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Sergei Tretiak - Publications

Affiliations: 
Thoeretical Division Los Alamos National Laboratory, Los Alamos, NM, United States 
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338 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Forde A, Tretiak S, Neukirch AJ. Dielectric Screening and Charge-Transfer in 2D Lead-Halide Perovskites for Reduced Exciton Binding Energies. Nano Letters. 23: 11586-11592. PMID 38065566 DOI: 10.1021/acs.nanolett.3c03320  0.815
2023 Freixas VM, Oldani N, Tretiak S, Fernandez-Alberti S. Twisting Aromaticity and Photoinduced Dynamics in Hexapole Helicenes. The Journal of Physical Chemistry Letters. 10145-10150. PMID 37924328 DOI: 10.1021/acs.jpclett.3c02628  0.35
2023 Singh S, Nayak PK, Tretiak S, Ghosh D. Composition Dependent Strain Engineering of Lead-Free Halide Double Perovskite: Computational Insights. The Journal of Physical Chemistry Letters. 14: 9479-9489. PMID 37831811 DOI: 10.1021/acs.jpclett.3c02249  0.784
2023 Wu X, van der Heide T, Wen S, Frauenheim T, Tretiak S, Yam C, Zhang Y. Molecular dynamics study of plasmon-mediated chemical transformations. Chemical Science. 14: 4714-4723. PMID 37181766 DOI: 10.1039/d2sc06648c  0.328
2023 Bhati M, Ivanov SA, Senftle TP, Tretiak S, Ghosh D. How structural and vibrational features affect optoelectronic properties of non-stoichiometric quantum dots: computational insights. Nanoscale. PMID 37013402 DOI: 10.1039/d2nr06785d  0.804
2023 Weight BM, Sifain AE, Gifford BJ, Htoon H, Tretiak S. On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects. Acs Nano. 17: 6208-6219. PMID 36972076 DOI: 10.1021/acsnano.2c08579  0.317
2023 Asthana A, Kumar A, Abraham V, Grimsley H, Zhang Y, Cincio L, Tretiak S, Dub PA, Economou SE, Barnes E, Mayhall NJ. Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical Science. 14: 2405-2418. PMID 36873839 DOI: 10.1039/d2sc05371c  0.302
2023 Tsai H, Ghosh D, Kinigstein E, Dryzhakov B, Driscoll H, Owczarek M, Hu B, Zhang X, Tretiak S, Nie W. Light-Induced Structural Dynamics and Charge Transport in Layered Halide Perovskite Thin Films. Nano Letters. PMID 36603204 DOI: 10.1021/acs.nanolett.2c03403  0.811
2022 Wu X, Liu B, Frauenheim T, Tretiak S, Yam C, Zhang Y. Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics. The Journal of Chemical Physics. 157: 214201. PMID 36511539 DOI: 10.1063/5.0127435  0.303
2022 Timmer D, Zheng F, Gittinger M, Quenzel T, Lünemann DC, Winte K, Zhang Y, Madjet ME, Zablocki J, Lützen A, Zhong JH, De Sio A, Frauenheim T, Tretiak S, Lienau C. Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes. Journal of the American Chemical Society. PMID 36206456 DOI: 10.1021/jacs.2c08682  0.339
2022 Alfonso Hernandez L, Freixas VM, Rodriguez-Hernandez B, Tretiak S, Fernandez-Alberti S, Oldani N. Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring. Physical Chemistry Chemical Physics : Pccp. 24: 24095-24104. PMID 36178044 DOI: 10.1039/d2cp03162k  0.344
2022 Forde A, Freixas VM, Fernandez-Alberti S, Neukirch AJ, Tretiak S. Charge-Transfer Luminescence in a Molecular Donor-Acceptor Complex: Computational Insights. The Journal of Physical Chemistry Letters. 8755-8760. PMID 36099248 DOI: 10.1021/acs.jpclett.2c02479  0.805
2022 Freixas VM, Tretiak S, Fernandez-Alberti S. Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics. The Journal of Physical Chemistry Letters. 8495-8501. PMID 36066077 DOI: 10.1021/acs.jpclett.2c02296  0.356
2022 Wu X, Wen S, Song H, Frauenheim T, Tretiak S, Yam C, Zhang Y. Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method. The Journal of Chemical Physics. 157: 084114. PMID 36049993 DOI: 10.1063/5.0100339  0.339
2022 Tracy DA, Fernandez-Alberti S, Tretiak S, Roitberg AE. Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation. Journal of Chemical Theory and Computation. PMID 36044726 DOI: 10.1021/acs.jctc.2c00561  0.337
2022 Kumar A, Asthana A, Masteran C, Valeev EF, Zhang Y, Cincio L, Tretiak S, Dub PA. Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits. Journal of Chemical Theory and Computation. PMID 35984716 DOI: 10.1021/acs.jctc.2c00520  0.304
2022 Khan SN, Weight BM, Gifford BJ, Tretiak S, Bishop A. Impact of Graphene Quantum Dot Edge Morphologies on Their Optical Properties. The Journal of Physical Chemistry Letters. 5801-5807. PMID 35726899 DOI: 10.1021/acs.jpclett.2c01036  0.32
2022 Perez CM, Ghosh D, Prezhdo O, Nie W, Tretiak S, Neukirch A. Point Defects in Two-Dimensional Ruddlesden-Popper Perovskites Explored with Ab Initio Calculations. The Journal of Physical Chemistry Letters. 5213-5219. PMID 35670577 DOI: 10.1021/acs.jpclett.2c00575  0.811
2022 Negrin-Yuvero H, Mukazhanova A, Freixas VM, Tretiak S, Sharifzadeh S, Fernandez-Alberti S. Vibronic Photoexcitation Dynamics of Perylene Diimide: Computational Insights. The Journal of Physical Chemistry. A. PMID 35084863 DOI: 10.1021/acs.jpca.1c09484  0.391
2022 Forde A, Ghosh D, Kilin D, Evans AC, Tretiak S, Neukirch AJ. Induced Chirality in Halide Perovskite Clusters through Surface Chemistry. The Journal of Physical Chemistry Letters. 13: 686-693. PMID 35023749 DOI: 10.1021/acs.jpclett.1c04060  0.779
2021 Gutiérrez-Meza E, Malatesta R, Li H, Bargigia I, Srimath Kandada AR, Valverde-Chávez DA, Kim SM, Li H, Stingelin N, Tretiak S, Bittner ER, Silva-Acuña C. Frenkel biexcitons in hybrid HJ photophysical aggregates. Science Advances. 7: eabi5197. PMID 34890231 DOI: 10.1126/sciadv.abi5197  0.522
2021 Galindo JF, Freixas VM, Tretiak S, Fernandez-Alberti S. Back-and-Forth Energy Transfer during Electronic Relaxation in a Chlorin-Perylene Dyad. The Journal of Physical Chemistry Letters. 12: 10394-10401. PMID 34669398 DOI: 10.1021/acs.jpclett.1c03034  0.342
2021 Freixas VM, Wilhelm P, Nelson T, Hinderer F, Höger S, Tretiak S, Lupton JM, Fernandez-Alberti S. Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw. The Journal of Physical Chemistry. A. PMID 34542292 DOI: 10.1021/acs.jpca.1c06332  0.32
2021 Lewis SG, Ghosh D, Jensen KL, Finkenstadt D, Shabaev A, Lambrakos SG, Liu F, Nie W, Blancon JC, Zhou L, Crochet JJ, Moody N, Mohite AD, Tretiak S, Neukirch AJ. Cesium-Coated Halide Perovskites as a Photocathode Material: Modeling Insights. The Journal of Physical Chemistry Letters. 6269-6276. PMID 34197122 DOI: 10.1021/acs.jpclett.1c01412  0.791
2021 Song H, Freixas VM, Fernandez-Alberti S, White AJ, Zhang Y, Mukamel S, Govind N, Tretiak S. An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem. Journal of Chemical Theory and Computation. PMID 34014085 DOI: 10.1021/acs.jctc.1c00131  0.328
2021 Liu F, Sidhik S, Hoffbauer MA, Lewis S, Neukirch AJ, Pavlenko V, Tsai H, Nie W, Even J, Tretiak S, Ajayan PM, Kanatzidis MG, Crochet JJ, Moody NA, Blancon JC, et al. Highly efficient photoelectric effect in halide perovskites for regenerative electron sources. Nature Communications. 12: 673. PMID 33514723 DOI: 10.1038/s41467-021-20954-6  0.806
2021 Perez CM, Ghosh D, Prezhdo O, Tretiak S, Neukirch AJ. Excited-State Properties of Defected Halide Perovskite Quantum Dots: Insights from Computation. The Journal of Physical Chemistry Letters. 1005-1011. PMID 33470811 DOI: 10.1021/acs.jpclett.0c03317  0.816
2020 Mukazhanova A, Malone W, Negrin-Yuvero H, Fernandez-Alberti S, Tretiak S, Sharifzadeh S. Photoexcitation dynamics in perylene diimide dimers. The Journal of Chemical Physics. 153: 244117. PMID 33380092 DOI: 10.1063/5.0031485  0.356
2020 Rodríguez-Hernández B, Nelson T, Oldani N, Martínez-Mesa A, Uranga-Piña L, Segawa Y, Tretiak S, Itami K, Fernandez-Alberti S. Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages. The Journal of Physical Chemistry Letters. 224-231. PMID 33326240 DOI: 10.1021/acs.jpclett.0c03364  0.308
2020 De Sio A, Sommer E, Nguyen XT, Groß L, Popović D, Nebgen BT, Fernandez-Alberti S, Pittalis S, Rozzi CA, Molinari E, Mena-Osteritz E, Bäuerle P, Frauenheim T, Tretiak S, Lienau C. Intermolecular conical intersections in molecular aggregates. Nature Nanotechnology. PMID 33199882 DOI: 10.1038/s41565-020-00791-2  0.302
2020 Mix MT, Ghosh D, Tisdale JT, Lee MC, O'Neal KR, Sirica N, Neukirch AJ, Nie W, Taylor AJ, Prasankumar RP, Tretiak S, Yarotski DA. Hot Carrier Cooling and Recombination Dynamics of Chlorine Doped Hybrid Perovskite Single Crystals. The Journal of Physical Chemistry Letters. PMID 32902990 DOI: 10.1021/Acs.Jpclett.0C02243  0.802
2020 Shrestha S, Tsai H, Yoho M, Ghosh D, Liu F, Lei Y, Tisdale J, Baldwin JK, Xu S, Neukirch AJ, Tretiak S, Vo D, Nie W. The Role of Metal-Semiconductor Interface in Halide Perovskite Devices for Radiation Photon Counting. Acs Applied Materials & Interfaces. PMID 32886475 DOI: 10.1021/Acsami.0C11805  0.785
2020 Song H, Fischer SA, Zhang Y, Cramer CJ, Mukamel S, Govind N, Tretiak S. First Principles Non-Adiabatic Excited-State Molecular Dynamics in NWChem. Journal of Chemical Theory and Computation. PMID 32808780 DOI: 10.1021/Acs.Jctc.0C00295  0.44
2020 Gifford BJ, Kilina S, Htoon H, Doorn SK, Tretiak S. Controlling Defect-State Photophysics in Covalently Functionalized Single-Walled Carbon Nanotubes. Accounts of Chemical Research. PMID 32805109 DOI: 10.1021/Acs.Accounts.0C00210  0.371
2020 Alfonso-Hernandez L, Athanasopoulos S, Tretiak S, Miguel B, Bastida A, Fernandez-Alberti S. Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes Physical Chemistry Chemical Physics. 22: 18454-18466. PMID 32776046 DOI: 10.1039/D0Cp03102J  0.388
2020 Malone W, Nebgen B, White A, Zhang Y, Song H, Bjorgaard JA, Sifain AE, Rodriguez-Hernandez B, Freixas VM, Fernandez-Alberti S, Roitberg AE, Nelson TR, Tretiak S. NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 32635739 DOI: 10.1021/Acs.Jctc.0C00248  0.405
2020 Rodríguez-Hernández B, Oldani N, Martínez-Mesa A, Uranga-Piña L, Tretiak S, Fernandez-Alberti S. Photoexcited energy relaxation and vibronic couplings in π-conjugated carbon nanorings. Physical Chemistry Chemical Physics. 22: 15321-15332. PMID 32628225 DOI: 10.1039/D0Cp01452D  0.408
2020 Zhou G, Nebgen B, Lubbers N, Malone WF, Niklasson AMN, Tretiak S. GPU-Accelerated Semi-Empirical Born Oppenheimer Molecular Dynamics using PyTorch. Journal of Chemical Theory and Computation. PMID 32609513 DOI: 10.1021/Acs.Jctc.0C00243  0.35
2020 Freixas VM, Oldani N, Franklin-Mergarejo R, Tretiak S, Fernandez-Alberti S. Electronic Energy Relaxation in a Photoexcited Fully Fused Edge-Sharing Carbon Nanobelt. Journal of Physical Chemistry Letters. 11: 4711-4719. PMID 32464064 DOI: 10.1021/Acs.Jpclett.0C01351  0.434
2020 Smith JS, Zubatyuk R, Nebgen B, Lubbers N, Barros K, Roitberg AE, Isayev O, Tretiak S. The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. Scientific Data. 7: 134. PMID 32358545 DOI: 10.1038/S41597-020-0473-Z  0.331
2020 Freixas Lemus VMM, Tretiak S, Makhov DV, Shalashilin DV, Fernandez-Alberti S. Vibronic Quantum Beating between Electronic Excited States in a Heterodimer. The Journal of Physical Chemistry. B. PMID 32309948 DOI: 10.1021/Acs.Jpcb.0C01685  0.451
2020 Tsai H, Liu C, Kinigstein E, Li M, Tretiak S, Cotlet M, Ma X, Zhang X, Nie W. Critical Role of Organic Spacers for Bright 2D Layered Perovskites Light-Emitting Diodes. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 7: 1903202. PMID 32274313 DOI: 10.1002/Advs.201903202  0.378
2020 Ghosh D, Welch EW, Neukirch AJ, Zakhidov A, Tretiak S. Polarons in Halide Perovskites: A Perspective. The Journal of Physical Chemistry Letters. PMID 32216360 DOI: 10.1021/Acs.Jpclett.0C00018  0.802
2020 Ghosh D, Neukirch AJ, Tretiak S. Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations. The Journal of Physical Chemistry Letters. PMID 32208726 DOI: 10.1021/Acs.Jpclett.0C00594.S001  0.818
2020 Collins LF, Muckley ES, Tsai H, Ghosh D, Neukirch AJ, Tretiak S, Kalinin SV, Nie W, Ivanov IN. Correlation of spatial-temporal dynamics of polarization and charge transport in blended hybrid organic-inorganic perovskites on macro- and nano scales. Acs Applied Materials & Interfaces. PMID 32159935 DOI: 10.1021/Acsami.0C00561  0.794
2020 Zhang Y, Li L, Tretiak S, Nelson TR. Non-Adiabatic Excited-State Molecular Dynamics for Open-Shell Systems. Journal of Chemical Theory and Computation. PMID 32119549 DOI: 10.1021/Acs.Jctc.9B00928.S001  0.415
2020 Liu J, Li YY, Xuan Y, Zhou L, Wang D, Li Z, Lin H, Tretiak S, Wang H, Wang L, Guo Z, Zhang S. Multifunctional Cellulose Nanocrystals as a High-Efficient Polysulfide Stopper for Practical Li-S Batteries. Acs Applied Materials & Interfaces. PMID 32091194 DOI: 10.1021/Acsami.0C00537  0.307
2020 Kim Y, Goupalov SV, Weight BM, Gifford BJ, He X, Saha A, Kim M, Ao G, Wang Y, Zheng M, Tretiak S, Doorn SK, Htoon H. Hidden Fine Structure of Quantum Defects Revealed by Single Carbon Nanotube Magneto-Photoluminescence. Acs Nano. PMID 32053343 DOI: 10.1021/Acsnano.9B09548  0.367
2020 Nelson TR, White AJ, Bjorgaard JA, Sifain AE, Zhang Y, Nebgen B, Fernandez-Alberti S, Mozyrsky D, Roitberg AE, Tretiak S. Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials. Chemical Reviews. PMID 32040312 DOI: 10.1021/Acs.Chemrev.9B00447  0.489
2020 Zhou L, Dong H, Tretiak S. Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective. Nanoscale. PMID 32039423 DOI: 10.1039/C9Nr08755A  0.313
2020 Traore B, Pedesseau L, Blancon JC, Tretiak S, Mohite AD, Even J, Katan C, Kepenekian M. Importance of vacancies and doping in hole transporting nickel oxide interface with halide perovskites. Acs Applied Materials & Interfaces. PMID 31916736 DOI: 10.1021/Acsami.9B19457  0.381
2020 Jensen KL, Shabaev A, Lambrakos SG, Finkenstadt D, Petillo JJ, Alexander AM, Smedley J, Moody NA, Yamaguchi H, Liu F, Neukirch AJ, Tretiak S. An extended moments model of quantum efficiency for metals and semiconductors Journal of Applied Physics. 128: 15301. DOI: 10.1063/5.0011145  0.799
2020 Jensen KL, Shabaev A, Lambrakos SG, Finkenstadt D, Moody NA, Neukirch AJ, Tretiak S, Shiffler DA, Petillo JJ. Analytic model of electron transport through and over non-linear barriers Journal of Applied Physics. 127: 235301. DOI: 10.1063/5.0009759  0.794
2020 Ghosh D, Acharya D, Pedesseau L, Katan C, Even J, Tretiak S, Neukirch A. Charge Carrier Dynamics in Two-Dimensional Hybrid Perovskites: Dion-Jacobson vs. Ruddlesden-Popper Phases Journal of Materials Chemistry. DOI: 10.1039/D0Ta07205B  0.817
2020 Rybin N, Ghosh D, Tisdale J, Shrestha S, Yoho M, Vo D, Even J, Katan C, Nie W, Neukirch AJ, Tretiak S. Effects of Chlorine Mixing on Optoelectronics, Ion Migration, and Gamma-Ray Detection in Bromide Perovskites Chemistry of Materials. 32: 1854-1863. DOI: 10.1021/Acs.Chemmater.9B04244  0.797
2020 Liu F, Yoho M, Tsai H, Fernando K, Tisdale J, Shrestha S, Baldwin JK, Mohite AD, Tretiak S, Vo DT, Nie W. The working principle of hybrid perovskite gamma-ray photon counter Materials Today. 37: 27-34. DOI: 10.1016/J.Mattod.2020.02.022  0.312
2019 Gifford BJ, Saha A, Weight BM, He X, Ao G, Zheng M, Htoon H, Kilina S, Doorn SK, Tretiak S. Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl Functionalized Carbon Nanotubes. Nano Letters. PMID 31682455 DOI: 10.1021/Acs.Nanolett.9B02926  0.377
2019 Leveillee J, Katan C, Even J, Ghosh D, Nie W, Mohite AD, Tretiak S, Schleife A, Neukirch AJ. Tuning electronic structure in layered hybrid perovskites with organic spacer substitution. Nano Letters. PMID 31675242 DOI: 10.1021/Acs.Nanolett.9B03427  0.804
2019 Zhang Y, Nelson T, Tretiak S. Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions. The Journal of Chemical Physics. 151: 154109. PMID 31640366 DOI: 10.1063/1.5116550  0.429
2019 Ghosh D, Acharya D, Zhou L, Nie W, Prezhdo OV, Tretiak S, Neukirch AJ. Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics. The Journal of Physical Chemistry Letters. PMID 31407911 DOI: 10.1021/Acs.Jpclett.9B02020  0.817
2019 Phan H, Kelly TJ, Zhugayevych A, Bazan GC, Nguyen TQ, Jarvis EA, Tretiak S. Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling. The Journal of Physical Chemistry Letters. PMID 31291110 DOI: 10.1021/Acs.Jpclett.9B01572  0.444
2019 Zhou L, Katan C, Nie W, Tsai H, Pedesseau L, Crochet JJ, Even J, Mohite AD, Tretiak S, Neukirch AJ. Cation Alloying Delocalizes Polarons in Lead Halide Perovskites. The Journal of Physical Chemistry Letters. 3516-3524. PMID 31188606 DOI: 10.1021/Acs.Jpclett.9B01077  0.813
2019 Tukachev NV, Maslennikov DR, Sosorev AY, Tretiak S, Zhugayevych A. Ground-State Geometry and Vibrations of Polyphenylenevinylene Oligomers. The Journal of Physical Chemistry Letters. 3232-3239. PMID 31141372 DOI: 10.1021/Acs.Jpclett.9B01200  0.372
2019 Sifain AE, Wang L, Tretiak S, Prezhdo OV. Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system. The Journal of Chemical Physics. 150: 194104. PMID 31117794 DOI: 10.1063/1.5092999  0.531
2019 He X, Sun L, Gifford BJ, Tretiak S, Piryatinski A, Li X, Htoon H, Doorn SK. Intrinsic limits of defect-state photoluminescence dynamics in functionalized carbon nanotubes. Nanoscale. PMID 31032824 DOI: 10.1039/C9Nr02175B  0.38
2019 Freixas VM, Ondarse-Alvarez D, Tretiak S, Makhov DV, Shalashilin DV, Fernandez-Alberti S. Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks. The Journal of Chemical Physics. 150: 124301. PMID 30927877 DOI: 10.1063/1.5086680  0.405
2019 Gifford BJ, He X, Kim M, Kwon H, Saha A, Sifain AE, Wang Y, Htoon H, Kilina S, Doorn SK, Tretiak S. Optical Effects of Divalent Functionalization of Carbon Nanotubes Chemistry of Materials. 31: 6950-6961. DOI: 10.1021/Acs.Chemmater.9B01438  0.324
2018 Neukirch AJ, Abate II, Zhou L, Nie W, Tsai H, Pedesseau L, Even J, Crochet JJ, Mohite AD, Katan C, Tretiak S. Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites. The Journal of Physical Chemistry Letters. PMID 30523689 DOI: 10.1021/Acs.Jpclett.8B03343  0.824
2018 Ondarse-Alvarez D, Nelson TR, Lupton JM, Tretiak S, Fernandez-Alberti S. Let Digons be Bygones: The Fate of Excitons in Curved π-Systems. The Journal of Physical Chemistry Letters. PMID 30508376 DOI: 10.1021/Acs.Jpclett.8B03160  0.42
2018 Zhou L, Zhang Y, Zhuo Z, Neukirch AJ, Tretiak S. Interlayer-Decoupled Sc-Based Mxene with High Carrier Mobility and Strong Light-Harvesting Ability. The Journal of Physical Chemistry Letters. 6915-6920. PMID 30472850 DOI: 10.1021/Acs.Jpclett.8B03077  0.814
2018 Ondarse-Alvarez D, Oldani N, Roitberg AE, Kleiman V, Tretiak S, Fernandez-Alberti S. Energy transfer and spatial scrambling of an exciton in a conjugated dendrimer. Physical Chemistry Chemical Physics : Pccp. 20: 29648-29660. PMID 30465570 DOI: 10.1039/C8Cp05852K  0.46
2018 Sifain AE, Gifford BJ, Gao DW, Lystrom L, Nelson TR, Tretiak S. NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline. The Journal of Physical Chemistry. A. PMID 30388012 DOI: 10.1021/Acs.Jpca.8B09103  0.393
2018 Saha A, Gifford BJ, He X, Ao G, Zheng M, Kataura H, Htoon H, Kilina S, Tretiak S, Doorn SK. Narrow-band single-photon emission through selective aryl functionalization of zigzag carbon nanotubes. Nature Chemistry. PMID 30177779 DOI: 10.1038/S41557-018-0126-4  0.362
2018 Kepenekian M, Traore B, Blancon JC, Pedesseau L, Tsai H, Nie W, Stoumpos CC, Kanatzidis MG, Even J, Mohite AD, Tretiak S, Katan C. Concept of lattice mismatch and emergence of surface states in 2D hybrid perovskite quantum wells. Nano Letters. PMID 30086221 DOI: 10.1021/Acs.Nanolett.8B02078  0.406
2018 Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S. Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. Journal of Chemical Theory and Computation. PMID 30064217 DOI: 10.1021/Acs.Jctc.8B00524  0.394
2018 Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Discovering a Transferable Charge Assignment Model Using Machine Learning. The Journal of Physical Chemistry Letters. PMID 30039707 DOI: 10.1021/Acs.Jpclett.8B01939  0.332
2018 Zhang Y, Nelson TR, Tretiak S, Guo H, Schatz GC. Plasmonic Hot-Carrier Mediated Tunable Photochemical Reactions. Acs Nano. PMID 30001116 DOI: 10.1021/Acsnano.8B03830  0.391
2018 He X, Velizhanin KA, Bullard G, Bai Y, Olivier JH, Hartmann NF, Gifford BJ, Kilina SV, Tretiak S, Htoon H, Therien MJ, Doorn SK. Solvent and Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube sp3 Defect States. Acs Nano. PMID 29995379 DOI: 10.1021/Acsnano.8B02909  0.406
2018 Lystrom L, Zhang Y, Tretiak S, Nelson TR. Site-Specific Photodecomposition in Conjugated Energetic Materials. The Journal of Physical Chemistry. A. PMID 29957946 DOI: 10.1021/Acs.Jpca.8B04381  0.39
2018 Park M, Neukirch AJ, Reyes-Lillo SE, Lai M, Ellis SR, Dietze D, Neaton JB, Yang P, Tretiak S, Mathies RA. Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite. Nature Communications. 9: 2525. PMID 29955070 DOI: 10.1038/S41467-018-04946-7  0.824
2018 Freixas VM, Fernandez-Alberti S, Makhov DV, Tretiak S, Shalashilin D. An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules. Physical Chemistry Chemical Physics : Pccp. PMID 29917032 DOI: 10.1039/C8Cp02321B  0.452
2018 Nelson TR, Ondarse-Alvarez D, Oldani N, Rodriguez-Hernandez B, Alfonso-Hernandez L, Galindo JF, Kleiman VD, Fernandez-Alberti S, Roitberg AE, Tretiak S. Coherent exciton-vibrational dynamics and energy transfer in conjugated organics. Nature Communications. 9: 2316. PMID 29899334 DOI: 10.1038/S41467-018-04694-8  0.469
2018 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, et al. Scaling law for excitons in 2D perovskite quantum wells. Nature Communications. 9: 2254. PMID 29884900 DOI: 10.1038/S41467-018-04659-X  0.374
2018 Sifain AE, Bjorgaard JA, Nelson TR, Nebgen BT, White AJ, Gifford BJ, Gao DW, Prezhdo OV, Fernandez-Alberti S, Roitberg AE, Tretiak S. Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software. Journal of Chemical Theory and Computation. PMID 29874465 DOI: 10.1021/Acs.Jctc.8B00103  0.587
2018 Gifford BJ, Sifain AE, Htoon H, Doorn SK, Kilina SV, Tretiak S. Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes. The Journal of Physical Chemistry Letters. PMID 29678108 DOI: 10.1021/Acs.Jpclett.8B00653  0.362
2018 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. Light-induced lattice expansion leads to high-efficiency perovskite solar cells. Science (New York, N.Y.). 360: 67-70. PMID 29622649 DOI: 10.1126/Science.Aap8671  0.342
2018 Zhang J, Zhang J, Zhou L, Cheng C, Lian C, Liu J, Tretiak S, Lischner J, Giustino F, Meng S. Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene. Angewandte Chemie (International Ed. in English). PMID 29485742 DOI: 10.1002/ange.201800087  0.321
2018 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. Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment. Acs Nano. PMID 29481060 DOI: 10.1021/Acsnano.7B08202  0.391
2018 Bjorgaard JA, Sheppard D, Tretiak S, Niklasson AMN. Extended lagrangian excited state molecular dynamics. Journal of Chemical Theory and Computation. PMID 29316401 DOI: 10.1021/Acs.Jctc.7B00857  0.414
2018 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, et al. Stable Light-Emitting Diodes Using Phase-Pure Ruddlesden-Popper Layered Perovskites. Advanced Materials (Deerfield Beach, Fla.). PMID 29314326 DOI: 10.1002/Adma.201704217  0.323
2018 Liu K, Li H, Tretiak S, Chernyak V. Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system Journal of Photonics For Energy. 8: 1. DOI: 10.1117/1.Jpe.8.032215  0.659
2018 Leveillee J, Katan C, Zhou L, Mohite AD, Even J, Tretiak S, Schleife A, Neukirch AJ. Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.105406  0.826
2018 Glückert JT, Adamska L, Schinner W, Hofmann MS, Doorn SK, Tretiak S, Högele A. Dipolar and charged localized excitons in carbon nanotubes Physical Review B. 98. DOI: 10.1103/Physrevb.98.195413  0.353
2018 Zhou L, Neukirch AJ, Vogel DJ, Kilin DS, Pedesseau L, Carignano MA, Mohite AD, Even J, Katan C, Tretiak S. Density of States Broadening in CH3NH3PbI3 Hybrid Perovskites Understood from ab Initio Molecular Dynamics Simulations Acs Energy Letters. 3: 787-793. DOI: 10.1021/Acsenergylett.8B00166  0.821
2018 Rodríguez-Hernández B, Ondarse-Álvarez D, Oldani N, Martínez-Mesa A, Uranga-Piña L, Tretiak S, Fernández-Alberti S. Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores The Journal of Physical Chemistry C. 122: 16639-16648. DOI: 10.1021/Acs.Jpcc.8B05582  0.418
2018 Zhugayevych A, Mazaleva O, Naumov A, Tretiak S. Lowest-Energy Crystalline Polymorphs of P3HT The Journal of Physical Chemistry C. 122: 9141-9151. DOI: 10.1021/Acs.Jpcc.7B11271  0.349
2018 Jiao Y, Ma F, Zhou L, Ng YH, Bell J, Tretiak S, Du A. Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction Materials Today Energy. 7: 136-140. DOI: 10.1016/J.Mtener.2018.01.005  0.356
2017 Nieman R, Tsai H, Nie W, Aquino AJA, Mohite AD, Tretiak S, Li H, Lischka H. The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells. Nanoscale. PMID 29227494 DOI: 10.1039/C7Nr07125F  0.519
2017 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. Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide. Advanced Materials (Deerfield Beach, Fla.). PMID 29226392 DOI: 10.1002/Adma.201703879  0.386
2017 Oldani N, Doorn SK, Tretiak S, Fernandez-Alberti S. Photoinduced dynamics in cycloparaphenylenes: planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation. Physical Chemistry Chemical Physics : Pccp. PMID 29134997 DOI: 10.1039/C7Cp06426H  0.452
2017 Belyanchikov MA, Zhukova ES, Tretiak S, Zhugayevych A, Dressel M, Uhlig F, Smiatek J, Fyta M, Thomas VG, Gorshunov BP. Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. Physical Chemistry Chemical Physics : Pccp. PMID 29125156 DOI: 10.1039/C7Cp06472A  0.345
2017 Ma X, Hartmann NF, Velizhanin KA, Baldwin JKS, Adamska L, Tretiak S, Doorn SK, Htoon H. Multi-exciton emission from solitary dopant states of carbon nanotubes. Nanoscale. PMID 29053165 DOI: 10.1039/C7Nr06661A  0.364
2017 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. Low Temperature Single Carbon Nanotube Spectroscopy of sp3 Quantum Defects. Acs Nano. PMID 28958146 DOI: 10.1021/Acsnano.7B03022  0.378
2017 Nebgen BT, Magurudeniya HD, Kwock KWC, Ringstrand BS, Ahmed T, Seifert S, Zhu JX, Tretiak S, Firestone MA. Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids. Faraday Discussions. PMID 28956588 DOI: 10.1039/C7Fd00154A  0.308
2017 Nelson TR, Fernandez-Alberti S, Roitberg AE, Tretiak S. Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores. The Journal of Physical Chemistry Letters. PMID 28603994 DOI: 10.1021/Acs.Jpclett.7B00790  0.432
2017 Zhou L, Zhuo Z, Kou L, Du A, Tretiak S. Computational Dissection of Two-dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis. Nano Letters. PMID 28585828 DOI: 10.1021/Acs.Nanolett.7B01704  0.363
2017 Pelzer KM, Vázquez-Mayagoitia Á, Ratcliff LE, Tretiak S, Bair RA, Gray SK, Van Voorhis T, Larsen RE, Darling SB. Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer. Chemical Science. 8: 2597-2609. PMID 28553494 DOI: 10.1039/C6Sc04547B  0.438
2017 Zheng F, Fernandez-Alberti S, Tretiak S, Zhao Y. Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer. The Journal of Physical Chemistry. B. PMID 28482160 DOI: 10.1021/Acs.Jpcb.7B02021  0.464
2017 Athanasopoulos S, Alfonso Hernández L, Beljonne D, Fernandez-Alberti S, Tretiak S. Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer. The Journal of Physical Chemistry Letters. PMID 28339205 DOI: 10.1021/Acs.Jpclett.7B00259  0.43
2017 Franklin-Mergarejo R, Nelson T, Tretiak S, Fernandez-Alberti S. Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop. Physical Chemistry Chemical Physics : Pccp. PMID 28338127 DOI: 10.1039/C7Cp00094D  0.47
2017 Sifain AE, Tadesse LF, Bjorgaard JA, Chavez DE, Prezhdo OV, Scharff RJ, Tretiak S. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study. The Journal of Chemical Physics. 146: 114308. PMID 28330340 DOI: 10.1063/1.4978579  0.562
2017 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, et al. Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites. Science (New York, N.Y.). PMID 28280250 DOI: 10.1126/Science.Aal4211  0.473
2017 Gifford BJ, Kilina S, Htoon H, Doorn SK, Tretiak S. Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes The Journal of Physical Chemistry C. 122: 1828-1838. DOI: 10.1021/Acs.Jpcc.7B09558  0.347
2017 Brown SL, Hobbie EK, Tretiak S, Kilin DS. First-Principles Study of Fluorescence in Silver Nanoclusters The Journal of Physical Chemistry C. 121: 23875-23885. DOI: 10.1021/Acs.Jpcc.7B04870  0.437
2017 Tsai H, Nie W, Lin Y, Blancon JC, Tretiak S, Even J, Gupta G, Ajayan PM, Mohite AD. Effect of Precursor Solution Aging on the Crystallinity and Photovoltaic Performance of Perovskite Solar Cells Advanced Energy Materials. 7: 1602159. DOI: 10.1002/Aenm.201602159  0.303
2017 Cui Q, Hu Y, Zhou C, Teng F, Huang J, Zhugayevych A, Tretiak S, Nguyen T, Bazan GC. Single Crystal Microwires of p -DTS(FBTTh2 )2 and Their Use in the Fabrication of Field-Effect Transistors and Photodetectors Advanced Functional Materials. 28: 1702073. DOI: 10.1002/Adfm.201702073  0.383
2016 White A, Tretiak S, Mozyrsky D. Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces. Chemical Science. 7: 4905-4911. PMID 30155138 DOI: 10.1039/C6Sc01319H  0.378
2016 Coughlin JE, Zhugayevych A, Wang M, Bazan GC, Tretiak S. Charge delocalization characteristics of regioregular high mobility polymers. Chemical Science. 8: 1146-1151. PMID 28451255 DOI: 10.1039/C6Sc01599A  0.425
2016 Alfonso Hernandez L, Nelson T, Gelin MF, Lupton JM, Tretiak S, Fernandez-Alberti S. Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles. The Journal of Physical Chemistry Letters. 7: 4936-4944. PMID 27934058 DOI: 10.1021/Acs.Jpclett.6B02236  0.384
2016 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. Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors. Acs Nano. PMID 27775343 DOI: 10.1021/Acsnano.6B05944  0.807
2016 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, et al. Structurally Defined 3D Nanographene Assemblies via Bottom-Up Chemical Synthesis for Highly Efficient Lithium Storage. Advanced Materials (Deerfield Beach, Fla.). PMID 27723130 DOI: 10.1002/Adma.201603613  0.314
2016 Ondarse-Alvarez D, Kömürlü S, Roitberg AE, Pierdominici-Sottile G, Tretiak S, Fernandez-Alberti S, Kleiman VD. Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution. Physical Chemistry Chemical Physics : Pccp. 18: 25080-25089. PMID 27711661 DOI: 10.1039/C6Cp04448D  0.449
2016 Franklin-Mergarejo R, Alvarez DO, Tretiak S, Fernandez-Alberti S. Carbon nanorings with inserted acenes: breaking symmetry in excited state dynamics. Scientific Reports. 6: 31253. PMID 27507429 DOI: 10.1038/Srep31253  0.483
2016 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, et al. High-efficiency two-dimensional Ruddlesden-Popper perovskite solar cells. Nature. PMID 27383783 DOI: 10.1038/Nature18306  0.799
2016 Bjorgaard JA, Sifain AE, Nelson TR, Myers TW, Veauthier JM, Chavez DE, Scharff RJ, Tretiak S. Two-Photon Absorption in Conjugated Energetic Molecules. The Journal of Physical Chemistry. A. PMID 27257984 DOI: 10.1021/Acs.Jpca.6B03136  0.44
2016 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. Polaron stabilization by cooperative lattice distortion and cation rotations in hybrid perovskite materials. Nano Letters. PMID 27224519 DOI: 10.1021/Acs.Nanolett.6B01218  0.823
2016 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. Light-activated photocurrent degradation and self-healing in perovskite solar cells. Nature Communications. 7: 11574. PMID 27181192 DOI: 10.1038/Ncomms11574  0.796
2016 Fernandez-Alberti S, Makhov DV, Tretiak S, Shalashilin DV. Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach. Physical Chemistry Chemical Physics : Pccp. 18: 10028-40. PMID 27004611 DOI: 10.1039/C5Cp07332D  0.437
2016 Myers TW, Bjorgaard JA, Brown KE, Chavez DE, Hanson SK, Scharff RJ, Tretiak S, Veauthier JM. Energetic Chromophores: Low Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes. Journal of the American Chemical Society. PMID 26986744 DOI: 10.1021/Jacs.6B02155  0.329
2016 Nelson TR, Bjorgaard JA, Greenfield MT, Bolme CA, Brown KE, McGrane SD, Scharff RJ, Tretiak S. Ultrafast Photodissociation Dynamics of Nitromethane. The Journal of Physical Chemistry. A. PMID 26735907 DOI: 10.1021/Acs.Jpca.5B09776  0.376
2016 Bjorgaard JA, Velizhanin KA, Tretiak S. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states Journal of Chemical Physics. 144. DOI: 10.1063/1.4946009  0.421
2016 Sifain AE, Bjorgaard JA, Myers TW, Veauthier JM, Chavez DE, Prezhdo OV, Scharff RJ, Tretiak S. Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study The Journal of Physical Chemistry C. 120: 28762-28773. DOI: 10.1021/Acs.Jpcc.6B10333  0.547
2016 Kim M, Adamska L, Hartmann NF, Kwon H, Liu J, Velizhanin KA, Piao Y, Powell LR, Meany B, Doorn SK, Tretiak S, Wang YH. Fluorescent Carbon Nanotube Defects Manifest Substantial Vibrational Reorganization Journal of Physical Chemistry C. 120: 11268-11276. DOI: 10.1021/Acs.Jpcc.6B02538  0.373
2016 Gelin MF, Tretiak S, Prezhdo O, Mukamel S. WITHDRAWN: Quantum Dynamics and Femtosecond Spectroscopy Chemical Physics. DOI: 10.1016/J.Chemphys.2016.11.004  0.492
2016 Gelin M, Tretiak S, Prezhdo O. Quantum Dynamics and Femtosecond Spectroscopy (in honor of Professor Vladimir Y. Chernyak on the occasion of his 60th birthday) Chemical Physics. 481: 1-2. DOI: 10.1016/J.Chemphys.2016.11.003  0.479
2016 Zhugayevych A, Postupna O, Wang H, Tretiak S. Modification of optoelectronic properties of conjugated oligomers due to donor/acceptor functionalization: DFT study Chemical Physics. 481: 133-143. DOI: 10.1016/J.Chemphys.2016.09.009  0.377
2016 Dandu N, Tretiak S, Kilina S, Kilin D. Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study Chemical Physics. 481: 144-156. DOI: 10.1016/J.Chemphys.2016.09.003  0.444
2016 Li H, Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules Chemical Physics. 481: 124-132. DOI: 10.1016/J.Chemphys.2016.08.033  0.674
2016 Huang S, Balasanthiran C, Tretiak S, Hoefelmeyer JD, Kilina SV, Kilin DS. Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO2 nanowire Chemical Physics. 481: 184-190. DOI: 10.1016/J.Chemphys.2016.08.002  0.417
2016 Nelson T, Naumov A, Fernandez-Alberti S, Tretiak S. Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states Chemical Physics. DOI: 10.1016/J.Chemphys.2016.05.017  0.406
2016 Kuo C, Liu Y, Yarotski D, Li H, Xu P, Yen H, Tretiak S, Wang H. Synthesis, electrochemistry, STM investigation of oligothiophene self-assemblies with superior structural order and electronic properties Chemical Physics. 481: 191-197. DOI: 10.1016/J.Chemphys.2016.05.015  0.434
2016 Blancon JC, Nie W, Neukirch AJ, Gupta G, Tretiak S, Cognet L, Mohite AD, Crochet JJ. The Effects of Electronic Impurities and Electron–Hole Recombination Dynamics on Large-Grain Organic–Inorganic Perovskite Photovoltaic Efficiencies Advanced Functional Materials. 26: 4283-4292. DOI: 10.1002/Adfm.201505324  0.829
2015 Park YI, Postupna O, Zhugayevych A, Shin H, Park YS, Kim B, Yen HJ, Cheruku P, Martinez JS, Park JW, Tretiak S, Wang HL. A new pH sensitive fluorescent and white light emissive material through controlled intermolecular charge transfer. Chemical Science. 6: 789-797. PMID 28936321 DOI: 10.1039/C4Sc01911C  0.325
2015 Nie W, Gupta G, Crone BK, Liu F, Smith DL, Ruden PP, Kuo CY, Tsai H, Wang HL, Li H, Tretiak S, Mohite AD. Interface Design Principles for High-Performance Organic Semiconductor Devices. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 2: 1500024. PMID 27980948 DOI: 10.1002/Advs.201500024  0.409
2015 Adamska L, Nazin GV, Doorn SK, Tretiak S. Self-Trapping of Charge Carriers in Semiconducting Carbon Nanotubes: Structural Analysis. The Journal of Physical Chemistry Letters. 6: 3873-9. PMID 26722885 DOI: 10.1021/Acs.Jpclett.5B01729  0.369
2015 Shenai PM, Fernandez-Alberti S, Bricker WP, Tretiak S, Zhao Y. Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A. The Journal of Physical Chemistry. B. PMID 26651494 DOI: 10.1021/Acs.Jpcb.5B09548  0.39
2015 Hartmann NF, Yalcin SE, Adamska L, Hároz EH, Ma X, Tretiak S, Htoon H, Doorn SK. Photoluminescence imaging of solitary dopant sites in covalently doped single-wall carbon nanotubes. Nanoscale. PMID 26586162 DOI: 10.1039/C5Nr06343D  0.363
2015 Galindo JF, Atas E, Altan A, Kuroda DG, Fernandez-Alberti S, Tretiak S, Roitberg AE, Kleiman VD. Correction to "Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations". Journal of the American Chemical Society. 137: 14229. PMID 26509965 DOI: 10.1021/Jacs.5B09791  0.36
2015 Bricker WP, Shenai PM, Ghosh A, Liu Z, Enriquez MG, Lambrev PH, Tan HS, Lo CS, Tretiak S, Fernandez-Alberti S, Zhao Y. Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study. Scientific Reports. 5: 13625. PMID 26346438 DOI: 10.1038/Srep13625  0.458
2015 Liu J, Kilina SV, Tretiak S, Prezhdo OV. Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots. Acs Nano. 9: 9106-16. PMID 26284384 DOI: 10.1021/Acsnano.5B03255  0.556
2015 White AJ, Gorshkov VN, Tretiak S, Mozyrsky D. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo. The Journal of Chemical Physics. 143: 014115. PMID 26156473 DOI: 10.1063/1.4923473  0.348
2015 Galindo JF, Atas E, Altan A, Kuroda DG, Fernandez-Alberti S, Tretiak S, Roitberg AE, Kleiman V. DYNAMICS OF ENERGY TRANSFER IN A CONJUGATED DENDRIMER DRIVEN BY ULTRAFAST LOCALIZATION OF EXCITATIONS. Journal of the American Chemical Society. PMID 26122872 DOI: 10.1021/Jacs.5B04075  0.418
2015 Kilina S, Kilin D, Tretiak S. Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures. Chemical Reviews. 115: 5929-78. PMID 25993511 DOI: 10.1021/Acs.Chemrev.5B00012  0.334
2015 Liu J, Adamska L, Doorn SK, Tretiak S. Singlet and triplet excitons and charge polarons in cycloparaphenylenes: a density functional theory study. Physical Chemistry Chemical Physics : Pccp. 17: 14613-22. PMID 25971627 DOI: 10.1039/C5Cp01782C  0.47
2015 Greenfield MT, McGrane SD, Bolme CA, Bjorgaard JA, Nelson TR, Tretiak S, Scharff RJ. Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride. The Journal of Physical Chemistry. A. 119: 4846-55. PMID 25951102 DOI: 10.1021/Acs.Jpca.5B02092  0.388
2015 Catanzaro MJ, Shi T, Tretiak S, Chernyak VY. Counting the number of excited states in organic semiconductor systems using topology. The Journal of Chemical Physics. 142: 084113. PMID 25725718 DOI: 10.1063/1.4908560  0.605
2015 Nie W, Tsai H, Asadpour R, Blancon JC, Neukirch AJ, Gupta G, Crochet JJ, Chhowalla M, Tretiak S, Alam MA, Wang HL, Mohite AD. Solar cells. High-efficiency solution-processed perovskite solar cells with millimeter-scale grains. Science (New York, N.Y.). 347: 522-5. PMID 25635093 DOI: 10.1126/Science.Aaa0472  0.79
2015 Zhugayevych A, Tretiak S. Theoretical description of structural and electronic properties of organic photovoltaic materials. Annual Review of Physical Chemistry. 66: 305-30. PMID 25580623 DOI: 10.1146/Annurev-Physchem-040214-121440  0.406
2015 Alfonso Hernandez L, Nelson T, Tretiak S, Fernandez-Alberti S. Photoexcited Energy Transfer in a Weakly Coupled Dimer. The Journal of Physical Chemistry. B. 119: 7242-52. PMID 25523832 DOI: 10.1021/Jp510557F  0.411
2015 Bjorgaard JA, Velizhanin KA, Tretiak S. Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients Journal of Chemical Physics. 143. DOI: 10.1063/1.4927167  0.363
2015 Bjorgaard JA, Kuzmenko V, Velizhanin KA, Tretiak S. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations Journal of Chemical Physics. 142. DOI: 10.1063/1.4905828  0.399
2015 Sampat S, Mohite AD, Crone B, Tretiak S, Malko AV, Taylor AJ, Yarotski DA. Tunable charge transfer dynamics at tetracene/LiF/C60 interfaces Journal of Physical Chemistry C. 119: 1286-1290. DOI: 10.1021/Jp5095905  0.393
2015 Bjorgaard JA, Nelson T, Kalinin K, Kuzmenko V, Velizhanin KA, Tretiak S. Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent Chemical Physics Letters. 631: 66-69. DOI: 10.1016/J.Cplett.2015.04.030  0.385
2015 Nie W, Gupta G, Crone BK, Liu F, Smith DL, Ruden PP, Kuo C, Tsai H, Wang H, Li H, Tretiak S, Mohite AD. Semiconductors: Interface Design Principles for High-Performance Organic Semiconductor Devices (Adv. Sci. 6/2015) Advanced Science. 2. DOI: 10.1002/Advs.201570021  0.447
2014 Li H, Nieman R, Aquino AJ, Lischka H, Tretiak S. Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes. Journal of Chemical Theory and Computation. 10: 3280-9. PMID 26588297 DOI: 10.1021/Ct500072F  0.464
2014 Kilina S, Cui P, Fischer SA, Tretiak S. Conditions for Directional Charge Transfer in CdSe Quantum Dots Functionalized by Ru(II) Polypyridine Complexes. The Journal of Physical Chemistry Letters. 5: 3565-76. PMID 26278611 DOI: 10.1021/Jz502017U  0.423
2014 van der Poll TS, Zhugayevych A, Chertkov E, Bakus RC, Coughlin JE, Teat SJ, Bazan GC, Tretiak S. Polymorphism of Crystalline Molecular Donors for Solution-Processed Organic Photovoltaics. The Journal of Physical Chemistry Letters. 5: 2700-4. PMID 26277966 DOI: 10.1021/Jz5012675  0.374
2014 Shi T, Li H, Tretiak S, Chernyak VY. How Geometric Distortions Scatter Electronic Excitations in Conjugated Macromolecules. The Journal of Physical Chemistry Letters. 5: 3946-52. PMID 26276475 DOI: 10.1021/Jz501912D  0.694
2014 Li H, Catanzaro MJ, Tretiak S, Chernyak VY. Excited-State Structure Modifications Due to Molecular Substituents and Exciton Scattering in Conjugated Molecules. The Journal of Physical Chemistry Letters. 5: 641-7. PMID 26270830 DOI: 10.1021/Jz4027198  0.629
2014 Makarov NS, Lau PC, Olson C, Velizhanin KA, Solntsev KM, Kieu K, Kilina S, Tretiak S, Norwood RA, Peyghambarian N, Perry JW. Two-photon absorption in CdSe colloidal quantum dots compared to organic molecules. Acs Nano. 8: 12572-86. PMID 25427158 DOI: 10.1021/Nn505428X  0.369
2014 White AJ, Gorshkov VN, Wang R, Tretiak S, Mozyrsky D. Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics. The Journal of Chemical Physics. 141: 184101. PMID 25399126 DOI: 10.1063/1.4900988  0.408
2014 Adamska L, Nayyar I, Chen H, Swan AK, Oldani N, Fernandez-Alberti S, Golder MR, Jasti R, Doorn SK, Tretiak S. Self-trapping of excitons, violation of Condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes. Nano Letters. 14: 6539-46. PMID 25310514 DOI: 10.1021/Nl503133E  0.48
2014 Ma X, Adamska L, Yamaguchi H, Yalcin SE, Tretiak S, Doorn SK, Htoon H. Electronic structure and chemical nature of oxygen dopant states in carbon nanotubes. Acs Nano. 8: 10782-9. PMID 25265272 DOI: 10.1021/Nn504553Y  0.422
2014 Soler MA, Nelson T, Roitberg AE, Tretiak S, Fernandez-Alberti S. Signature of nonadiabatic coupling in excited-state vibrational modes. The Journal of Physical Chemistry. A. 118: 10372-9. PMID 24844735 DOI: 10.1021/Jp503350K  0.331
2014 Nelson T, Fernandez-Alberti S, Roitberg AE, Tretiak S. Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials. Accounts of Chemical Research. 47: 1155-64. PMID 24673100 DOI: 10.1021/Ar400263P  0.462
2014 Lai LF, Love JA, Sharenko A, Coughlin JE, Gupta V, Tretiak S, Nguyen TQ, Wong WY, Bazan GC. Topological considerations for the design of molecular donors with multiple absorbing units. Journal of the American Chemical Society. 136: 5591-4. PMID 24655050 DOI: 10.1021/Ja501711M  0.346
2014 White AJ, Tretiak S, Galperin M. Raman scattering in molecular junctions: a pseudoparticle formulation. Nano Letters. 14: 699-703. PMID 24447295 DOI: 10.1021/Nl4039532  0.397
2014 Han Y, Tretiak S, Kilin D. Dynamics of charge transfer at Au/Si metal-semiconductor nano-interface Molecular Physics. 112: 474-484. DOI: 10.1080/00268976.2013.842007  0.468
2014 Crooker SA, Liu F, Kelley MR, Martinez NJD, Nie W, Mohite A, Nayyar IH, Tretiak S, Smith DL, Ruden PP. Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies Applied Physics Letters. 105. DOI: 10.1063/1.4898700  0.34
2014 Oldani N, Tretiak S, Bazan G, Fernandez-Alberti S. Modeling of internal conversion in photoexcited conjugated molecular donors used in organic photovoltaics Energy and Environmental Science. 7: 1175-1184. DOI: 10.1039/C3Ee43170C  0.484
2014 Coughlin JE, Zhugayevych A, Bakus RC, Van Der Poll TS, Welch GC, Teat SJ, Bazan GC, Tretiak S. A combined experimental and theoretical study of conformational preferences of molecular semiconductors Journal of Physical Chemistry C. 118: 15610-15623. DOI: 10.1021/Jp506172A  0.391
2014 Ondarse-Alvarez D, Oldani N, Tretiak S, Fernandez-Alberti S. Computational study of photoexcited dynamics in bichromophoric cross-shaped oligofluorene Journal of Physical Chemistry A. 118: 10742-10753. DOI: 10.1021/Jp504720N  0.462
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers. Journal of Chemical Theory and Computation. 9: 1144-54. PMID 26588757 DOI: 10.1021/Ct300837D  0.724
2013 Kilina S, Dandu N, Batista ER, Saxena A, Martin RL, Smith DL, Tretiak S. Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers. The Journal of Physical Chemistry Letters. 4: 1453-9. PMID 26282298 DOI: 10.1021/Jz4003197  0.678
2013 Sheng CX, Singh S, Gambetta A, Drori T, Tong M, Tretiak S, Vardeny ZV. Ultrafast intersystem-crossing in platinum containing π-conjugated polymers with tunable spin-orbit coupling. Scientific Reports. 3: 2653. PMID 24030602 DOI: 10.1038/Srep02653  0.354
2013 Li H, Malinin SV, Tretiak S, Chernyak VY. Effective tight-binding models for excitons in branched conjugated molecules. The Journal of Chemical Physics. 139: 064109. PMID 23947845 DOI: 10.1063/1.4818156  0.655
2013 Gorshkov VN, Tretiak S, Mozyrsky D. Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules. Nature Communications. 4: 2144. PMID 23864100 DOI: 10.1038/Ncomms3144  0.378
2013 Nelson T, Fernandez-Alberti S, Roitberg AE, Tretiak S. Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence. The Journal of Chemical Physics. 138: 224111. PMID 23781787 DOI: 10.1063/1.4809568  0.37
2013 Nelson T, Fernandez-Alberti S, Roitberg AE, Tretiak S. Conformational disorder in energy transfer: beyond Förster theory. Physical Chemistry Chemical Physics : Pccp. 15: 9245-56. PMID 23657784 DOI: 10.1039/C3Cp50857A  0.44
2013 Park YI, Kuo CY, Martinez JS, Park YS, Postupna O, Zhugayevych A, Kim S, Park J, Tretiak S, Wang HL. Tailored electronic structure and optical properties of conjugated systems through aggregates and dipole-dipole interactions. Acs Applied Materials & Interfaces. 5: 4685-95. PMID 23607446 DOI: 10.1021/Am400766W  0.425
2013 Duque JG, Oudjedi L, Crochet JJ, Tretiak S, Lounis B, Doorn SK, Cognet L. Mechanism of electrolyte-induced brightening in single-wall carbon nanotubes. Journal of the American Chemical Society. 135: 3379-82. PMID 23421604 DOI: 10.1021/Ja4001757  0.302
2013 Chen J, Schmitz A, Inerbaev T, Meng Q, Kilina S, Tretiak S, Kilin DS. First-principles study of p-n-doped silicon quantum dots: Charge transfer, energy dissipation, and time-resolved emission Journal of Physical Chemistry Letters. 4: 2906-2913. DOI: 10.1021/Jz400760H  0.455
2013 Kilina S, Dandu N, Batista ER, Saxena A, Martin RL, Smith DL, Tretiak S. Effect of packing on formation of deep carrier traps in amorphous conjugated polymers Journal of Physical Chemistry Letters. 4: 1453-1459. DOI: 10.1021/jz4003197  0.598
2013 Nayyar IH, Masunov AE, Tretiak S. Comparison of TD-DFT methods for the calculation of two-photon absorption spectra of oligophenylvinylenes Journal of Physical Chemistry C. 117: 18170-18189. DOI: 10.1021/Jp403981D  0.382
2013 Zhugayevych A, Postupna O, Bakus RC, Welch GC, Bazan GC, Tretiak S. Ab initio study of a molecular crystal for photovoltaics: Light absorption, exciton and charge carrier transport Journal of Physical Chemistry C. 117: 4920-4930. DOI: 10.1021/Jp310855P  0.45
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Role of geometric distortion and polarization in localizing electronic excitations in conjugated polymers Journal of Chemical Theory and Computation. 9: 1144-1154. DOI: 10.1021/ct300837d  0.637
2013 Nelson T, Fernandez-Alberti S, Roitberg AE, Tretiak S. Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules Chemical Physics Letters. 590: 208-213. DOI: 10.1016/J.Cplett.2013.10.052  0.402
2013 Ramirez J, Mayo ML, Kilina S, Tretiak S. Electronic structure and optical spectra of semiconducting carbon nanotubes functionalized by diazonium salts Chemical Physics. 413: 89-101. DOI: 10.1016/J.Chemphys.2012.10.010  0.376
2013 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Effect of trans- and cis-isomeric defects on the localization of the charged excitations in π-conjugated organic polymers Journal of Polymer Science, Part B: Polymer Physics. 51: 935-942. DOI: 10.1002/Polb.23291  0.701
2012 Li H, Chernyak VY, Tretiak S. Natural Atomic Orbital Representation for Optical Spectra Calculations in the Exciton Scattering Approach. The Journal of Physical Chemistry Letters. 3: 3734-9. PMID 26291103 DOI: 10.1021/Jz301521P  0.648
2012 Fernandez-Alberti S, Roitberg AE, Kleiman VD, Nelson T, Tretiak S. Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers. The Journal of Chemical Physics. 137: 22A526. PMID 23249063 DOI: 10.1063/1.4745835  0.417
2012 Soler MA, Roitberg AE, Nelson T, Tretiak S, Fernandez-Alberti S. Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers. The Journal of Physical Chemistry. A. 116: 9802-10. PMID 22985079 DOI: 10.1021/Jp301293E  0.335
2012 Fernandez-Alberti S, Roitberg AE, Nelson T, Tretiak S. Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules. The Journal of Chemical Physics. 137: 014512. PMID 22779670 DOI: 10.1063/1.4732536  0.407
2012 Kilina S, Velizhanin KA, Ivanov S, Prezhdo OV, Tretiak S. Surface ligands increase photoexcitation relaxation rates in CdSe quantum dots. Acs Nano. 6: 6515-24. PMID 22742432 DOI: 10.1021/Nn302371Q  0.551
2012 Kilina S, Ramirez J, Tretiak S. Brightening of the lowest exciton in carbon nanotubes via chemical functionalization. Nano Letters. 12: 2306-12. PMID 22494501 DOI: 10.1021/Nl300165W  0.339
2012 Nelson T, Fernandez-Alberti S, Chernyak V, Roitberg AE, Tretiak S. Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parameters. The Journal of Chemical Physics. 136: 054108. PMID 22320726 DOI: 10.1063/1.3680565  0.584
2012 Fischer SA, Crotty AM, Kilina SV, Ivanov SA, Tretiak S. Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals. Nanoscale. 4: 904-14. PMID 22170563 DOI: 10.1039/C2Nr11398H  0.43
2012 Clark J, Nelson T, Tretiak S, Cirmi G, Lanzani G. Femtosecond torsional relaxation Nature Physics. 8: 225-231. DOI: 10.1038/Nphys2210  0.346
2012 Kilina S, Velizhanin KA, Ivanov S, Prezhdo OV, Tretiak S. Surface ligands increase photoexcitation relaxation rates in Cdse quantum dots Acs Nano. 6: 6515-6524. DOI: 10.1021/nn302371q  0.49
2012 Furmanchuk A, Leszczynski J, Tretiak S, Kilina SV. Morphology and optical response of carbon nanotubes functionalized by conjugated polymers Journal of Physical Chemistry C. 116: 6831-6840. DOI: 10.1021/Jp211541Q  0.351
2012 Goel S, Velizhanin KA, Piryatinski A, Ivanov SA, Tretiak S. Ligand effects on optical properties of small gold clusters: A TDDFT study Journal of Physical Chemistry C. 116: 3242-3249. DOI: 10.1021/Jp208732K  0.36
2011 Duque JG, Chen H, Swan AK, Shreve AP, Kilina S, Tretiak S, Tu X, Zheng M, Doorn SK. Violation of the condon approximation in semiconducting carbon nanotubes. Acs Nano. 5: 5233-41. PMID 21612303 DOI: 10.1021/Nn201430Z  0.376
2011 Chernyak VY, Knoester J, Tretiak S. Tribute to Shaul Mukamel. The Journal of Physical Chemistry. B. 115: 5037-8. PMID 21542650 DOI: 10.1021/Jp202931J  0.456
2011 Nelson T, Fernandez-Alberti S, Chernyak V, Roitberg AE, Tretiak S. Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules. The Journal of Physical Chemistry. B. 115: 5402-14. PMID 21218841 DOI: 10.1021/Jp109522G  0.671
2011 Li H, Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering on symmetric branching centers in conjugated molecules. The Journal of Physical Chemistry. B. 115: 5465-75. PMID 21194223 DOI: 10.1021/Jp110317D  0.646
2011 Wettach H, Höger S, Chaudhuri D, Lupton JM, Liu F, Lupton EM, Tretiak S, Wang G, Li M, De Feyter S, Fischer S, Förster S. Synthesis and properties of a triphenylene-butadiynylene macrocycle Journal of Materials Chemistry. 21: 1404-1415. DOI: 10.1039/C0Jm02150D  0.366
2011 Nayyar IH, Batista ER, Tretiak S, Saxena A, Smith DL, Martin RL. Localization of electronic excitations in conjugated polymers studied by DFT Journal of Physical Chemistry Letters. 2: 566-571. DOI: 10.1021/Jz101740W  0.703
2011 Albert VV, Ivanov SA, Tretiak S, Kilina SV. Electronic structure of ligated cdse clusters: Dependence on DFT methodology Journal of Physical Chemistry C. 115: 15793-15800. DOI: 10.1021/Jp202510Z  0.41
2011 Albert VV, Badaeva E, Kilina S, Sykora M, Tretiak S. The Frenkel exciton Hamiltonian for functionalized Ru(II)-bpy complexes Journal of Luminescence. 131: 1739-1746. DOI: 10.1016/J.Jlumin.2011.04.009  0.424
2011 Yang P, Tretiak S, Ivanov S. Influence of Surfactants and Charges on CdSe Quantum Dots Journal of Cluster Science. 22: 405-431. DOI: 10.1007/S10876-011-0398-Y  0.447
2011 Kobayashi T, Du J, Feng W, Yoshino K, Tretiak S, Saxena A, Bishop AR. Observation of breather and soliton in a substituted polythiophene with a degenerate ground state Physica Status Solidi (C) Current Topics in Solid State Physics. 8: 74-79. DOI: 10.1002/Pssc.201000351  0.404
2011 Tretiak S. Modeling of photoinduced relaxation pathways in conjugated polymers Acs National Meeting Book of Abstracts.  0.35
2010 Katan C, Blanchard-Desce M, Tretiak S. Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation. Journal of Chemical Theory and Computation. 6: 3410-26. PMID 26617095 DOI: 10.1021/Ct1004406  0.426
2010 Badaeva E, Harpham MR, Guda R, Süzer Ö, Ma CQ, Bäuerle P, Goodson T, Tretiak S. Excited-state structure of oligothiophene dendrimers: computational and experimental study. The Journal of Physical Chemistry. B. 114: 15808-17. PMID 21077602 DOI: 10.1021/Jp109624D  0.42
2010 Badaeva E, Albert VV, Kilina S, Koposov A, Sykora M, Tretiak S. Effect of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groups. Physical Chemistry Chemical Physics : Pccp. 12: 8902-13. PMID 20556275 DOI: 10.1039/B924910A  0.412
2010 Li H, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra. The Journal of Chemical Physics. 132: 124103. PMID 20370110 DOI: 10.1063/1.3366521  0.652
2010 Katan C, Charlot M, Mongin O, Le Droumaguet C, Jouikov V, Terenziani F, Badaeva E, Tretiak S, Blanchard-Desce M. Simultaneous control of emission localization and two-photon absorption efficiency in dissymmetrical chromophores. The Journal of Physical Chemistry. B. 114: 3152-69. PMID 20163097 DOI: 10.1021/Jp911445M  0.418
2010 Tao J, Tretiak S, Zhu JX. Prediction of excitation energies for conjugated oligomers and polymers from time-dependent density functional theor Materials. 3: 3430-3467. DOI: 10.3390/Ma3053430  0.393
2010 Katan C, Tretiak S, Even J. Two-photon transitions in triazole based quadrupolar and octupolar chromophores: A TD-DFT investigation Proceedings of Spie - the International Society For Optical Engineering. 7712. DOI: 10.1117/12.862574  0.413
2010 Kobayashi T, Du J, Feng W, Yoshino K, Tretiak S, Saxena A, Bishop AR. Observation of breather excitons and soliton in a substituted polythiophene with a degenerate ground state Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.075205  0.404
2010 Li H, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra Journal of Chemical Physics. 132. DOI: 10.1063/1.3366521  0.585
2010 Li H, Wu C, Malinin SV, Tretiak S, Chernyak VY. Excited states of donor and acceptor substituted conjugated oligomers: A perspective from the exciton scattering approach Journal of Physical Chemistry Letters. 1: 3396-3400. DOI: 10.1021/Jz1013533  0.671
2010 Fernandez-Alberti S, Kleiman VD, Tretiak S, Roitberg AE. Unidirectional energy transfer in conjugated molecules: The crucial role of high-frequency C ≡ C bonds Journal of Physical Chemistry Letters. 1: 2699-2704. DOI: 10.1021/Jz100794Z  0.375
2010 Goel S, A.Velizhanin K, Piryatinski A, Tretiak S, Ivanov SA. DFT study of ligand binding to small gold clusters satyende Journal of Physical Chemistry Letters. 1: 927-931. DOI: 10.1021/Jz1000193  0.307
2009 Tao J, Tretiak S. Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 5: 866-72. PMID 26609594 DOI: 10.1021/Ct800523J  0.459
2009 Körzdörfer T, Tretiak S, Kümmel S. Fluorescence quenching in an organic donor-acceptor dyad: A first principles study Journal of Chemical Physics. 131. PMID 19624200 DOI: 10.1063/1.3160666  0.354
2009 Kilina S, Badaeva E, Piryatinski A, Tretiak S, Saxena A, Bishop AR. Bright and dark excitons in semiconductor carbon nanotubes: insights from electronic structure calculations. Physical Chemistry Chemical Physics : Pccp. 11: 4113-23. PMID 19458812 DOI: 10.1039/B818473A  0.475
2009 Kilina S, Ivanov S, Tretiak S. Effect of surface ligands on optical and electronic spectra of semiconductor nanoclusters. Journal of the American Chemical Society. 131: 7717-26. PMID 19425603 DOI: 10.1021/Ja9005749  0.396
2009 Fernandez-Alberti S, Kleiman VD, Tretiak S, Roitberg AE. Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer. The Journal of Physical Chemistry. A. 113: 7535-42. PMID 19378966 DOI: 10.1021/Jp900904Q  0.435
2009 Thorsmølle VK, Averitt RD, Demsar J, Smith DL, Tretiak S, Martin RL, Chi X, Crone BK, Ramirez AP, Taylor AJ. Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors. Physical Review Letters. 102: 017401. PMID 19257238 DOI: 10.1103/Physrevlett.102.017401  0.556
2009 Wong CY, Curutchet C, Tretiak S, Scholes GD. Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes. The Journal of Chemical Physics. 130: 081104. PMID 19256589 DOI: 10.1063/1.3088846  0.332
2009 Tretiak S, Isborn CM, Niklasson AM, Challacombe M. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories. The Journal of Chemical Physics. 130: 054111. PMID 19206962 DOI: 10.1063/1.3068658  0.338
2009 Yarotski DA, Kilina SV, Talin AA, Tretiak S, Prezhdo OV, Balatsky AV, Taylor AJ. Scanning tunneling microscopy of DNA-wrapped carbon nanotubes. Nano Letters. 9: 12-7. PMID 19086808 DOI: 10.1021/Nl801455T  0.472
2009 Thorsmølle VK, Averitt RD, Demsar J, Smith DL, Tretiak S, Martin RL, Chi X, Crone BK, Ramirez AP, Taylor AJ. Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors Physical Review Letters. 102. DOI: 10.1103/PhysRevLett.102.017401  0.479
2009 Tao J, Tretiak S, Zhu JX. Prediction of excitation energies for conjugated polymers using time-dependent density functional theory Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.235110  0.381
2009 Thorsmølle VK, Averitt RD, Demsar J, Smith DL, Tretiak S, Martin RL, Chi X, Crone BK, Ramirez AP, Taylor AJ. Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: Influence of morphology on relaxation processes Physica B: Condensed Matter. 404: 3127-3130. DOI: 10.1016/J.Physb.2009.07.063  0.555
2008 Kilina S, Batista ER, Yang P, Tretiak S, Saxena A, Martin RL, Smith DL. Electronic structure of self-assembled amorphous polyfluorenes. Acs Nano. 2: 1381-8. PMID 19206305 DOI: 10.1021/Nn800204M  0.74
2008 Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for branched conjugated molecules and complexes. III. Applications. The Journal of Chemical Physics. 129: 174113. PMID 19045339 DOI: 10.1063/1.3005649  0.643
2008 Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations. The Journal of Chemical Physics. 129: 174112. PMID 19045338 DOI: 10.1063/1.3005648  0.594
2008 Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism. The Journal of Chemical Physics. 129: 174111. PMID 19045337 DOI: 10.1063/1.3005647  0.633
2008 Yang P, Tretiak S, Masunov AE, Ivanov S. Quantum chemistry of the minimal CdSe clusters Journal of Chemical Physics. 129. PMID 19044794 DOI: 10.1063/1.2965532  0.432
2008 Tao J, Tretiak S, Zhu JX. Absorption spectra of blue-light-emitting oligoquinolines from time-dependent density functional theory. The Journal of Physical Chemistry. B. 112: 13701-10. PMID 18844398 DOI: 10.1021/Jp804687J  0.451
2008 Lucero MJ, Niklasson AM, Tretiak S, Challacombe M. Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory. The Journal of Chemical Physics. 129: 064114. PMID 18715058 DOI: 10.1063/1.2965535  0.371
2008 Kilina S, Tretiak S, Doorn SK, Luo Z, Papadimitrakopoulos F, Piryatinski A, Saxena A, Bishop AR. Cross-polarized excitons in carbon nanotubes. Proceedings of the National Academy of Sciences of the United States of America. 105: 6797-802. PMID 18463293 DOI: 10.1073/Pnas.0711646105  0.353
2008 Galperin M, Tretiak S. Linear optical response of current-carrying molecular junction: a nonequilibrium Green's function-time-dependent density functional theory approach. The Journal of Chemical Physics. 128: 124705. PMID 18376958 DOI: 10.1063/1.2876011  0.345
2008 Wu C, Malinin SV, Tretiak S, Chernyak VY. Multiscale modeling of electronic excitations in branched conjugated molecules using an exciton scattering approach. Physical Review Letters. 100: 057405. PMID 18352429 DOI: 10.1103/Physrevlett.100.057405  0.632
2008 Tao J, Tretiak S, Zhu JX. Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies. The Journal of Chemical Physics. 128: 084110. PMID 18315036 DOI: 10.1063/1.2837831  0.383
2008 Tretiak S, Zhang WM, Chernyak V, Mukamel S. Excitonic couplings and electronic coherence in bridged naphthalene dimers. Proceedings of the National Academy of Sciences of the United States of America. 96: 13003-8. PMID 10557262 DOI: 10.1073/Pnas.96.23.13003  0.639
2008 Becker K, Da Como E, Feldmann J, Scheliga F, Csányi ET, Tretiak S, Lupton JM. How chromophore shape determines the spectroscopy of phenylene-vinylenes: Origin of spectral broadening in the absence of aggregation Journal of Physical Chemistry B. 112: 4859-4864. DOI: 10.1021/Jp800870P  0.359
2008 Badaeva E, Tretiak S. Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study Chemical Physics Letters. 450: 322-328. DOI: 10.1016/J.Cplett.2007.10.108  0.398
2008 Piryatinski A, Tretiak S, Chernyak VY. Dynamical variational approach to non-adiabatic electronic structure Chemical Physics. 347: 25-38. DOI: 10.1016/J.Chemphys.2008.01.010  0.644
2008 Terenziani F, Katan C, Badaeva E, Tretiak S, Blanchard‐Desce M. Inside Front Cover: Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments (Adv. Mater. 24/2008) Advanced Materials. 20. DOI: 10.1002/Adma.200890102  0.301
2008 Terenziani F, Katan C, Badaeva E, Tretiak S, Blanchara-Desce M. Enhanced two-photon absorption of organic chromophores: Theoretical and experimental assessments Advanced Materials. 20: 4641-4678. DOI: 10.1002/Adma.200800402  0.379
2007 Magyar RJ, Tretiak S. Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT:  Large Molecules and Clusters. Journal of Chemical Theory and Computation. 3: 976-87. PMID 26627417 DOI: 10.1021/Ct600282K  0.46
2007 Igumenshchev KI, Tretiak S, Chernyak VY. Excitonic effects in a time-dependent density functional theory. The Journal of Chemical Physics. 127: 114902. PMID 17887875 DOI: 10.1063/1.2773727  0.657
2007 Ivanov SA, Piryatinski A, Nanda J, Tretiak S, Zavadil KR, Wallace WO, Werder D, Klimov VI. Type-II core/shell CdS/ZnSe nanocrystals: synthesis, electronic structures, and spectroscopic properties. Journal of the American Chemical Society. 129: 11708-19. PMID 17727285 DOI: 10.1021/Ja068351M  0.392
2007 Katan C, Tretiak S, Werts MH, Bain AJ, Marsh RJ, Leonczek N, Nicolaou N, Badaeva E, Mongin O, Blanchard-Desce M. Two-photon transitions in quadrupolar and branched chromophores: experiment and theory. The Journal of Physical Chemistry. B. 111: 9468-83. PMID 17658741 DOI: 10.1021/Jp071069X  0.463
2007 Tretiak S. Triplet state absorption in carbon nanotubes: a TD-DFT study. Nano Letters. 7: 2201-6. PMID 17497817 DOI: 10.1021/Nl070355H  0.388
2007 Araujo PT, Doorn SK, Kilina S, Tretiak S, Einarsson E, Maruyama S, Chacham H, Pimenta MA, Jorio A. Third and fourth optical transitions in semiconducting carbon nanotubes. Physical Review Letters. 98: 067401. PMID 17358983 DOI: 10.1103/Physrevlett.98.067401  0.339
2007 Shreve AP, Haroz EH, Bachilo SM, Weisman RB, Tretiak S, Kilina S, Doorn SK. Determination of exciton-phonon coupling elements in single-walled carbon nanotubes by Raman overtone analysis. Physical Review Letters. 98: 037405. PMID 17358727 DOI: 10.1103/Physrevlett.98.037405  0.335
2007 Piryatinski A, Ivanov SA, Tretiak S, Klimov VI. Effect of quantum and dielectric confinement on the exciton-exciton interaction energy in type II core/shell semiconductor nanocrystals. Nano Letters. 7: 108-15. PMID 17212448 DOI: 10.1021/Nl0622404  0.427
2007 Tretiak S, Kilina S, Piryatinski A, Saxena A, Martin RL, Bishop AR. Excitons and Peierls distortion in conjugated carbon nanotubes. Nano Letters. 7: 86-92. PMID 17212445 DOI: 10.1021/Nl0622000  0.585
2007 Yang P, Batista ER, Tretiak S, Saxena A, Martin RL, Smith DL. Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly-p-phenylene vinylene Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.241201  0.716
2007 Piryatinski A, Tretiak S, Sewell TD, McGrane SD. Vibrational spectroscopy of polyatomic materials: Semiempirical calculations of anharmonic couplings and infrared and Raman linewidths in naphthalene and PETN crystals Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.214306  0.343
2007 Scholes GD, Tretiak S, McDonald TJ, Metzger WK, Engtrakul C, Rumbles G, Heben MJ. Low-lying exciton states determine the photophysics of semiconducting single wall carbon nanotubes Journal of Physical Chemistry C. 111: 11139-11149. DOI: 10.1021/Jp068541J  0.379
2007 Tang Z, Johal MS, Scudder P, Caculitan N, Magyar RJ, Tretiak S, Wang HL. Study of the non-covalent interactions in Langmuir-Blodgett films: An interplay between π-π and dipole-dipole interactions Thin Solid Films. 516: 58-66. DOI: 10.1016/J.Tsf.2007.04.149  0.359
2007 Tamulis A, Tsifrinovich VI, Tretiak S, Berman GP, Allara DL. Neutral radical molecules ordered in self-assembled monolayer systems for quantum information processing Chemical Physics Letters. 436: 144-149. DOI: 10.1016/J.Cplett.2007.01.007  0.331
2007 Wu C, Tretiak S, Chernyak VY. Excited states and optical response of a donor-acceptor substituted polyene: A TD-DFT study Chemical Physics Letters. 433: 305-311. DOI: 10.1016/J.Cplett.2006.11.069  0.635
2007 Manzoni C, Gambetta A, Cerullo G, Lanzani G, Menna E, Meneghetti M, Tretiak S, Piryatinski A, Saxena A, Martin RL, Bishop AR. Real time observation of non-linear coherent phonon dynamics in semiconducting single wall carbon nanotubes Springer Series in Chemical Physics. 88: 695-697. DOI: 10.1007/978-3-540-68781-8-223  0.404
2007 Kilina S, Tretiak S. Cover Picture: Excitonic and Vibrational Properties of Single-Walled Semiconducting Carbon Nanotubes (Adv. Funct. Mater. 17/2007) Advanced Functional Materials. 17. DOI: 10.1002/Adfm.200790058  0.458
2007 Kilina S, Tretiak S. Excitonic and vibrational properties of single-walled semiconducting carbon nanotubes Advanced Functional Materials. 17: 3405-3420. DOI: 10.1002/Adfm.200700314  0.458
2006 Tang Z, Hicks RK, Magyar RJ, Tretiak S, Gao Y, Wang HL. Synthesis and characterization of amphiphilic phenylene ethynylene oligomers and their Langmuir-Blodgett films. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 8813-20. PMID 17014122 DOI: 10.1021/La060914K  0.395
2006 Kauffman JF, Turner JM, Alabugin IV, Breiner B, Kovalenko SV, Badaeva EA, Masunov A, Tretiak S. Two-photon excitation of substituted enediynes. The Journal of Physical Chemistry. A. 110: 241-51. PMID 16392861 DOI: 10.1021/Jp056127Y  0.399
2006 Nanda J, Ivanov SA, Htoon H, Bezel I, Piryatinski A, Tretiak S, Klimov VI. Absorption cross sections and Auger recombination lifetimes in inverted core-shell nanocrystals: Implications for lasing performance Journal of Applied Physics. 99. DOI: 10.1063/1.2168032  0.336
2006 Wu C, Malinin SV, Tretiak S, Chernyak VY. Exciton scattering and localization in branched dendrimeric structures Nature Physics. 2: 631-635. DOI: 10.1038/Nphys389  0.64
2006 Gambetta A, Manzoni C, Menna E, Meneghetti M, Cerullo G, Lanzani G, Tretiak S, Piryatinski A, Saxena A, Martin RL, Bishop AR. Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes Nature Physics. 2: 515-520. DOI: 10.1038/Nphys345  0.548
2005 Badaeva EA, Timofeeva TV, Masunov A, Tretiak S. Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study. The Journal of Physical Chemistry. A. 109: 7276-84. PMID 16834093 DOI: 10.1021/Jp0521510  0.449
2005 Katan C, Terenziani F, Mongin O, Werts MH, Porrès L, Pons T, Mertz J, Tretiak S, Blanchard-Desce M. Effects of (multi)branching of dipolar chromophores on photophysical properties and two-photon absorption. The Journal of Physical Chemistry. A. 109: 3024-37. PMID 16833626 DOI: 10.1021/Jp044193E  0.454
2005 Piryatinski A, Stepanov M, Tretiak S, Chernyak V. Semiclassical scattering on conical intersections. Physical Review Letters. 95: 223001. PMID 16384213 DOI: 10.1103/Physrevlett.95.223001  0.53
2005 Masunov A, Tretiak S, Hong JW, Liu B, Bazan GC. Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores. The Journal of Chemical Physics. 122: 224505. PMID 15974689 DOI: 10.1063/1.1878732  0.441
2005 Katan C, Terenziani F, Droumaguet CL, Mongin O, Werts MHV, Tretiak S, Blanchard-Desce M. Branching of dipolar chromophores: Effects on linear and nonlinear optical properties Proceedings of Spie - the International Society For Optical Engineering. 5935: 1-15. DOI: 10.1117/12.618464  0.442
2005 Tretiak S, Igumenshchev K, Chernyak V. Exciton sizes of conducting polymers predicted by time-dependent density functional theory Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.033201  0.604
2005 Magyar RJ, Tretiak S, Gao Y, Wang HL, Shreve AP. A joint theoretical and experimental study of phenylene-acetylene molecular wires Chemical Physics Letters. 401: 149-156. DOI: 10.1016/J.Cplett.2004.10.155  0.446
2004 Franco I, Tretiak S. Electron-vibrational dynamics of photoexcited polyfluorenes. Journal of the American Chemical Society. 126: 12130-40. PMID 15382949 DOI: 10.1021/Ja0489285  0.476
2004 Bartholomew GP, Rumi M, Pond SJ, Perry JW, Tretiak S, Bazan GC. Two-photon absorption in three-dimensional chromophores based on [2.2]-paracyclophane. Journal of the American Chemical Society. 126: 11529-42. PMID 15366899 DOI: 10.1021/Ja038743I  0.334
2004 Tretiak S, Piryatinski A, Saxena A, Martin RL, Bishop AR. On the existence of photoexcited breathers in conducting polymers Physical Review B - Condensed Matter and Materials Physics. 70: 1-4. DOI: 10.1103/Physrevb.70.233203  0.381
2004 Piryatinski A, Tretiak S, Fenimore PW, Saxena A, Martin RL, Bishop AR. Three-pulse photon-echo spectroscopy as a probe of the photoexcited electronic state manifold in coupled electron-phonon systems [24] Physical Review B - Condensed Matter and Materials Physics. 70: 1-4. DOI: 10.1103/Physrevb.70.161404  0.454
2004 Ivanov SA, Nanda J, Piryatinski A, Achermann M, Balet LP, Bezel IV, Anikeeva PO, Tretiak S, Klimov VI. Light amplification using inverted core/shell nanocrystals: Towards lasing in the single-exciton regime Journal of Physical Chemistry B. 108: 10625-10630. DOI: 10.1021/Jp0483371  0.433
2004 Masunov A, Tretiak S. Prediction of two-photon absorption properties for organic chromophores using time-dependent density-functional theory Journal of Physical Chemistry B. 108: 899-907. DOI: 10.1021/Jp036513K  0.389
2004 Kobko N, Masunov A, Tretiak S. Calculations of the third-order nonlinear optical responses in push-pull chromophores with a time-dependent density functional theory Chemical Physics Letters. 392: 444-451. DOI: 10.1016/J.Cplett.2004.05.078  0.363
2003 Tretiak S, Saxena A, Martin RL, Bishop AR. Photoexcited breathers in conjugated polyenes: an excited-state molecular dynamics study. Proceedings of the National Academy of Sciences of the United States of America. 100: 2185-90. PMID 12594339 DOI: 10.1073/Pnas.0530132100  0.642
2003 Tretiak S, Chernyak V. Resonant nonlinear polarizabilities in the time-dependent density functional theory Journal of Chemical Physics. 119: 8809-8823. DOI: 10.1063/1.1614240  0.581
2003 Franco I, Tretiak S. Electron-vibrational relaxation of photoexcited polyfluorenes in the presence of chemical defects: A theoretical study Chemical Physics Letters. 372: 403-408. DOI: 10.1016/S0009-2614(03)00419-6  0.44
2003 Moran AM, Myers Kelley A, Tretiak S. Excited state molecular dynamics simulations of nonlinear push-pull chromophores Chemical Physics Letters. 367: 293-307. DOI: 10.1016/S0009-2614(02)01583-X  0.431
2002 Tretiak S, Mukamel S. Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules. Chemical Reviews. 102: 3171-212. PMID 12222985 DOI: 10.1021/Cr0101252  0.378
2002 Tretiak S, Saxena A, Martin RL, Bishop AR. Conformational dynamics of photoexcited conjugated molecules. Physical Review Letters. 89: 097402. PMID 12190437 DOI: 10.1103/Physrevlett.89.097402  0.572
2002 Crooker SA, Hollingsworth JA, Tretiak S, Klimov VI. Spectrally resolved dynamics of energy transfer in quantum-dot assemblies: Towards engineered energy flows in artificial materials Physical Review Letters. 89: 186802/1-186802/4. DOI: 10.1103/Physrevlett.89.186802  0.359
2002 Campbell IH, Smith DL, Tretiak S, Martin RL, Neef CJ, Ferraris JP. Excitation transfer processes in a phosphor-doped poly(p-phenylene vinylene) light-emitting diode Physical Review B - Condensed Matter and Materials Physics. 65: 852101-852108. DOI: 10.1103/Physrevb.65.085210  0.427
2002 Tretiak S, Saxena A, Martin RL, Bishop AR. Geometry relaxation of photoexcited states in conjugated molecules Phase Transitions. 75: 925-932. DOI: 10.1080/01411590290033831  0.595
2002 Nguyen KA, Day PN, Pachter R, Tretiak S, Chernyak V, Mukamel S. Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives Journal of Physical Chemistry A. 106: 10285-10293. DOI: 10.1021/Jp020053Y  0.314
2001 Tretiak S, Saxena A, Martin RL, Bishop AR. Collective electronic oscillator/semiempirical calculations of static nonlinear polarizabilities in conjugated molecules Journal of Chemical Physics. 115: 699-707. DOI: 10.1063/1.1377035  0.553
2001 Ern J, Bens AT, Martin HD, Mukamel S, Tretiak S, Tsyganenko K, Kuldova K, Trommsdorff HP, Kryschi C. Reaction dynamics of a photochromic fluorescing dithienylethene Journal of Physical Chemistry A. 105: 1741-1749. DOI: 10.1021/Jp0031956  0.323
2000 Chernyak V, Schulz MF, Mukamel S, Tretiak S, Tsiper EV. Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations Journal of Chemical Physics. 113: 36-43. DOI: 10.1063/1.481770  0.568
2000 Tretiak S, Middleton C, Chernyak V, Mukamel S. Exciton Hamiltonian for the Bacteriochlorophyll System in the LH2 Antenna Complex of Purple Bacteria The Journal of Physical Chemistry B. 104: 4519-4528. DOI: 10.1021/Jp9939930  0.614
2000 Tretiak S, Middleton C, Chernyak V, Mukamel S. Bacteriochlorophyll and Carotenoid Excitonic Couplings in the LH2 System of Purple Bacteria The Journal of Physical Chemistry B. 104: 9540-9553. DOI: 10.1021/Jp001585M  0.607
2000 Tretiak S, Saxena A, Martin RL, Bishop AR. Interchain Electronic Excitations in Poly(phenylenevinylene) (PPV) Aggregates The Journal of Physical Chemistry B. 104: 7029-7037. DOI: 10.1021/Jp000397T  0.448
2000 Schulz M, Tretiak S, Chernyak V, Mukamel S. Size Scaling of Third-Order Off-Resonant Polarizabilities. Electronic Coherence in Organic Oligomers Journal of the American Chemical Society. 122: 452-459. DOI: 10.1021/Ja991074H  0.369
2000 Ern J, Bens A, Martin H-, Mukamel S, Schmid D, Tretiak S, Tsiper E, Kryschi C. Femtosecond reaction dynamics of a photochromic dithienylethene derivative Journal of Luminescence. 87: 742-744. DOI: 10.1016/S0022-2313(99)00382-8  0.354
2000 Minami T, Tretiak S, Chernyak V, Mukamel S. Frenkel-exciton Hamiltonian for dendrimeric nanostar Journal of Luminescence. 87: 115-118. DOI: 10.1016/S0022-2313(99)00242-2  0.399
2000 Tretiak S, Saxena A, Martin RL, Bishop AR. CEO/semiempirical calculations of UV–visible spectra in conjugated molecules Chemical Physics Letters. 331: 561-568. DOI: 10.1016/S0009-2614(00)01009-5  0.46
2000 Chernyak V, Tretiak S, Mukamel S. Electronic versus vibrational optical nonlinearities of push-pull polymers Chemical Physics Letters. 319: 261-264. DOI: 10.1016/S0009-2614(00)00115-9  0.609
2000 Piryatinski A, Tretiak S, Chernyak V, Mukamel S. Simulations of two-dimensional femtosecond infrared photon echoes of glycine dipeptide Journal of Raman Spectroscopy. 31: 125-135. DOI: 10.1002/(Sici)1097-4555(200001/02)31:1/2<125::Aid-Jrs503>3.0.Co;2-O  0.558
2000 Tretiak S, Saxena A, Martin RL, Bishop AR. CEO/semiempirical calculations of UV-visible spectra in conjugated molecules Chemical Physics Letters. 331: 561-568.  0.347
1999 Chernyak V, Poliakov EY, Tretiak S, Mukamel S. Two-exciton states and spectroscopy of phenylacetylene dendrimers The Journal of Chemical Physics. 111: 4158-4168. DOI: 10.1063/1.479714  0.62
1999 Tsiper EV, Chernyak V, Tretiak S, Mukamel S. Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base The Journal of Chemical Physics. 110: 8328-8337. DOI: 10.1063/1.478743  0.639
1999 Poliakov EY, Chernyak V, Tretiak S, Mukamel S. Exciton-scaling and optical excitations of self-similar phenylacetylene dendrimers The Journal of Chemical Physics. 110: 8161-8175. DOI: 10.1063/1.478730  0.593
1999 Ern J, Bens A, Martin H, Mukamel S, Schmid D, Tretiak S, Tsiper E, Kryschi C. Reaction dynamics of photochromic dithienylethene derivatives Chemical Physics. 246: 115-125. DOI: 10.1016/S0301-0104(99)00183-4  0.368
1999 Tretiak S, Chernyak V, Mukamel S. Electronic screening in second order optical polarizabilities of elongated Donor/Acceptor polyenes Chemical Physics. 245: 145-163. DOI: 10.1016/S0301-0104(99)00129-9  0.567
1999 Tsiper E, Chernyak V, Tretiak S, Mukamel S. Ground-state density-matrix algorithm for excited-state adiabatic surfaces: application to polyenes Chemical Physics Letters. 302: 77-84. DOI: 10.1016/S0009-2614(99)00025-1  0.615
1998 Chernyak V, Poliakov EY, Tretiak S, Mukamel S. Localized Optical Excitations and Two-Exciton Spectroscopy of Phenylacetylene Dendrimers Mrs Proceedings. 543. DOI: 10.1557/Proc-543-327  0.602
1998 Tretiak S, Chernyak V, Mukamel S. Localized Electronic Excitations in Phenylacetylene Dendrimers The Journal of Physical Chemistry B. 102: 3310-3315. DOI: 10.1021/Jp980745F  0.618
1998 Tretiak S, Chernyak V, Mukamel S. Real-space analysis of electronic excitations in free-base (H2P) and magnesium (MgP) porphins Chemical Physics Letters. 297: 357-364. DOI: 10.1016/S0009-2614(98)01110-5  0.625
1998 Tretiak S, Chernyak V, Mukamel S. Origin, scaling, and saturation of second order polarizabilities in donor/acceptor polyenes Chemical Physics Letters. 287: 75-82. DOI: 10.1016/S0009-2614(98)00156-0  0.574
1998 Tretiak S, Chernyak V, Mukamel S. Excited electronic states of carotenoids: Time-dependent density-matrix-response algorithm International Journal of Quantum Chemistry. 70: 711-727. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<711::Aid-Qua17>3.0.Co;2-4  0.63
1997 Meier T, Tretiak S, Chernyak V, Mukamel S. Electronic-oscillator analysis of femtosecond four-wave mixing in conjugated polyenes Physical Review B. 55: 4960-4977. DOI: 10.1103/Physrevb.55.4960  0.573
1997 Tretiak S, Chernyak V, Mukamel S. Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids Journal of the American Chemical Society. 119: 11408-11419. DOI: 10.1021/Ja9720164  0.617
1996 Tretiak S, Chernyak V, Mukamel S. Recursive density‐matrix‐spectral‐moment algorithm for molecular nonlinear polarizabilities The Journal of Chemical Physics. 105: 8914-8928. DOI: 10.1063/1.472621  0.574
1996 Tretiak S, Chernyak V, Mukamel S. Collective electronic oscillators for nonlinear optical response of conjugated molecules Chemical Physics Letters. 259: 55-61. DOI: 10.1016/0009-2614(96)00790-7  0.598
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