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Items: 1 to 50 of 171

1.

Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl Functionalized Carbon Nanotubes.

Gifford BJ, Saha A, Weight BM, He X, Ao G, Zheng M, Htoon H, Kilina S, Doorn SK, Tretiak S.

Nano Lett. 2019 Nov 4. doi: 10.1021/acs.nanolett.9b02926. [Epub ahead of print]

PMID:
31682455
2.

Tuning Electronic Structure in Layered Hybrid Perovskites with Organic Spacer Substitution.

Leveillee J, Katan C, Even J, Ghosh D, Nie W, Mohite AD, Tretiak S, Schleife A, Neukirch AJ.

Nano Lett. 2019 Nov 8. doi: 10.1021/acs.nanolett.9b03427. [Epub ahead of print]

PMID:
31675242
3.

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions.

Zhang Y, Nelson T, Tretiak S.

J Chem Phys. 2019 Oct 21;151(15):154109. doi: 10.1063/1.5116550.

PMID:
31640366
4.

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics.

Ghosh D, Acharya D, Zhou L, Nie W, Prezhdo OV, Tretiak S, Neukirch AJ.

J Phys Chem Lett. 2019 Aug 16:5000-5007. doi: 10.1021/acs.jpclett.9b02020. [Epub ahead of print]

PMID:
31407911
5.

Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling.

Phan H, Kelly TJ, Zhugayevych A, Bazan GC, Nguyen TQ, Jarvis EA, Tretiak S.

J Phys Chem Lett. 2019 Aug 15;10(16):4632-4638. doi: 10.1021/acs.jpclett.9b01572. Epub 2019 Aug 1.

PMID:
31291110
6.

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

Smith JS, Nebgen BT, Zubatyuk R, Lubbers N, Devereux C, Barros K, Tretiak S, Isayev O, Roitberg AE.

Nat Commun. 2019 Jul 1;10(1):2903. doi: 10.1038/s41467-019-10827-4.

7.

Cation Alloying Delocalizes Polarons in Lead Halide Perovskites.

Zhou L, Katan C, Nie W, Tsai H, Pedesseau L, Crochet JJ, Even J, Mohite AD, Tretiak S, Neukirch AJ.

J Phys Chem Lett. 2019 Jul 5;10(13):3516-3524. doi: 10.1021/acs.jpclett.9b01077. Epub 2019 Jun 12.

PMID:
31188606
8.

Ground-State Geometry and Vibrations of Polyphenylenevinylene Oligomers.

Tukachev NV, Maslennikov DR, Sosorev AY, Tretiak S, Zhugayevych A.

J Phys Chem Lett. 2019 Jun 20;10(12):3232-3239. doi: 10.1021/acs.jpclett.9b01200. Epub 2019 May 31.

PMID:
31141372
9.

Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system.

Sifain AE, Wang L, Tretiak S, Prezhdo OV.

J Chem Phys. 2019 May 21;150(19):194104. doi: 10.1063/1.5092999.

PMID:
31117794
10.

Intrinsic limits of defect-state photoluminescence dynamics in functionalized carbon nanotubes.

He X, Sun L, Gifford BJ, Tretiak S, Piryatinski A, Li X, Htoon H, Doorn SK.

Nanoscale. 2019 May 9;11(18):9125-9132. doi: 10.1039/c9nr02175b.

PMID:
31032824
11.

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks.

Freixas VM, Ondarse-Alvarez D, Tretiak S, Makhov DV, Shalashilin DV, Fernandez-Alberti S.

J Chem Phys. 2019 Mar 28;150(12):124301. doi: 10.1063/1.5086680.

PMID:
30927877
12.

Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites.

Neukirch AJ, Abate II, Zhou L, Nie W, Tsai H, Pedesseau L, Even J, Crochet JJ, Mohite AD, Katan C, Tretiak S.

J Phys Chem Lett. 2018 Dec 20;9(24):7130-7136. doi: 10.1021/acs.jpclett.8b03343. Epub 2018 Dec 12.

PMID:
30523689
13.

Let Digons be Bygones: The Fate of Excitons in Curved π-Systems.

Ondarse-Alvarez D, Nelson T, Lupton JM, Tretiak S, Fernandez-Alberti S.

J Phys Chem Lett. 2018 Dec 20;9(24):7123-7129. doi: 10.1021/acs.jpclett.8b03160. Epub 2018 Dec 11.

PMID:
30508376
14.

Interlayer-Decoupled Sc-Based Mxene with High Carrier Mobility and Strong Light-Harvesting Ability.

Zhou L, Zhang Y, Zhuo Z, Neukirch AJ, Tretiak S.

J Phys Chem Lett. 2018 Dec 6;9(23):6915-6920. doi: 10.1021/acs.jpclett.8b03077. Epub 2018 Nov 28.

PMID:
30472850
15.

Energy transfer and spatial scrambling of an exciton in a conjugated dendrimer.

Ondarse-Alvarez D, Oldani N, Roitberg AE, Kleiman V, Tretiak S, Fernandez-Alberti S.

Phys Chem Chem Phys. 2018 Dec 5;20(47):29648-29660. doi: 10.1039/c8cp05852k.

PMID:
30465570
16.

NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline.

Sifain AE, Gifford BJ, Gao DW, Lystrom L, Nelson TR, Tretiak S.

J Phys Chem A. 2018 Dec 13;122(49):9403-9411. doi: 10.1021/acs.jpca.8b09103. Epub 2018 Dec 4.

PMID:
30388012
17.

Narrow-band single-photon emission through selective aryl functionalization of zigzag carbon nanotubes.

Saha A, Gifford BJ, He X, Ao G, Zheng M, Kataura H, Htoon H, Kilina S, Tretiak S, Doorn SK.

Nat Chem. 2018 Nov;10(11):1089-1095. doi: 10.1038/s41557-018-0126-4. Epub 2018 Sep 3.

PMID:
30177779
18.

Concept of Lattice Mismatch and Emergence of Surface States in Two-dimensional Hybrid Perovskite Quantum Wells.

Kepenekian M, Traore B, Blancon JC, Pedesseau L, Tsai H, Nie W, Stoumpos CC, Kanatzidis MG, Even J, Mohite AD, Tretiak S, Katan C.

Nano Lett. 2018 Sep 12;18(9):5603-5609. doi: 10.1021/acs.nanolett.8b02078. Epub 2018 Aug 14.

19.

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.

Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S.

J Chem Theory Comput. 2018 Sep 11;14(9):4687-4698. doi: 10.1021/acs.jctc.8b00524. Epub 2018 Aug 17.

PMID:
30064217
20.

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S.

J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27.

PMID:
30039707
21.

Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions.

Zhang Y, Nelson T, Tretiak S, Guo H, Schatz GC.

ACS Nano. 2018 Aug 28;12(8):8415-8422. doi: 10.1021/acsnano.8b03830. Epub 2018 Jul 18.

PMID:
30001116
22.

Solvent- and Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube sp3 Defect States.

He X, Velizhanin KA, Bullard G, Bai Y, Olivier JH, Hartmann NF, Gifford BJ, Kilina S, Tretiak S, Htoon H, Therien MJ, Doorn SK.

ACS Nano. 2018 Aug 28;12(8):8060-8070. doi: 10.1021/acsnano.8b02909. Epub 2018 Jul 17.

PMID:
29995379
23.

Site-Specific Photodecomposition in Conjugated Energetic Materials.

Lystrom L, Zhang Y, Tretiak S, Nelson T.

J Phys Chem A. 2018 Jul 26;122(29):6055-6061. doi: 10.1021/acs.jpca.8b04381. Epub 2018 Jul 13.

PMID:
29957946
24.

Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite.

Park M, Neukirch AJ, Reyes-Lillo SE, Lai M, Ellis SR, Dietze D, Neaton JB, Yang P, Tretiak S, Mathies RA.

Nat Commun. 2018 Jun 28;9(1):2525. doi: 10.1038/s41467-018-04946-7.

25.

An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules.

Freixas VM, Fernandez-Alberti S, Makhov DV, Tretiak S, Shalashilin D.

Phys Chem Chem Phys. 2018 Jul 4;20(26):17762-17772. doi: 10.1039/c8cp02321b.

26.

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics.

Nelson TR, Ondarse-Alvarez D, Oldani N, Rodriguez-Hernandez B, Alfonso-Hernandez L, Galindo JF, Kleiman VD, Fernandez-Alberti S, Roitberg AE, Tretiak S.

Nat Commun. 2018 Jun 13;9(1):2316. doi: 10.1038/s41467-018-04694-8.

27.

Scaling law for excitons in 2D perovskite quantum wells.

Blancon JC, Stier AV, Tsai H, Nie W, Stoumpos CC, Traoré B, Pedesseau L, Kepenekian M, Katsutani F, Noe GT, Kono J, Tretiak S, Crooker SA, Katan C, Kanatzidis MG, Crochet JJ, Even J, Mohite AD.

Nat Commun. 2018 Jun 8;9(1):2254. doi: 10.1038/s41467-018-04659-x.

28.

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software.

Sifain AE, Bjorgaard JA, Nelson TR, Nebgen BT, White AJ, Gifford BJ, Gao DW, Prezhdo OV, Fernandez-Alberti S, Roitberg AE, Tretiak S.

J Chem Theory Comput. 2018 Aug 14;14(8):3955-3966. doi: 10.1021/acs.jctc.8b00103. Epub 2018 Jul 13.

PMID:
29874465
29.

Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes.

Gifford BJ, Sifain AE, Htoon H, Doorn SK, Kilina S, Tretiak S.

J Phys Chem Lett. 2018 May 17;9(10):2460-2468. doi: 10.1021/acs.jpclett.8b00653. Epub 2018 Apr 26.

PMID:
29678108
30.

Light-induced lattice expansion leads to high-efficiency perovskite solar cells.

Tsai H, Asadpour R, Blancon JC, Stoumpos CC, Durand O, Strzalka JW, Chen B, Verduzco R, Ajayan PM, Tretiak S, Even J, Alam MA, Kanatzidis MG, Nie W, Mohite AD.

Science. 2018 Apr 6;360(6384):67-70. doi: 10.1126/science.aap8671.

PMID:
29622649
31.

Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene.

Zhang J, Zhang J, Zhou L, Cheng C, Lian C, Liu J, Tretiak S, Lischner J, Giustino F, Meng S.

Angew Chem Int Ed Engl. 2018 Apr 16;57(17):4585-4589. doi: 10.1002/anie.201800087. Epub 2018 Mar 14.

PMID:
29485742
32.

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment.

Traore B, Pedesseau L, Assam L, Che X, Blancon JC, Tsai H, Nie W, Stoumpos CC, Kanatzidis MG, Tretiak S, Mohite AD, Even J, Kepenekian M, Katan C.

ACS Nano. 2018 Apr 24;12(4):3321-3332. doi: 10.1021/acsnano.7b08202. Epub 2018 Mar 5.

PMID:
29481060
33.

Extended Lagrangian Excited State Molecular Dynamics.

Bjorgaard JA, Sheppard D, Tretiak S, Niklasson AMN.

J Chem Theory Comput. 2018 Feb 13;14(2):799-806. doi: 10.1021/acs.jctc.7b00857. Epub 2018 Jan 31.

PMID:
29316401
34.

Stable Light-Emitting Diodes Using Phase-Pure Ruddlesden-Popper Layered Perovskites.

Tsai H, Nie W, Blancon JC, Stoumpos CC, Soe CMM, Yoo J, Crochet J, Tretiak S, Even J, Sadhanala A, Azzellino G, Brenes R, Ajayan PM, Bulović V, Stranks SD, Friend RH, Kanatzidis MG, Mohite AD.

Adv Mater. 2018 Feb;30(6). doi: 10.1002/adma.201704217. Epub 2018 Jan 3.

PMID:
29314326
35.

The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells.

Nieman R, Tsai H, Nie W, Aquino AJA, Mohite AD, Tretiak S, Li H, Lischka H.

Nanoscale. 2017 Dec 21;10(1):451-459. doi: 10.1039/c7nr07125f.

PMID:
29227494
36.

Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide.

Nie W, Tsai H, Blancon JC, Liu F, Stoumpos CC, Traore B, Kepenekian M, Durand O, Katan C, Tretiak S, Crochet J, Ajayan PM, Kanatzidis M, Even J, Mohite AD.

Adv Mater. 2018 Feb;30(5). doi: 10.1002/adma.201703879. Epub 2017 Dec 11.

PMID:
29226392
37.

Photoinduced dynamics in cycloparaphenylenes: planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation.

Oldani N, Doorn SK, Tretiak S, Fernandez-Alberti S.

Phys Chem Chem Phys. 2017 Nov 22;19(45):30914-30924. doi: 10.1039/c7cp06426h.

PMID:
29134997
38.

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments.

Belyanchikov MA, Zhukova ES, Tretiak S, Zhugayevych A, Dressel M, Uhlig F, Smiatek J, Fyta M, Thomas VG, Gorshunov BP.

Phys Chem Chem Phys. 2017 Nov 22;19(45):30740-30748. doi: 10.1039/c7cp06472a.

PMID:
29125156
39.

Multi-exciton emission from solitary dopant states of carbon nanotubes.

Ma X, Hartmann NF, Velizhanin KA, Baldwin JKS, Adamska L, Tretiak S, Doorn SK, Htoon H.

Nanoscale. 2017 Nov 2;9(42):16143-16148. doi: 10.1039/c7nr06661a.

PMID:
29053165
40.

Low-Temperature Single Carbon Nanotube Spectroscopy of sp3 Quantum Defects.

He X, Gifford BJ, Hartmann NF, Ihly R, Ma X, Kilina SV, Luo Y, Shayan K, Strauf S, Blackburn JL, Tretiak S, Doorn SK, Htoon H.

ACS Nano. 2017 Nov 28;11(11):10785-10796. doi: 10.1021/acsnano.7b03022. Epub 2017 Oct 5.

PMID:
28958146
41.

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.

Nebgen BT, Magurudeniya HD, Kwock KWC, Ringstrand BS, Ahmed T, Seifert S, Zhu JX, Tretiak S, Firestone MA.

Faraday Discuss. 2017 Dec 14;206:159-181. doi: 10.1039/c7fd00154a.

PMID:
28956588
42.

Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores.

Nelson T, Fernandez-Alberti S, Roitberg AE, Tretiak S.

J Phys Chem Lett. 2017 Jul 6;8(13):3020-3031. doi: 10.1021/acs.jpclett.7b00790. Epub 2017 Jun 19.

PMID:
28603994
43.

Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis.

Zhou L, Zhuo Z, Kou L, Du A, Tretiak S.

Nano Lett. 2017 Jul 12;17(7):4466-4472. doi: 10.1021/acs.nanolett.7b01704. Epub 2017 Jun 13.

PMID:
28585828
44.

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer.

Pelzer KM, Vázquez-Mayagoitia Á, Ratcliff LE, Tretiak S, Bair RA, Gray SK, Van Voorhis T, Larsen RE, Darling SB.

Chem Sci. 2017 Apr 1;8(4):2597-2609. doi: 10.1039/c6sc04547b. Epub 2017 Jan 11.

45.

Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer.

Zheng F, Fernandez-Alberti S, Tretiak S, Zhao Y.

J Phys Chem B. 2017 Jun 1;121(21):5331-5339. doi: 10.1021/acs.jpcb.7b02021. Epub 2017 May 22.

PMID:
28482160
46.

Charge delocalization characteristics of regioregular high mobility polymers.

Coughlin JE, Zhugayevych A, Wang M, Bazan GC, Tretiak S.

Chem Sci. 2017 Feb 1;8(2):1146-1151. doi: 10.1039/c6sc01599a. Epub 2016 Sep 20.

47.

Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer.

Athanasopoulos S, Alfonso Hernandez L, Beljonne D, Fernandez-Alberti S, Tretiak S.

J Phys Chem Lett. 2017 Apr 6;8(7):1688-1694. doi: 10.1021/acs.jpclett.7b00259. Epub 2017 Mar 31.

PMID:
28339205
48.

Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop.

Franklin-Mergarejo R, Nelson T, Tretiak S, Fernandez-Alberti S.

Phys Chem Chem Phys. 2017 Apr 5;19(14):9478-9484. doi: 10.1039/c7cp00094d.

PMID:
28338127
49.

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.

Sifain AE, Tadesse LF, Bjorgaard JA, Chavez DE, Prezhdo OV, Scharff RJ, Tretiak S.

J Chem Phys. 2017 Mar 21;146(11):114308. doi: 10.1063/1.4978579.

PMID:
28330340
50.

Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites.

Blancon JC, Tsai H, Nie W, Stoumpos CC, Pedesseau L, Katan C, Kepenekian M, Soe CM, Appavoo K, Sfeir MY, Tretiak S, Ajayan PM, Kanatzidis MG, Even J, Crochet JJ, Mohite AD.

Science. 2017 Mar 24;355(6331):1288-1292. doi: 10.1126/science.aal4211. Epub 2017 Mar 9.

PMID:
28280250

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