simulations of the amino acid-ZnO (10-10) interface: a comparison between density functional theory and density functional tight binding results.

grosse Holthaus S, Köppen S, Frauenheim T, Ciacchi LC.

J Chem Phys. 2014 Jun 21;140(23):234707. doi: 10.1063/1.4882280.

PMID:
24952560
46.

Opening a band gap without breaking lattice symmetry: a new route toward robust graphene-based nanoelectronics.

Kou L, Hu F, Yan B, Frauenheim T, Chen C.

Nanoscale. 2014 Jul 7;6(13):7474-9. doi: 10.1039/c4nr01102c.

PMID:
24881864
47.

The atomic structure of ternary amorphous TixSi1-xO2 hybrid oxides.

Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG.

J Phys Condens Matter. 2014 Jun 25;26(25):253201. doi: 10.1088/0953-8984/26/25/253201. Epub 2014 May 22.

PMID:
24848713
48.

Strain engineering of selective chemical adsorption on monolayer MoS2.

Kou L, Du A, Chen C, Frauenheim T.

Nanoscale. 2014 May 21;6(10):5156-61. doi: 10.1039/c3nr06670c.

PMID:
24681639
49.

Stabilization mechanism of ZnO nanoparticles by Fe doping.

Xiao J, Kuc A, Frauenheim T, Heine T.

Phys Rev Lett. 2014 Mar 14;112(10):106102. Epub 2014 Mar 10.

PMID:
24679309
50.

The role of water co-adsorption on the modification of ZnO nanowires using acetic acid.

Domínguez A, grosse Holthaus S, Köppen S, Frauenheim T, da Rosa AL.

Phys Chem Chem Phys. 2014 May 14;16(18):8509-14. doi: 10.1039/c4cp00667d.

PMID:
24668002

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