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Items: 1 to 50 of 155

1.

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
2.

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 Aug 14. doi: 10.1021/acs.nanolett.8b02078. [Epub ahead of print]

PMID:
30086221
3.

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
4.

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
5.

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
6.

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
7.

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
8.

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.

9.

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.

10.

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.

11.

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.

12.

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
13.

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
14.

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
15.

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
16.

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
17.

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
18.

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
19.

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
20.

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
21.

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
22.

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
23.

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
24.

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
25.

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
26.

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
27.

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
28.

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.

29.

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
30.

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.

31.

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
32.

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
33.

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
34.

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
35.

Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles.

Alfonso Hernandez L, Nelson T, Gelin MF, Lupton JM, Tretiak S, Fernandez-Alberti S.

J Phys Chem Lett. 2016 Dec 1;7(23):4936-4944. Epub 2016 Nov 18.

PMID:
27934058
36.

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors.

Pedesseau L, Sapori D, Traore B, Robles R, Fang HH, Loi MA, Tsai H, Nie W, Blancon JC, Neukirch A, Tretiak S, Mohite AD, Katan C, Even J, Kepenekian M.

ACS Nano. 2016 Nov 22;10(11):9776-9786. Epub 2016 Oct 24.

PMID:
27775343
37.

Structurally Defined 3D Nanographene Assemblies via Bottom-Up Chemical Synthesis for Highly Efficient Lithium Storage.

Yen HJ, Tsai H, Zhou M, Holby EF, Choudhury S, Chen A, Adamska L, Tretiak S, Sanchez T, Iyer S, Zhang H, Zhu L, Lin H, Dai L, Wu G, Wang HL.

Adv Mater. 2016 Dec;28(46):10250-10256. doi: 10.1002/adma.201603613. Epub 2016 Oct 10.

PMID:
27723130
38.

Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution.

Ondarse-Alvarez D, Kömürlü S, Roitberg AE, Pierdominici-Sottile G, Tretiak S, Fernandez-Alberti S, Kleiman VD.

Phys Chem Chem Phys. 2016 Sep 14;18(36):25080-25089.

PMID:
27711661
39.

Carbon nanorings with inserted acenes: breaking symmetry in excited state dynamics.

Franklin-Mergarejo R, Alvarez DO, Tretiak S, Fernandez-Alberti S.

Sci Rep. 2016 Aug 10;6:31253. doi: 10.1038/srep31253.

40.

Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces.

White A, Tretiak S, Mozyrsky D.

Chem Sci. 2016 Aug 1;7(8):4905-4911. doi: 10.1039/c6sc01319h. Epub 2016 Apr 25.

41.

Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.

Bjorgaard JA, Velizhanin KA, Tretiak S.

J Chem Phys. 2016 Apr 21;144(15):154104. doi: 10.1063/1.4946009.

PMID:
27389206
42.

High-efficiency two-dimensional Ruddlesden-Popper perovskite solar cells.

Tsai H, Nie W, Blancon JC, Stoumpos CC, Asadpour R, Harutyunyan B, Neukirch AJ, Verduzco R, Crochet JJ, Tretiak S, Pedesseau L, Even J, Alam MA, Gupta G, Lou J, Ajayan PM, Bedzyk MJ, Kanatzidis MG.

Nature. 2016 Aug 18;536(7616):312-6. Epub 2016 Jul 6.

PMID:
27383783
43.

Two-Photon Absorption in Conjugated Energetic Molecules.

Bjorgaard JA, Sifain AE, Nelson T, Myers TW, Veauthier JM, Chavez DE, Scharff RJ, Tretiak S.

J Phys Chem A. 2016 Jul 7;120(26):4455-64. doi: 10.1021/acs.jpca.6b03136. Epub 2016 Jun 23.

PMID:
27257984
44.

Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials.

Neukirch AJ, Nie W, Blancon JC, Appavoo K, Tsai H, Sfeir MY, Katan C, Pedesseau L, Even J, Crochet JJ, Gupta G, Mohite AD, Tretiak S.

Nano Lett. 2016 Jun 8;16(6):3809-16. doi: 10.1021/acs.nanolett.6b01218. Epub 2016 May 27.

PMID:
27224519
45.

Light-activated photocurrent degradation and self-healing in perovskite solar cells.

Nie W, Blancon JC, Neukirch AJ, Appavoo K, Tsai H, Chhowalla M, Alam MA, Sfeir MY, Katan C, Even J, Tretiak S, Crochet JJ, Gupta G, Mohite AD.

Nat Commun. 2016 May 16;7:11574. doi: 10.1038/ncomms11574.

46.

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach.

Fernandez-Alberti S, Makhov DV, Tretiak S, Shalashilin DV.

Phys Chem Chem Phys. 2016 Apr 21;18(15):10028-40. doi: 10.1039/c5cp07332d. Epub 2016 Mar 23.

47.

Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes.

Myers TW, Bjorgaard JA, Brown KE, Chavez DE, Hanson SK, Scharff RJ, Tretiak S, Veauthier JM.

J Am Chem Soc. 2016 Apr 6;138(13):4685-92. doi: 10.1021/jacs.6b02155. Epub 2016 Mar 25.

PMID:
26986744
48.

Ultrafast Photodissociation Dynamics of Nitromethane.

Nelson T, Bjorgaard J, Greenfield M, Bolme C, Brown K, McGrane S, Scharff RJ, Tretiak S.

J Phys Chem A. 2016 Feb 4;120(4):519-26. doi: 10.1021/acs.jpca.5b09776. Epub 2016 Jan 20.

PMID:
26735907
49.

Self-Trapping of Charge Carriers in Semiconducting Carbon Nanotubes: Structural Analysis.

Adamska L, Nazin GV, Doorn SK, Tretiak S.

J Phys Chem Lett. 2015 Oct 1;6(19):3873-9. doi: 10.1021/acs.jpclett.5b01729. Epub 2015 Sep 16.

PMID:
26722885
50.

Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A.

Shenai PM, Fernandez-Alberti S, Bricker WP, Tretiak S, Zhao Y.

J Phys Chem B. 2016 Jan 14;120(1):49-58. doi: 10.1021/acs.jpcb.5b09548. Epub 2015 Dec 23.

PMID:
26651494

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