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Sergei Tretiak
Publications
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Updated 09/2021
2021
H.-H. Huang, H. Tsai, R. Raja, S.-L. Lin, D.
Ghosh, C.-H. Hou, J.-J. Shyue, S. Tretiak, C.-Y. Chang, W. Nie, K.-F. Lin and L.
Wang, “Robust un-encapsulated perovskite solar cells
protected by fluorinated fullerene electron transporting layer” ACS Energy Lett., 6, 3376 – 3385 (2021).
B. M. Weight, A. E. Sifain, B. J. Gifford, D.
Kilin, S. Kilina, and S. Tretiak, “Coupling between Emissive-Defects of Carbon Nanotubes:
Modeling Insights” J. Phys. Chem. Lett., 12, 7846 – 7853 (2021).
Y. Han, K. Iduoku, B. Rasulev, A. Leontyev, E.
Hobbie, S. Tretiak, S. Kilina, and D. Kilin, “Hot Carrier Dynamics at Ligated Silicon (111)
Surfaces: a computational study” J. Phys. Chem. Lett., 12, 7504 – 7511 (2021).
R. Zubatyuk, B. Nebgen, J. S. Smith, S. Tretiak
and O. Isayev, “Teaching neural network to attach and detach electrons
from molecules” Nature Comm., 12, 4870 (2021).
S. G. Lewis, D. Ghosh, K. L. Jensen, D.
Finkenstadt, A. Shabaev, S. Lambrakos, F. Liu, W. Nie, L. Zhou, J. J. Crochet,
N. Moody, A. D. Mohite, S. Tretiak, and A. J. Neukirch, “Cesium Coated Halide Perovskites as a Photocathode
Material: Modeling Insights” J. Phys. Chem. Lett., 12, 6269 – 6276 (2021).
M. Kulichenko, J. S. Smith, B. Nebgen, N. Fedik,
A. I. Boldyrev, N. Lubbers, K. Barros and S. Tretiak, “The rise of neural networks for materials and chemical
dynamic” J. Phys. Chem. Lett., (Perspectives, journal cover page) 12, 6227 – 6244 (2021)/
Journal cover page: PDF file [5Mb]
A. E. Sifain, L. Lystrom, R. Messerly, J. S.
Smith, B. Nebgen, K. Barros, S. Tretiak, N. Lubbers, and B. J. Gifford, “Predicting Phosphorescence and Inferring Wavefunction
Localization with Machine Learning” Chem. Sci., 12, 10207 – 10217 (2021).
T. Zubatuk, B. Nebgen, Ni. Lubbers, J. S. Smith,
R. Zubatuk, G. Zhou, C. Koh, K. Barros, O. Isayev, and S. Tretiak, “Machine Learned Hückel Theory: Interfacing Physics and
Deep Neural Networks” J. Chem. Phys., 154, 244108 (2021).
L. Alfonso-Hernandez, N. Oldani, S. Athanasopoulos,
J. M. Lupton, S. Tretiak, and S. Fernandez-Alberti, “Photoinduced Energy Transfer in Linear Guest-Host Chromophores:
A Computational Study” J. Phys. Chem. A, 125, 5303 – 5313 (2021).
H. Song, Y. Nam, D. Keefer, M. Garavelli, S.
Mukamel, and S. Tretiak, “Non-adiabatic Molecular Dynamics Study of the
Relaxation Pathways of Photoexcited Cyclooctatetraene” J. Phys. Chem. Lett., 12, 5716 – 5722 (2021).
N. V. Tkachenko, V. K. Vyas, M. Wills, J. S.
Smith, S. Tretiak and P. A. Dub, “Enantioselectivity in the Noyori−Ikariya Asymmetric Transfer Hydrogenation of Ketones” Organometallics, 40, 1402 – 1410 (2021).
H. Song, V. M. Freixas, S. Fernandez-Alberti, A.
J. White, Y. Zhang, S. Mukamel, N. Govind and S. Tretiak, “An Ab-Initio Multiple Cloning for Non-Adiabatic Excited-State
Molecular Dynamics in NWChem” J. Chem. Theory Comput., 17, 3629 – 3643 (2021).
A. Sheely, B. Gifford, S. Tretiak, and A. Bishop, “Tunable Optical Features of Graphene Quantum Dots from
Edge Functionalization” J. Phys. Chem. C, 125, 9244 – 9252 (2021).
D. Keefer, V. M. Freixas, H. Song, S. Tretiak,
S. Fernandez-Alberti, and S. Mukamel, “Monitoring Molecular Vibronic Coherences in a
Bichromophoric Molecule by Ultrafast X–Ray Spectroscopy” Chem. Sci., 12, 5286 – 5294 (2021).
Y. Zhou, K. Fernando, J. Wan, F. Liu, S.
Shrestha, J. Tisdale, H. Tsai, S. Tretiak, H. Huang and W. Nie, “Millimeter-Size All-inorganic Perovskite Crystalline
Thin Film Grown by Chemical Vapor Deposition” Adv. Func. Mat., 31, 2101058 (2021).
V. M. Freixas, A. J. White, T. Nelson, H. Song,
D. V. Makhov, D. Shalashilin, S. Fernandez-Alberti and S. Tretiak, “Non-Adiabatic Excited State Molecular Dynamics
Methodologies: Comparison and Convergence” J. Phys. Chem. Lett., (Perspectives, journal cover page) 12, 2970 – 2982 (2021).
Journal cover page: PDF file [2Mb]
B. M. Weight, B. J. Gifford, S. Tretiak, and S.
Kilina, “Interplay between Electrostatic Properties of
Molecular Adducts and Their Positions at Carbon Nanotubes” J. Phys. Chem. C, 125, 4785 – 4793 (2021).
N. V. Tkachenko, J. Sud, Y. Zhang, S. Tretiak,
P. M. Anisimov, A. T. Arrasmith, P. J. Coles, L. Cincio, and P. A. Dub, “Correlation-Informed Permutation of Qubits for
Reducing Ansatz Depth in the Variational Quantum Eigensolver” Phys. Rev. X Quantum, 2, 020337 (2021).
J. S. Smith, B. Nebgen, N. Mathew, J. Chen, N.
Lubbers, L. Burakovsky, S. Tretiak, H. Ah Nam, T. Germann, S. Fensin, K. Barros, “Automated discovery of a robust interatomic potential
for aluminum” Nature Comm., 12, 1257 (2021).
PDF file [2Mb]
S. M. Mniszewski, P. A. Dub, S.Tretiak, P.
M.Anisimov, Y. Zhang and C.F. A. Negre, “Reduction of the molecular hamiltonian matrix using
quantum community detection” Sci. Rep., 11, 4099 (2021).
PDF file [3Mb]
S. Halaby, M. Martynowycz, Z. Zhu, S. Tretiak, A.
Zhugayevych, T. Gonen, M. Seifrid, “Microcrystal Electron Diffraction for Molecular Design
of Functional Non-Fullerene Acceptor Structures” Chem. Mater., 33, 966 – 977 (2021).
PDF file [4Mb]
F. Liu, M. A. Hoffbauer, S. Lewis, A. J. Neukirch, V. Pavlenko, H. Tsai, W. Nie,
J. Even, S. Tretiak, P. M. Ajayan, M. G. Kanatzidis, J. Crochet, N. A. Moody, J.-C.
Blancon and A. D. Mohite, “Highly efficient photoelectric effect in halide
perovskites for regenerative electron sources” Nature Comm., 12, 673 (2021).
PDF file [2Mb]
C. M. Perez, D. Ghosh, O. Prezhdo, S. Tretiak, A.
Neukirch, “Excited-State Properties of Defected Halide Perovskite
Quantum Dots: Insights from Computation” J. Phys. Chem. Lett., 12, 1005 – 1011 (2021).
PDF file [3Mb]
Y. Zheng, B. M. Weight, A. C. Jones, V.
Chandrasekaran, B. J. Gifford, S. Tretiak, S. K. Doorn, H. Htoon, “Photoluminescence Dynamics Defined by Exciton Trapping
Potential of Coupled Defect-States in DNA-Functionalized Carbon Nanotubes” ACS Nano, 15, 923 – 933 (2021).
PDF file [3Mb]
B. Rodriguez-Hernandez, T. Nelson, N. Oldani, A.
Martinez-Mesa, L. Uranga-Pina, Y. Segawa, S. Tretiak, K. Itami, and S.
Fernandez-Alberti, “Exciton spatial dynamics and self-trapping in carbon
nanocages” J. Phys. Chem. Lett., 12, 224 – 231 (2021).
PDF file [2Mb]
L. Yan, T. Bo, B.-T. Wang, S. Tretiak, and L.
Zhou, “Single-Layer Dititanium Oxide Ti2O MOene:
Multifunctional Promises for Electride, Anode Materials, and Superconductor” J. Phys. Chem. Lett., 12, 494 – 500 (2021).
PDF file [4Mb]
A. De Sio, E. Sommer, X. T. Nguyen, L. Gross, D.
Popović, B. Nebgen, S. Fernandez-Alberti, S. Pittalis, C. A. Rozzi, E. Molinari,
E. Mena-Osteritz, P. Bäuerle, T. Frauenheim, S. Tretiak, and C. Lienau, “Intrinsic Limits of Defect-State Photoluminescence
Dynamics in Functionalized Carbon Nanotubes” Nature Nanotech, 16, 63 – 68 (2021).
PDF file [3Mb]
2020
V. M. Freixas, T. Nelson, D. Ondarse-Alvarez, P.
Nijjar, A. Mikhailovsky, G. C. Bazan, S. Fernandez-Alberti, and S. Tretiak, “Experimental and theoretical study of energy transfer
in a chromophore triad: What makes modeling dynamics successful?” J. Chem. Phys., 153, 244114 (2020).
PDF file [2Mb]
A. Mukazhanova, W. Malone, H. Negrin-Yuvero, S.
Fernandez Alberti, S. Tretiak, and S. Sharifzadeh, “Photoexcitation Dynamics in Peryelene Diimide Dimers” J. Chem. Phys., 153, 244117 (2020).
A. Teplukhin, B. K. Kendrick, S. Tretiak, and P.
A. Dub, “Electronic structure with direct diagonalization on a
D-Wave quantum annealer” Sci. Rep., 10, 20753 (2020).
PDF file [1Mb]
H. Negrin-Yuvero, V. M. Freixas, B.
Rodriguez-Hernandez, G. Rojas-Lorenzo, S. Tretiak, A. Bastida, and S.
Fernandez-Alberti, “Photoinduced dynamics with constrained vibrational
motion: FrozeNM algorithm” J. Chem. Theory Comput., 16, 7289 – 7298 (2020).
PDF file [2Mb]
D. Ghosh, D. Acharya, L. Pedesseau, C. Katan, J.
Even, S. Tretiak and A. J. Neukirch, “Charge Carrier Dynamics in Two-Dimensional Hybrid
Perovskites: Dion-Jacobson vs. Ruddlesden-Popper Phases”J. Mat. Chem. A, (journal cover page) 8, 22009 – 22022 (2020).
PDF file [1Mb]
Journal cover page: PDF file [1Mb]
M. A. Jabed, N. Dandu, S. Tretiak, and S. Kilina, “Passivating Nucleobases Bring Charge Transfer
Character to Optically Active Transitions in Small Silver Nanoclusters” J. Phys. Chem. A, 124, 8931 – 8942 (2020).
PDF file [3Mb]
H. Song, S. A. Fischer, Y. Zhang, C. J. Cramer, S. Mukamel, N. Govind, and S. Tretiak, “First Principles Non-Adiabatic Excited-State Molecular
Dynamics in NWChem Software” J. Chem. Theory Comput., 16, 6418 – 6427 (2020).
PDF file [9Mb]
S. Shrestha, H. Tsai, M. Yoho, D. Ghosh, Y. Lei,
F. Liu, J. Baldwin, S. Xu, A. J. Neukirch, Se. Tretiak, D. Vo, and W. Nie, “The Role of Metal-Semiconductor Interface in Hybrid
Perovskite Devices for High-Performance Radiation Photon Counting” ACS Appl. Mater. Interfaces, 12, 45533 – 45540 (2020).
PDF file [2Mb]
L. T. Mix, D. Ghosh, J. Tisdale, M.-C. Lee, K.
R. O’Neal, N. Sirica, A. Neukirch, W. Nie, R. P. Prasankumar, S. Tretiak, and D.
Yarotski, “Hot Carrier Cooling and Recombination Dynamics of
Chlorine Doped Hybrid Perovskite Single Crystals” J. Phys. Chem. Lett., 11, 8430 – 8436 (2020).
PDF file [3Mb]
B. J. Gifford, S. Kilina,
A. Saha, X. He, Y. Kim, H. Htoon,
S. K. Doorn, and S. Tretiak, “Controlling Defect-State Emission in Covalently
Functionalized Single-Walled Carbon Nanotubes” Acc. Chem. Res., 53, 1791 – 1801 (2020).
PDF file [4Mb]
G. T. Craven, N. Lubbers, K. Barros, and S.
Tretiak, “Machine learning approaches for structural and
thermodynamic properties of a Lennard-Jones fluid” J. Chem. Phys., 153, 104502 (2020).
PDF file [1Mb]
W. Malone, B. Nebgen, A. White, Y. Zhang, H.
Song, J. Bjorgaard, A. Sifain, B. Rodriguez-Hernandez, S. Fernandez-Alberti, A.
E. Roitberg, T. Nelson, and S. Tretiak, “NEXMD Software Package for Non-adiabatic Excited State
Molecular Dynamics Simulations” J. Chem. Theory Comput., 16, 5771 – 5783 (2020).
PDF file [4Mb]
L. Alfonso-Hernandez, S. Athanasopoulos, S.
Tretiak, A. Bastida, and S. Fernandez-Alberti, “Vibrational energy redistribution during
donor-acceptor electronic energy transfer: criteria to identify subsets of
active normal modes” Phys. Chem. Chem. Phys., 22, 18454 – 18466 (2020).
PDF file [4Mb]
G. Zhou, B. Nebgen, N. Lubbers, A. M. N.
Niklasson, and S. Tretiak, “GPU-Accelerated Semi-Empirical Born Oppenheimer
Molecular Dynamics using PyTorch” J. Chem. Theory Comput., 16, 4951 – 4962 (2020).
PDF file [1Mb]
B. Rodríquez-Hernández, N. Oldani, A.
Martínez-Mesa, L. Uranga-Piña, S. Tretiak and S. Fernandez-Alberti, “Photoexcited energy relaxation and vibronic couplings
in π-conjugated carbon nanorings” Phys. Chem. Chem. Phys., 22, 15321 – 15332 (2020).
PDF file [5Mb]
K. L. Jensen, A. Shabaev, S. G. Lambrakos, D.
Finkenstadt, J. J. Petillo, A. M. Alexander, J. Smedley, N. A. Moody, H.
Yamaguchi, F. Liu, A. J. Neukirch, and S. Tretiak, “An Extended Moments Model of Quantum Efficiency for
Metals and Semiconductors” J. Appl. Phys., 128, 015301 (2020).
PDF file [4Mb]
F. Liu, M. Yoho, H. Tsai, K. Fernando, J.
Tisdale, S. Shrestha, K. Baldwin, A. Mohite, S. Tretiak, D. T. Vo, and W. Nie, “The working principle of hybrid perovskite gamma-ray
photon counter” Mater. Today, 37, 27 – 34 (2020).
PDF file [2Mb]
K. L. Jensen, A. Shabaev, S. G. Lambrakos, D.
Finkenstadt, N. A. Moody, A. J. Neukirch, S. Tretiak, D. A. Shiffler, and J. J.
Petillo, “Analytic Model of Electron Transport Through and Over
Non-Linear Barriers” J. Appl. Phys., 127, 235301 (2020).
PDF file [3Mb]
V. M. Freixas, N. Oldani, R. Franklin-Mergarejo,
S. Tretiak, and S. Fernandez-Alberti, “Electronic energy relaxation in a photoexcited fully
fused edge sharing carbon nanobelt” J. Phys. Chem. Lett., 11, 4711 – 4719 (2020).
PDF file [5Mb]
G. T. Craven, N. Lubbers, K. Barros, and S.
Tretiak, “Ex Machina Determination of Structural Correlation
Functions” J. Phys. Chem. Lett., 11, 4372 – 4378 (2020).
PDF file [2Mb]
V. M. Freixas, S. Tretiak, D. V. Makhov, D. V.
Shalashilin and S. Fernandez-Alberti, “Vibronic quantum beating between electronic excited
states in a heterodimer” J. Phys. Chem. B, 124, 93992 – 4001 (2020).
PDF file [4Mb]
D. Ghosh, E. Welch, A. Neukirch, A. Zakhidov and
S. Tretiak, “Polarons in Halide Perovskites: A Perspective” J. Phys. Chem. Lett, (Review, journal cover page) 11, 3271 – 3286 (2020).
PDF file [6Mb]
Journal cover page: PDF file [3Mb]
J. S. Smith, R. Zubatiuk, B. Nebgen, N. Lubbers,
K. Barros, A. E. Roitberg, O. Isayev, and S. Tretiak, “ANI-1ccx and ANI-1x data sets, coupled-cluster and
density functional theory properties for organic molecules” Sci. data, 7, 134 (2020).
PDF file [2Mb]
D. Ghosh, A. Neukirch, and S. Tretiak, “Optoelectronic Properties of Two-Dimensional Bromide
Perovskites: Influences of Spacer Cations” J. Phys. Chem. Lett, 11, 2955 – 2964 (2020).
PDF file [3Mb]
J. Liu, Y. Li, Y. Xuan, L. Zhou, H. Lin, Q. Zhang,
H. Wang, Y. Gu, S. Tretiak, S. Feng, and L. Wang, “Multifunctional cellulose nanocrystals as high-efficiency
immobilizer for durable Li-S batteries” ACS Appl. Mater. Interfaces, 12, 17592 – 17601 (2020).
PDF file [6Mb]
Y. Zhang, L. Li, S. Tretiak, and T. Nelson, “Non-Adiabatic Excited-State Molecular Dynamics for
Open-Shell Systems” J. Chem. Theory Comput., 14, 2053 – 2064 (2020).
PDF file [1Mb]
L. Collins, E. S. Muckley, H. Tsai, D. Ghosh, A.
J. Neukirch, S. Tretiak, S. V. Kalinin,
W. Nie, and I. N. Ivanov, “Correlation of Spatiotemporal Dynamics of Polarization
and Charge Transport in Blended Hybrid Organic-Inorganic Perovskites on Macro-
and Nanoscales” ACS Appl. Mater. Interfaces, 12, 15380 – 15388 (2020).
PDF file [2Mb]
H. Tsai, F. Liu, J. Baldwin, B. Scott, S.
Tretiak, D. T. Vo, J. Strzalka, and W. Nie, “A sensitive and robust thin-film x-ray detector using
2D layered perovskite diodes” Sci. Adv., 6, eaay0815 (2020).
PDF file [2Mb]
Related: Chosen by Physics World editorial team as one of its “Top 10 Breakthroughs of the Year” https://physicsworld.com/a/physics-world-announces-its-breakthrough-of-the-year-finalists-for-2020/
J. T. Tisdale, M. Yoho, H. Tsai, S. Shrestha, K.
Fernando, J. K. Baldwin, S. Tretiak, D. Vo and W. Nie, “Methylammonium Lead Tribromide Single Crystal
Detectors Towards Robust Gamma-Ray Photon Sensing” Adv. Opt. Mater., 8, 2000233 (2020).
PDF file [2Mb]
Y. Kim, S. Goupalov, B. M. Weight, B. J.
Gifford, X. He, A. Saha, M. Kim, G. Ao,
Y. Wang, M. Zheng, S. Tretiak, S.
K. Doorn, and H. Htoon, “Hidden Fine Structure of Quantum Defects Revealed by
Single Nanotube Magneto-Photoluminescence” ACS Nano, 14, 3451 – 3460 (2020).
PDF file [4Mb]
N. Rybin, D. Ghosh, J. Tisdale, S. Shresta, M.
Yoho, D. Vo, JC. Katan, J. Even, W. Nie, A. J. Neukirch, and S. Tretiak, “Effects of Chlorine Mixing on Optoelectronics, Ion
Migration, and Gamma-Ray Detection in Bromide Perovskites” Chem. Mater., 32, 1854 – 1863 (2020).
PDF file [2Mb]
T. Nelson, A. White, J. Bjorgaard, A. Sifain, Y.
Zhang, B. Nebgen, S. Fernandez-Alberti, D. Mozyrsky, A. Roitberg and S. Tretiak, “Non-adiabatic Excited-State Molecular Dynamics: Theory
and Applications for Modeling Photophysics in Extended Molecular Materials” Chem. Rev., 120, 2215 – 2287 (2020).
PDF file [20Mb]
L. Zhou, H. Dong and S. Tretiak, “Recent advances of novel ultrathin two-dimensional
silicon carbides from a theoretical perspective” Nanoscale (Review), 12, 4269 – 4282 (2020).
PDF file [3.4Mb]
H. Tsai, C. Liu, E. Kinigstein, M. Li, S.
Tretiak, M. Cotlet, X. Ma, X. Zhang, and W. Nie, “Critical role of organic spacers for bright light
emitting diodes from 2D layered perovskires” Adv. Sci., 7, 1903202 (2020).
PDF file [4Mb]
B. Traore, L. Pedesseau, J.-C. Blancon, S.
Tretiak, A. D. Mohite, J. Even, C. Katan, and M. Kepenekian, “Importance of Vacancies and Doping in the
Hole-Transporting Nickel Oxide Interface with Halide Perovskites” ACS Appl. Mater. Interfaces, 12, 6633 – 6640 (2020).
PDF file [2Mb]
2019
N. Canicoba, N. Zagni, F. Liu, K. Fernando, H.
Belleza, B. Traore, R. Rogel, H. Tsai, L. L. Brizoual, W. Nie, J. Crochet, S.
Tretiak, C. Katan, J. Even, M. Kanatzidis, B. Alphenaar, J.-C. Blancon, M.
Alam, and A. D. Mohite, “Halide perovskite high-k field-effect transistors with
dynamically reconfigurable ambipolarity” ACS Mater. Lett., 1, 633 – 640 (2019).
Y. Zhang, T. Nelson, and S. Tretiak, “Atomistic Simulations of Plasmon Mediated
Photochemistry” ACS Symposium Series, Vol. 1331, Ch. 11, 239 – 256 (2019).
B. J. Gifford, A. Saha, B. M. Weight, X. He,
G. Ao, M. Zheng, H. Htoon, S. Kilina, S. K. Doorn, and S. Tretiak, “Mod(n-m,3) Dependence of Defect-State Emission Bands
in Aryl Functionalized Carbon Nanotubes” Nano Lett., 19, 8503 – 8509 (2019).
J. Leveillee, C. Katan, J. Even, D. Ghosh, W.
Nie, A. D. Mohite, S. Tretiak, A. Schleife, and A. J. Neukirch, “Tuning electronic structure in layered hybrid
perovskites with organic spacer substitution” Nano Lett., 19, 8732 – 8740 (2019).
Y. Zhang, T. Nelson, and S. Tretiak, “Non-adiabatic molecular dynamics of molecules in the
presence of strong light-matter interactions” J. Chem. Phys., 151, 154109 (2019).
B. J. Gifford, X. He, M. Kim, A. Saha, Y. Wang,
H. Htoon, S. Kilina, S. K. Doorn, and S. Tretiak, “Optical Effects of Divalent Functionalization of Carbon Nanotubes” Chem. Mater., 31, 6950 – 6961 (2019).
Related BES Highlight: PDF file [300k]
D. Ghosh, D. Acharya, L. Zhou, O. V. Prezhdo, S.
Tretiak, and A. J. Neukirch, “Lattice Expansion in Hybrid Perovskites: Effect on
Optoelectronic Properties and Charge Carrier Dynamics” J. Phys. Chem. Lett, 10, 5000 – 5007 (2019).
H. Phan, T. J. Kelly, E. Jarvis, A. Zhugayevych,
G. C. Bazan, T.-Q. Nguyen, and S. Tretiak, “Tuning Optical Properties of Conjugated Molecules by
Lewis Acids: Insights from electronic structure modeling” J. Phys. Chem. Lett., 10, 4632 – 4638 (2019).
L. Zhou, C. Katan, W. Nie, H. Tsai, L.
Pedesseau, J. J. Crochet, J. Even, A. D. Mohite, S. Tretiak, and A. J. Neukirch, “Cation Alloying Delocalizes Polarons in Lead-halide
Perovskites” J. Phys. Chem. Lett., 10, 3516 – 3524 (2019).
J. S. Smith, B. T. Nebgen, R. Zubatyuk, N.
Lubbers, C. Devereux, K. Barros, S. Tretiak, O. Isayev, and A. E. Roitberg, “Approaching coupled cluster accuracy with a
general-purpose neural network potential through transfer learning” Nature Comm, 10, 2903 (2019).
N. V. Tukachev, D. R. Maslennikov, A. Yu.
Sosorev, S. Tretiak, and A. Zhugayevych, “Ground state geometry and vibrations of polyphenylene
vinylene oligomers” J. Phys. Chem. Lett., 10, 3232 – 3239 (2019).
A. E. Sifain, L. Wang, S. Tretiak, and O. V.
Prezhdo, “Numerical Tests of Coherence-Corrected Surface Hopping
Methods Using a Donor-Bridge-Acceptor Model System” J. Chem. Phys., 150, 194104 (2019).
X. He, L. Sun, B. Gifford, S. Tretiak, A.
Piryatinski, X. Li, H. Htoon, and S. K. Doorn, “Intrinsic Limits of Defect-State Photoluminescence
Dynamics in Functionalized Carbon Nanotubes” Nanoscale, 11, 9125 – 9132 (2019).
PDF file [2Mb]
V. M. Freixas, D. Ondarse-Alvarez, S. Tretiak,
D. Makhov, D. Shalashilin and S. Fernandez-Alberti, “Photoinduced non-adiabatic energy transfer quantum
pathways in dendrimer building blocks” J. Chem. Phys. 150, 124301
(2019).
S. K. Doorn, H. Htoon, and S. Tretiak, “Photophysics and Quantum Emission Behaviors of
Covalently-Introduced Defects in Single-Wall Carbon Nanotubes” Chapter in a Book "Optical Properties of
Carbon Nanotubes: A Volume Dedicated to the Memory of Professor Mildred
Dresselhaus" Vol. 10, Ch. 12, World Scientific (2019).
2018
D. Ondarse-Alvarez, N. Oldani, A. E. Roitberg,
V. Kleiman, S. Tretiak, and S. Fernandez-Alberti, “Energy transfer and spatial scrambling of an exciton in a conjugated
dendrimer” Phys. Chem. Chem.
Phys. 20, 29648 – 29660 (2018).
PDF file [5Mb]
D. Ondarse-Alvarez, T. R. Nelson, J. M. Lupton,
S. Tretiak, and S. Fernandez- Alberti, “Let
Digons be Bygones: The Fate of Excitons in Curved pi-systems” J. Phys.
Chem. Lett. 9, 7123 – 7129
(2018).
A. J. Neukirch, I. I.
Abate, L. Zhou, W. Nie, H. Tsai, L. Pedesseau, J. Even, J. J. Crochet, A. D.
Mohite, C. Katan and S. Tretiak, “Geometry Distortion and Small Polaron
Binding Energy Changes with Ionic Substitution in Halide Perovskites” J.
Phys. Chem. Lett. 9, 7130 – 7136
(2018).
A. E. Sifain, B. J. Gifford, D. W. Gao, L.
Lystrom, T. R. Nelson and S. Tretiak, “NEXMD
Modeling of Photoisomerization Dynamics of 4-Styrylquinoline” J. Phys.
Chem. A, 122, 9403 – 9411 (2018).
L. Zhou, Y. Zhang, Z. Zhuo, A. J. Neukirch and S.
Tretiak, “Interlayer-Decoupled Sc-Based
Mxene with High Carrier Mobility and Strong Light-Harvesting Ability” J.
Phys. Chem. Lett. 9, 6915 – 6920
(2018).
J. T. Gluckert, L. Adamska, W. Schinner, M. S.
Hofmann, S. K. Doorn, S. Tretiak, and A. Hogele, “Dipolar and charged localized excitons in carbon nanotubes” Phys.
Rev. B, 98, 195413 (2018).
A. Saha, B. J. Gifford, X. He, G. Ao, M. Zheng,
H. Kataura, H. Htoon, S. Kilina, S. Tretiak, S. K. Doorn “Narrow-band single-photon emission through selective aryl
functionalization of zigzag carbon nanotubes” Nature Chem, 10, 1089 – 1095 (2018).
J. Leveillee, C. Katan, L. Zhou, J. Even, A. D.
Mohite, S. Tretiak, A. Schleife, and A. J. Neukirch, “Influence of pi-conjugated cations and halogen substitution on the
optoelectronic and excitonic properties of layered hybrid perovskites” Phys.
Rev. Mat. 2, 105406 (2018).
B. Nebgen, N. Lubbers, J. S. Smith, A. Sifain,
A. Y. Lokhov, O. Isayev, A. E. Roitberg, K. Barros, and S. Tretiak, “Transferable Dynamic Molecular Charge
Assignment Using Deep Neural Networks” J. Chem. Theory Comput., 14, 4687 (2018).
M. Kepenekian, B. Traore, J.-C. Blancon, L.
Pedesseau, H. Tsai, W. Nie, C. C. Stoumpos, M. G. Kanatzidis, J. Even, A. D.
Mohite, S. Tretiak, and C. Katan, “Concept
of lattice mismatch and emergence of surface states in 2D hybrid perovskite
quantum wells” Nano Lett, 118,
5603 –
5609 (2018).
PDF file [4Mb]
A. Sifain, N. Lubbers, B. Nebgen, J. S. Smith,
A. Y. Lokhov, O. Isayev, A. E. Roitberg, K. Barros, and S. Tretiak, “Discovering a Transferable Charge
Assignment Model using Machine Learning” J. Phys. Chem. Lett. 9, 4495 – 4501 (2018).
PDF file [2Mb]
Y. Zhang, T. Nelson, S. Tretiak, H. Guo and G.
Schatz, “Plasmonic Hot-Carrier Mediated
Tunable Photochemical Reactions” ACS Nano, 12, 8415 – 8422 (2018).
PDF file [8Mb]
A. E. Sifain, J. A. Bjorgaard, T. R. Nelson, B.
T. Nebgen, A. J. White, B. J. Gifford, D. Gao, O. V. Prezhdo, S.
Fernandez-Alberti, A. E. Roitberg, S. Tretiak, “Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull Pi-Conjugated
Oligomers with the NEXMD Software” J. Chem. Theory Comput., 14, 3955 – 3966
(2018).
PDF file [3Mb]
X. He, K. A. Velizhanin, G. Bullard, Y. Bai,
J.-H. Olivier, N. F. Hartmann, B. J. Gifford, S. Kilina, S. Tretiak, H. Htoon,
M. J. Therien, S. K. Doorn, “Solvent and
Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube
sp3 Defect States” ACS Nano, 12,
8060 – 8070 (2018).
PDF file [2Mb]
B. Rodriguez-Hernandez, D. Ondarse-Alvarez, N.
Oldani, A. Martınez-Mesa, L.
Uranga-Pinna, S. Tretiak, and S. Fernandez-Alberti, “Modification of optical properties and excited state dynamics by
linearizing cyclic paraphenylene chromophores”, J. Phys. Chem. C, 122, 16639 – 16648 (2018).
PDF file [3Mb]
L. Lystrom, Y. Zhang, S. Tretiak, and T. Nelson,
“Site-Specific Photodecomposition in
Conjugated Energetic Materials”, J. Phys. Chem. A, 122, 6055 – 6061 (2018).
PDF file [2Mb]
V. M. Freixas S. Fernandez-Alberti, S. Tretiak,
D. Shalashilin “Ab Initio Multiple
Cloning approach for photoinduced dynamics in conjugated molecules” Phys.
Chem. Chem. Phys. 20, 17762 – 17772
(2018).
PDF file [3Mb]
K. Liu, H. Li, S. Tretiak, V. Chernyak, “Solvent Effects and Charge Transfer States
in Organic Photovoltaics: a TDDFT study on the PCPDTBT:PCBM Low Band Gap
System”, J. Phot. Energy, 8,
032215 (2018).
PDF file [4Mb]
M. Park, A. J. Neukirch, S. E. Reyes-Lillo, M.
Lai, S. R. Ellis, D. Dietze, J. B. Neaton, P. Yang, S. Tretiak, and R. A.
Mathies, “Excited-State Vibrational
Dynamics Toward the Polaron in Methylammonium Lead Iodide (MAPbI3) Perovskite”
Nature Comm., 9, 2525 (2018).
PDF file [2Mb]
T. R. Nelson, D. Ondarse-Alvarez, N. Oldani, B.
Rodriguez-Hernandez, L. Alfonso-Hernandez, J. F. Galindo, V. D. Kleiman, S.
Fernandez-Alberti, A. E. Roitberg, S. Tretiak, “Coherent Exciton-Vibrational Dynamics and Energy Transfer in
Conjugated Organics” Nature Comm., 9, 2316 (2018).
J.-C. Blancon, A. V. Stier, H. Tsai, W. Nie, C.
C. Stoumpos, B. Traore, L. Pedesseau, M. Kepenekian, S. Tretiak, S. A. Crooker,
C. Katan, M. G. Kanatzidis, J. J. Crochet, J. Even and A. D. Mohite, “Scaling law for excitons in 2D perovskite
quantum wells”, Nature Comm., 9,
2254 (2018).
B. J. Gifford, A. E. Sifain, H. Htoon, S. K. Doorn, S. Kilina, S. Tretiak “Correction Scheme for Comparison of
Computed and Experimental Optical Transition Energies in Functionalized
Single-Walled Carbon Nanotubes” J. Phys. Chem. Lett. 9, 2460 – 2468
(2018).
A. Zhugayevych, O. Mazaleva, A. Naumov, S. Tretiak, “Lowest-Energy Crystalline Polymorphs of P3HT” J.
Phys. Chem. C, 122, 9141
– 9151 (2018).
PDF file [3.4Mb]
J. Zhang, J. Zhang, L. Zhou, C. Cheng, J. Liu, S. Tretiak, J. Lischner, F.
Giustino and S. Meng, “Universal
Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene”
Ang.
Chem. Int. Ed., 57, 4585
– 4589 (2018).
PDF
file [2Mb]
H. Tsai, R. Asadpour, J.-C. Blancon, C. Stoumpos, O. Durand, J. W. Strzalka, B.
Chen, R. Verduzco, P. M. Ajayan, S. Tretiak, J. Even, M. A. Alam, M. G.
Kanatzidis, W. Nie and A. D. Mohite, “Light-induced
lattice expansion leads to high-efficiency perovskite solar cells” Science,
360, 67 – 70 (2018).
PDF file [1Mb]
Related
Science Daily: PDF file [128k]
Related
Rice News: PDF file [200k]
B. Traore, L. Pedesseau, L. Assam, X. Che, J.-C. Blancon, H. Tsai, W. Nie, C.
C. Stoumpos, M. G. Kanatzidis, S. Tretiak, A. D. Mohite, J. Even, M.
Kepenekian, C. Katan, “Composite
nature of layered hybrid perovskites: Assessment on quantum and dielectric
confinements and type-I band alignment” ACS Nano, 12, 3321 – 3332 (2018).
PDF file [12Mb]
Y. Jiao, F. Ma, L. Zhou, Y. H. Ng, J. Bell, S. Tretiak and A. Du, “Ab initio study of two-dimensional
PdPS as an ideal light harvester and promising catalyst for hydrogen evolution
reaction” Mat. Today Energy, 7, 136 – 140 (2018).
L. Zhou, A. J. Neukirch, D. J. Vogel, D. S. Kilin, L. Pedesseau, M. A.
Carignano, A. D. Mohite, J. Even, C. Katan, S. Tretiak, “Density of States Broadening in CH3NH3PbI3 Hybrid Perovskites
Understood from ab initio Molecular Dynamics Simulations” ACS
Energy Lett., 3, 787
– 793 (2018).
PDF file [1.5Mb]
H. Tsai, W. Nie, J.-C. Blancon, C. Stoumpos, C. M. M. Soe, J. Yoo, J. Crochet,
S. Tretiak, J. Even, A. Sandhanala, G. Azzellino, R. Brenes, P. M. Ajayan, V.
Bulovic, S. D. Stranks, R. H. Friend, M. G. Kanatzidis, and A. D. Mohite, “Stable Light-Emitting Diodes Using
Phase-Pure Ruddlesden-Popper Layered Perovskites” Adv.
Mat., 30, 1704217
(2018).
PDF
file [2Mb]
J. A. Bjorgaard, D. Sheppard, S. Tretiak, and A. M. Niklasson, “Extended Lagrangian Excited State Molecular
Dynamics” J. Chem. Theory Comput.,
14, 799 – 806 (2018).
PDF file [2Mb]
W. Nie, H. Tsai, J.-C. Blancon, F. Liu, C. Stoumpos, B. Traore, M. Kopenekian,
O. Durand, C. Katan, S. Tretiak, J. Crochet, P. M. Ajayan, M. G. Kanatzidis, J.
Even and A. D. Mohite, “Critical
Role of Interface and Crystallinity on the Performance and Photostability of
Perovskite Solar Cell on Nickel Oxide” Adv. Mat., 30, 1703879 (2018).
PDF
file [2Mb]
B. J. Gifford, S. Kilina, H. Htoon, S. K. Doorn and S. Tretiak, “Exciton Localization and Optical
Emission in Aryl Functionalized Carbon Nanotubes” J.
Phys. Chem. C (Editor Choice, Cover page), 122, 1828 – 1838 (2018).
PDF file [3Mb]
Journal cover page: PDF file [2Mb]
Q. Cui, Y. Hu, C. Zhou, F. Teng, A. Zhugayevych, S. Tretiak,
T.-Q. Nguyen and G. C. Bazan, “Single
Crystal Microwires of p-DTS(FBTTh2)(2) and Their Use
in the Fabrication of Field-Effect Transistors and Photodetectors” Adv.
Func. Mat., 28, 1702073 (2018).
PDF
file [3Mb]
R. Nieman, H. Tsai, W. Nie, A J. A. Aquino, A. D. Mohite, S. Tretiak, H. Li,
and H. Lischka, “The Crucial Role
of Spacer Material on the Efficiency of Charge Transfer Processes in a
Donor-Acceptor Junction Organic Solar Cells” Nanoscale, 10, 451 – 459 (2018).
PDF
file [2Mb]
B. T. Nebgen, H. D. Magurudeniya, K. Kwock, B. Ringstrand, T. Ahmed, S.
Siefert, J.-X. Zhu, S. Tretiak and M. A. Firestone, “Design Principles and Multiscale
Simulations for Determining Nanostructure in Self-Assembling Ionic Liquids”
Faraday
Discussions, 206, 159
– 181 (2018).
PDF file [3Mb]
2017
M. A. Belyanchikov, E. S. Zhukova, S. Tretiak, A. Zhugayevych, M. Dressel, F.
Uhlig, J. Smiatek, M. Fyta, V. G. Thomas, and B. P. Gorshunov, “Vibrational States of Nano-Confined
Water Molecules in Beryl Investigated by First Principles Calculations and Optical
Experiments” Phys. Chem. Chem. Phys., 19,
30740 – 30748 (2017).
PDF
file [5Mb]
N. Oldani, S. K. Doorn, S. Tretiak, and S. Fernandez-Alberti, “Photoinduced Dynamics in
Cycloparaphenylenes: Planarization, Electron-Phonon Coupling, Localization and
Intra-Ring Migration of the Electronic Excitation” Phys.
Chem. Chem. Phys., 19,
30914 – 30924 (2017).
PDF
file [4Mb]
X. Ma, N. F. Hartmann, K. A. Velizhanin, J. K. S. Baldwin, L. Adamska, S.
Tretiak, S. K. Doorn, and H. Htoon “Multi-Exciton
Emission from Solitary Dopant States of Carbon Nanotubes” Nanoscale,
9, 16143 – 16148 (2017).
PDF
file [1.5Mb]
S. L. Brown, E. K. Hobbie, S. Tretiak, D. S. Kilin, “First Principles Study of Fluorescence in Silver Nanoclusters”
J.
Phys. Chem. C, 121,
23875 – 23885 (2017).
PDF file [2Mb]
X. He, B. Gifford, N. F. Hartmann, R. Ihly, X. Ma, S. Kilina, Y. Luo, K.
Shayan, S. Strauf, J. L. Blackburn, S. Tretiak, S. K. Doorn, and H. Htoon, “Low-Temperature Single Carbon
Nanotube Spectroscopy of sp(3) Quantum Defects” ACS Nano, 11, 10785 – 10796 (2017).
PDF file [4Mb]
P.-F. Liu, L. Zhou, S. Tretiak, and L.-M. Wu, “2D Hexagonal M3C2 (M = Zn, Cd, Hg)
Monolayer are Quantum Spin Hall Insulators and Dirac Cone Materials” J.
Mat. Chem. C, 5, 9181 – 9187 (2017).
PDF
file [2.6Mb]
T. Nelson, S. Fernandez-Alberti, A. Roitberg and S. Tretiak, “Electronic Delocalization,
Vibrational Dynamics, and Energy Transfer in Organic Chromophores” J.
Phys. Chem. Lett. (Perspective), 8, 3020 – 3031 (2017).
PDF file [4Mb]
L. Zhou, Z. Zhuo, L. Kou, A. Du, and S. Tretiak, “Computational Dissection of Two-dimensional Rectangular Titanium
Mononitride TiN: Auxetics and Promises for Photocatalysis” Nano
Lett., 17, 4466 –
4472 (2017).
PDF file [3Mb]
H. Tsai, W. Nie, Y.H. Lin, J.-C. Blancon, S. Tretiak, J. Even, G. Gupta, P. M.
Ajayan, and A. D. Mohite, “Effect
of precursor solution aging on the crystallinity and photovoltaic performance
of perovskite solar cells” Adv. Energy Mat., 7, 1602159 (2017).
PDF
file [2Mb]
F. Zheng, P. M. Shenai, S. Fernandez-Alberti, S. Tretiak, Y. Zhao, “Photoinduced intra- and
intermolecular energy transfer in Chlorophyll a Dimer” J.
Phys. Chem. B, 121, 5331
– 5339 (2017).
PDF file [3Mb]
R. Franklin-Mergarejo, T. Nelson, S. Tretiak, and S. Fernandez-Alberti, “Phonon Bottleneck and Long-Lived
Excited States in pi-Conjugated Pyrene Hoop” Phys. Chem. Chem. Phys., 19, 9478 – 9484 (2017).
PDF
file [3Mb]
S. Athanasopoulos, L. Alfonso-Hernandez, D. Beljonne, S. Fernandez-Alberti, S.
Tretiak, “Ultrafast Non-Forster
Intramolecular Donor-Acceptor Excitation Energy Transfer” J.
Phys. Chem. Lett., 8,
1688 – 1694 (2017).
PDF file [2Mb]
K. M. Pelzer, M. K. Y. Chan, A. Vazquez-Mayagoitia, L. E. Ratcliff, S. Tretiak,
R. A. Bair, S. K. Gray, T. Van Voorhis, R. E. Larsen, S. B. Darling, “Molecular Dynamics and Charge
Transport in Organic Photovoltaics: A Classical Approach to Modeling Electron
Transfer”, Chem. Sci., 8, 2597 – 2609 (2017).
PDF
file [1.3Mb]
J.-C. Blancon, H. Tsai, W. Nie, C. C. Stoumpos, L. Pedesseau, C. Katan, M.
Kepenekian, C. M. M. Soe, K. Appavoo, M. Y. Sfeir, S. Tretiak, P. M. Ajaya, M.
G. Kanatzidis, J. Even, J. J. Crochet, A. D. Mohite, “Extremely efficient internal exciton
dissociation through edge-states in layered 2D perovskites” Science,
355, 1288 – 1291 (2017).
PDF
file [1Mb]
Related
Phys.org: PDF file [160k]
Related
YouTube: PDF file [22Mb]
A. E. Sifain, L. F. Tadesse, J. A. Bjorgaard, D. E. Chavez, O. V. Prezhdo, R.
J. Scharff, and S. Tretiak, “Cooperative
Enhancement of the Nonlinear Optical Response in Conjugated Energetic
Materials: A TD-DFT Study” J. Chem. Phys., 146, 114308 (2017).
PDF
file [1Mb]
J. E. Coughlin, A. Zhugayevych, M. Wang, G. C. Bazan and S. Tretiak “Charge Delocalization Characteristics
of Regioregular High Mobility Polymers” Chem. Sci., 8, 1146 – 1151 (2017)
PDF
file [3Mb]
2016
A. E. Sifain, J. A. Bjorgaard, T. W. Myers, J. M. Veauthier, D. E. Chavez, O.
V. Prezhdo, R. J. Scharff, and S. Tretiak, “Photoactive
Excited States in Explosive Fe (II)Tetrazine Complexes: A Time-Dependent
Density Functional Theory Study” J. Phys. Chem. C, 120, 28762 – 28773 (2016).
PDF file [3Mb]
L. Alfonso-Hernandez, T. Nelson, M. F. Gelin, J. M. Lupton, S. Tretiak, and S.
Fernandez-Alberti, ”Interference of Interchromophoric Energy Transfer
Pathways in pi-Conjugated Macrocycles”, J. Phys. Chem. Lett., 7, 4936 - 4944 (2016).
PDF file [3Mb]
L. Pedesseau, D. Sapori, B. Traore, R. Robles, H.-H. Fang, M.
A. Loi, H. Tsai, W. Nie, J.-C. Blancon, A. J. Neukirch, S. Tretiak, A.
D. Mohite, C. Katan, J. Even, and M. Kepenekian, ”Advances and Promises of Layered Halide Hybrid Perovskites
Semiconductors”, ACS Nano, (Review) 10, 9776 - 9786 (2016).
PDF file [2Mb]
H.-J. Yen, H. Tsai, M. Zhou, A. Chen, E. F. Holby, S. Choudhury, A. Chen, L.
Adamska, S. Tretiak, T. Sanchez, S. Iyer, H. Zhang, L. Zhu, H. Lin, L. Dai, G.
Wu, and H.-L. Wang, ”Structurally
Defined 3D Nanographene Assemblies via Bottom-Up Chemical Synthesis for Highly
Effcient Lithium Storage”, Adv.
Mat., 28, 10250 - 10256
(2016).
PDF file [2Mb]
C.-Y. Kuo, Y. Liu, D. Yarotski, H. Li, P. Xu, H.-J. Hu, S. Tretiak, and H.-L. Wang, ”Synthesis, electrochemistry, STM investigation of oligothiophene
self-assemblies with superior structural order and electronic
properties”, Chem. Phys., 481, 191 - 197 (2016).
PDF file [4.2Mb]
S. Huang, C. Balasanthiran, S. Tretiak, S. Kilina, J. D. Hoefelmeyer, and D. S.
Kilin, ”Dynamics of Charge at
Water-to-Semiconductor Interface: Case Study of Wet [001] Anatase TiO2
Nanowire”, Chem. Phys., 481, 184 - 190 (2016).
PDF file [1Mb]
N. Dandu, S. Kilina, S. Tretiak, and D. S. Kilin, ”Through space and through bridge channels of charge transfer at p-n
nano-junctions: A DFT study”, Chem.
Phys., 481, 144 - 156
(2016).
PDF file [3.6Mb]
A. Zhugayevych, O. Postupna, H.-L. Wang, and S. Tretiak, ” "Modification of optoelectronic properties of conjugated oligomers
due to donor/acceptor functionalization: A DFT study”, Chem. Phys., 481, 133 - 143 (2016).
PDF file [4.2Mb]
H. Li, C. Wu, S.V. Malinin, S. Tretiak, and V.Y. Chernyak, ”Exciton Scattering Approach for Optical Spectra Calculations in
Branched Conjugated Macromolecules”, Chem.
Phys., 481, 124 - 132
(2016).
PDF file [4.2Mb]
T. Nelson, A. Naumov, S. Fernandez-Alberti, and S. Tretiak, ”Nonadiabatic Excited-State Molecular Dynamics: On-the-Fly Limiting of
Essential Excited States"”, Chem.
Phys., 481, 84 - 90
(2016).
PDF file [1Mb]
M. Gelin, S. Tretiak, and O. Prezhdo, ”Quantum
Dynamics and Femtosecond Spectroscopy”, Chem. Phys., 481,
1 - 2 (2016).
PDF file [600K]
J.-C. Blancon, W. Nie, A. J. Neukirch, G. Gupta, S. Tretiak, A. D. Mohite and
J. Crochet, ” "The Effects of Electronic Impurities
and Electron - Hole Recombination Dynamics on Large-Grain Organic - Inorganic
Perovskite Photovoltaic Effciencies”, Adv. Func. Mat., 26, 4283 - 4292 (2016).
PDF file [1Mb]
D. Ondarse-Alvarez, S. Komurlu, A. E. Roitberg, G. Pierdominici-Sottile, S.
Tretiak, S. Fernandez-Alberti, and V. Kleiman, ”Ultrafast electronic energy relaxation in a conjugated dendrimer
leading to inter-branch energy redistribution”, Phys. Chem. Chem. Phys., 18, 25080 - 25089 (2016).
PDF file [2.2Mb]
H. Tsai, W. Nie, J.-C. Blancon, C. C. Stoumpos, R. Asadpour, B. Harutyunyan, A.
J. Neukirch, R. Verduzco, J. J. Crochet, S. Tretiak, L. Pedesseau, J. Even, M.
A. Alam, G. Gupta, J. Lou, P. M. Ajayan, M. J. Bedzyk, M. G. Kanatzidis and A.
D. Mohite, ” High-efficiency two-dimensional
Ruddlesden–Popper perovskite solar cells”, Nature, 536, 312
- 316 (2016).
PDF file [7.3Mb]
Related Science News: PDF file [28k]
Related News Wise: PDF file [1.1Mb]
R. Franklin-Mergarejo, D. Ondarse Alvarez, S. Tretiak, and S. Fernandez-Alberti, ”Carbon nanorings with inserted acenes:
breaking symmetry in excited state dynamics”, Sci. Rep., 6, 31253
(2016).
PDF file [1.6Mb]
J. A. Bjorgaard, A. E. Sifain, T. Nelson, T. W. Myers, J. M. Veauthier, D. E.
Chavez, J. Scharff, and S. Tretiak, ”
"Two-photon absorption in conjugated
energetic molecules”, J. Phys.
Chem. A, 120, 4455 - 4464 (2016).
PDF file [3.2Mb]
A. J. Neukirch, W. Nie, J.-C. Blancon, K. Appavoo, H.
Tsai, M. Y. Sfeir, C. Katan, L. Pedesseau, J. Even, J. J. Crochet, G. Gupta, A.
D. Mohite, and S. Tretiak, ”Polaron
stabilization by cooperative lattice distortion and cation rotations in hybrid
perovskite materials”, Nano
Lett., 16, 3809 - 3816
(2016).
PDF file [3.6Mb]
M. Kim, L. Adamska, N. F. Hartmann, H. Kwon, J. Liu, K. A. Velizhanin, Y. Piao,
L. R. Powell, B. Meany, S. K. Doorn, S. Tretiak, Y. Wang, ”Fluorescent Carbon Nanotube Defects Manifest Substantial
Vibrational Reorganization”, J.
Phys. Chem. C, 120, 11268
- 11276 (2016).
PDF file [1.2Mb]
W. Nie, J.-C. Blancon, A. J. Neukirch, K. Appavoo, T. Hsinhan, M. Chhowalla, M.
A. Alam, M. Y. Sfeir, C. Katan, J. Even, S. Tretiak, J. Crochet, G. Gupta and
A. D. Mohite, ”Light-activated
photocurrent degradation and self-healing in perovskite solar cells”, Nature Comm., 7, 11574 (2016).
PDF file [1.3Mb]
Related Science Daily: PDF file [100k]
Related EurekAlert: PDF file [1.1Mb]
J. A. Bjorgaard, K. A. Velizhanin, and S. Tretiak, ”Nonequilibrium solvent effects in Born-Oppenheimer molecular
dynamics for ground and excited electronic states”, J. Chem. Phys.,
144, 154104 (2016).
PDF file [600K]
S. Fernandez-Alberti, D. V. Makhov, S. Tretiak, D. Shalashilin, ”Non-Adiabatic Excited State Molecular
Dynamics of phenyl ethylene dendrimer using multiconfigurational Ehrenfest
approach”, Phys. Chem. Chem.
Phys., 18, 10028 - 10040
(2016).
PDF file [2.4Mb]
T. W. Myers, J. A. Bjorgaard, K. E.
Brown, D. E. Chavez, S. K. Hanson, R. J. Scharff, S. Tretiak and J. M. Veauthier,
”Energetic Chromophores: Low-Energy
Laser Initiation in Explosive Fe(II) Tetrazine Complexes”, J. Am. Chem. Soc., 138, 4685 - 4692 (2016).
PDF file [2Mb]
T. Nelson, J. Bjorgaard, M. Greenfield, C. Bolme, K. Brown, S. McGrane, R. J.
Scharff and S. Tretiak, ”Ultrafast
Photodissociation Dynamics of Nitromethane”, J. Phys. Chem. A, 120, 519 - 526 (2016).
PDF file [2Mb]
P. M. Shenai, S. Fernandez-Alberti, W. P. Bricker, S. Tretiak, and Y. Zhao, ”Internal Conversion and Vibrational
Energy Redistribution in Chlorophyll A”, J. Phys. Chem. B,
120, 49 - 58 (2016).
PDF file [2.6Mb]
A. J. White, S. Tretiak, and D. Mozyrsky, ”Coupled wave-packets for non-adiabatic molecular dynamics: a
generalization of Gaussian wave-packet dynamics to multiple potential energy
surfaces”, Chem. Sci., 7, 4905 - 4911 (2016).
PDF file [1.2Mb]
2015
L. Adamska, G. V. Nazin, S. K. Doorn, and S. Tretiak, ”Self-Trapping of Charge Carriers in Semiconducting Carbon Nanotubes:
Structural Analysis”, J. Phys.
Chem. Lett., 6, 3873 -
3879 (2015).
PDF file [4.2Mb]
J. F. Galindo, E. Atas, A. Altan, D. G. Kuroda, S. Fernandez-Alberti, S.
Tretiak, V. Kleiman, A. E. Roitberg, ”Dynamics
of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization
of Excitations”, J. Am. Chem.
Soc. (journal cover page),
137, 11637 - 11644 (2015).
PDF file [2.8Mb]
Related journal cover page: PDF file [500K]
Related JACS spotlight: PDF file [100K]
J. F. Galindo, E. Atas, A. Altan, D. G. Kuroda, S. Fernandez-Alberti, S.
Tretiak, V. Kleiman, A. E. Roitberg, ”Dynamics
of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization
of Excitations (vol 137, pg 11637, 2015)”, J. Am. Chem. Soc.,
137, 4229 - 4229 (2015).
PDF file [200K]
W. P. Bricker, P. M. Shenai, A. Ghosh, M. G. M. Enriquez, P. H. Lambrev, Z.
Liu, H.-S. Tan, C. S. Lo, S. Tretiak, S. Fernandez-Alberti, and Y. Zhao, ”Non-Radiative Relaxation of Photoexcited
Chlorophylls: Theoretical and Experimental Study”, Sci. Rep., 5, 13625
(2015).
PDF file [1.5Mb]
J. Liu, S. Kilina, S. Tretiak, and O.V. Prezhdo, ”Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots”, ACS Nano, 9, 9106 - 9116 (2015).
PDF file [3Mb]
J. A. Bjorgaard, K. A. Velizhanin, and S. Tretiak, ” "Solvent effects in time-dependent self-consistent field methods
II: variational formulations and analytical gradients”, J. Chem. Phys., 143, 054305 (2015).
PDF file [600K]
A. J. White, V. N. Gorshkov, S. Tretiak, and D. Mozyrsky, ”Non-adiabatic Molecular Dynamics by Accelerated Semiclassical
Monte Carlo”, J. Chem. Phys., 143, 014115 (2015).
PDF file [600K]
J. A. Bjorgaard, T. Nelson, K. Kalinin, V. Kuzmenko, K. A. Velizhanin, and S.
Tretiak, ”Simulations of
fluorescence solvatochromisms in substituted PPV oligomers from excited state
molecular dynamics with implicit solvent”, Chem. Phys. Lett.,
631, 66 - 69 (2015).
PDF file [800K]
S. Kilina, D. Kilin, and S. Tretiak, ”Light-Driven
and Phonon-Assisted Dynamics in Organic and Semiconductor
Nano-Structure”, Chem. Rev., 115, 5929 - 5978 (2015).
PDF file [22Mb]
PDF file [2Mb] Low resolution
L. Alfonso-Hernandez, T. Nelson, S. Tretiak, and S. Fernandez-Alberti, ”Photoexcited energy transfer in a weakly
coupled dimer”, J. Phys. Chem.
B, 119, 7242 - 7252
(2015).
PDF file [3.2Mb]
W. Nie, G. Gupta, B.K. Crone, F. Liu, D.L. Smith, P. Ruden, C. Kuo, H. Tsai,
H.-L. Wang, H. Li, S. Tretiak, and A.D. Mohite, ”Interface Design Principles for High Efficiency Organic Semiconductor
Devices”, Adv. Sci., 2, 1500024 (2015).
PDF file [1.1Mb]
M. T. Greenfield, S. D. McGrane, C. A. Bolme, J. A. Bjorgaard, T. R. Nelson, S.
Tretiak and R. J. Scharff, ”Photoactive
high explosives: linear and nonlinear photochemistry of petrin tetrazine
chloride”, J. Phys. Chem. C, 119, 4846 - 4855 (2015).
PDF file [3.3Mb]
H. Yan, C. Chuang, A. Zhugayevych, S. Tretiak, F.W. Dahlquisti, and G.C. Bazan,
”Modeling inter-aromatic distances
in Geobacter sulfurreducens pili relevant to biofilm charge transport”, Adv. Mat., 27, 1908 - 1911 (2015).
PDF file [600K]
M. Catanzaro, T. Shi, S. Tretiak, and V. Y. Chernyak, ” "Counting the number of excited states in organic semiconductor
systems using topology”, J.
Chem. Phys., 142, 084113
(2015).
PDF file [700K]
H. Chen, M. R. Golder, F. Wang, S. K. Doorn, R. Jasti, S. Tretiak, A. K. Swan, ”Raman-Active Modes of Even-Numbered
Cycloparaphenylenes: Comparisons between Experiments and Density Functional
Theory (DFT) Calculations with Group Theory Arguments”, J. Phys. Chem. C, 119, 2879 - 2887 (2015).
PDF file [4.3Mb]
W. Nie, T. Hsinhan, R. Asadpour, J.-C. Blancon, R. Kappera, M. Chhowalla, A.
Neukirch, S. Tretiak, G. Gupta, J. Crochet, M. A. Alam, H.-L. Wang and A. D.
Mohite, ”High-effciency solution-processed perovskite
solar cells with millimeter-scale grains”, Science, 347, 522
- 525 (2015).
PDF file [1.2Mb]
Related LANL 1663: PDF file [6.5Mb]
Related C&EN News: PDF file [800K]
Related PBS NewsHour: PDF file [1Mb]
Related Science Daily: PDF file [1Mb]
J. A. Bjorgaard, V. Kuzmenko, K. A. Velizhanin, and S. Tretiak, ”Solvent effects in time-dependent self-consistent
field methods I: optical response calculations”, J. Chem. Phys.,
142, 044103 (2015).
PDF file [1.8Mb]
S. Sampat, A. D. Mohite, B. Crone, S. Tretiak, A. Malko, A. J. Taylor, D. A.
Yarotski, ”Tunable Charge Transfer
Dynamics at Tetracene/LiF/C60 Interfaces”, J. Phys. Chem. C,
119, 1286 - 1290 (2015).
PDF file [800K]
N.F. Hartmann, S.E. Yalcin, L. Adamska, E.H. Haroz, X. Ma, S. Tretiak, H.
Htoon, S.K. Doorn, ” Photoluminescence imaging of solitary dopant
sites in covalently doped single-wall carbon nanotubes”, Nanoscale, 7, 20521 - 20530 (2015).
PDF file [3.2M]
J. Liu, L. Adamska, S. K. Doorn, and S. Tretiak, ”Singlet and Triplet Excitons and Charge Polarons in Cycloparaphenylenes:
A Density Functional Theory Study”, Phys.
Chem. Chem. Phys., 17, 14613
- 14622 (2015).
PDF file [4Mb]
A. Zhugayevych and S. Tretiak, ”Theoretical
Description of Structural and Electronic Properties of Organic Photovoltaic
Materials”, Annu. Rev. Phys.
Chem., 66, 305 - 330
(2015).
PDF file [1.2Mb]
Y. Park, A. Zhugayevych, O. Postupna, S.-W. Kyu, Y.-S.
Park, B. Park, J.S. Martinez, J. Park, S. Tretiak, and H.-L.
Wang, ”A new pH sensitive
fluorescent and white light emissive material through controlled intermolecular charge transfer”, Chem. Sci., 6, 789 - 797 (2015).
PDF file [1.8Mb]
2014
N. Makarov, P. C. Lau, C. Olson, K. A. Velizhanin, K. M. Solntsev, K. Kieu, S.
Kilina, S. Tretiak, R. A. Norwood, N. Peyghambarian, and J. W. Perry, ”Two-photon absorption in CdSe
colloidal quantum dots compared to organic molecules”, ACS Nano, 8, 12572 - 12586 (2014).
PDF file [3Mb]
T. Shi, H. Li, S. Tretiak, and V. Y. Chernyak, ”How Geometric Distortions Scatter Electronic Excitations in Conjugated
Macromolecules”, J. Phys. Chem.
Lett., 5, 3946 - 3952
(2014).
PDF file [1Mb]
A. J. White, V.N. Gorshkov, R. Wang, S. Tretiak, and D. Mozyrsky, ”Semiclassical Monte-Carlo: A First
Principles Approach to Nonadiabatic Molecular Dynamics”, J. Chem. Phys., 141, 184101 (2014).
PDF file [1Mb]
M. A. Soler, T. Nelson, A. E. Roitberg, S. Tretiak, and S. Fernandez-Alberti, ”Signature of Nonadiabatic Coupling in
Unique Excited-State Vibrational Modes”, J. Phys. Chem. A, 118, 10372 - 10379
(2014).
PDF file [3.7Mb]
D. Ondarse-Alvarez, N. Oldani, S. Tretiak, and S. Fernandez-Alberti, ”Computational Study of Photoexcited Dynamics
in Bichromophoric Cross-shaped Oligofluorene”, J. Phys. Chem. A, 118, 10742 - 10753
(2014).
PDF file [4.5Mb]
L. Adamska, I. Nayyar, N. Oldani, S. Fernandez-Alberti, H. Chen, A. K. Swan, S.
K. Doorn, and S. Tretiak,, ”Self-trapping
of excitons, violation of Condon approximation and efficient fluorescence in
conjugated cycloparaphenylenes”, Nano
Lett., 14, 6539 - 6546
(2014).
PDF file [3.4Mb]
S. Kilina, P. Cui, S. A. Fischer, and S. Tretiak, ”Conditions for Directional Charge Transfer in CdSe Quantum Dots
Functionalized by Ru(II) Polypyridine Complex”, J. Phys. Chem. Lett., 5, 3565 - 3576 (2014).
PDF file [5Mb]
S. A. Crooker, F. Liu, M. R. Kelley, N. J. D. Martinez, W. Nie, A. Mohite, I.
H. Nayyar, S. Tretiak, D. L. Smith, and P. P. Ruden, ”Spectrally-resolved hyperfine interactions between polaron and
nuclear spins in organic light emitting diodes: Magneto -electroluminescence
studies”, Appl. Phys. Lett., 105, 153304 (2014).
PDF file [1Mb]
X. Ma, L. Adamska, H. Yamaguchi, S.E. Yalcin, S. Tretiak, S.K. Doorn, and H.
Htoon, ”Electronic Structure and Chemical
Nature of Oxygen Dopant States in Carbon Nanotubes”, ACS Nano, 8, 10782
- 10789 (2014).
PDF file [2.4Mb]
T. S. van der Poll, A. Zhugayevych, E. Chertkov, R. C. Bakus II, J. Coughlin,
S. J. Teat, G. C. Bazan, and S. Tretiak, ”Polymorphism
of Crystalline Molecular Donors for Solution-Processed Organic
Photovoltaics”, J. Phys. Chem.
Lett., 5, 2700 - 2704
(2014).
PDF file [1.2Mb]
H. Li, R. Nieman, A. J. A. Aquino, H. Lischka, and S. Tretiak, ”Comparison of LC-TDDFT and ADC(2)
Methods in Computations of Bright and Charge Transfer States in Stacked
Oligothiophenes”, J. Chem.
Theory Comput., 5, 3280
- 3289 (2014).
PDF file [2Mb]
J. E. Coughlin, R. C. Bakus II, T. S. van der Poll, G. C. Welch, A.
Zhugayevych, S. J. Teat, G. C. Bazan, and S. Tretiak, ”A Combined Experimental and Theoretical Study of Conformational
Preferences of Molecular Semiconductors”, J. Phys. Chem. C,
118, 15610 - 15623 (2014).
PDF file [5Mb]
L. F. Lai, J.A. Love, A. Sharenko, J. E. Coughlin, V. Gupta, S. Tretiak, T.-Q. Nguyen, W.-Y. Wong, and G. C. Bazan, ”Topological Considerations for the Design of Molecular Donors with
Multiple Absorbing Units”, J.
Am. Chem. Soc., 136, 5591
- 5594 (2014).
PDF file [800K]
T. Nelson, S. Fernandez-Alberti, A. E. Roitberg, and S. Tretiak, ”Nonadiabatic Excited-State Molecular
Dynamics: Modeling photophysics in organic conjugated materials”, Acc. Chem. Res., 47, 1155 - 1164 (2014).
PDF file [4Mb]
N. Oldani, S. Tretiak, G. Bazan, and S. Fernandez-Alberti, ”Modeling of internal conversion in photoexcited conjugated molecular
donors used in organic photovoltaics”, Energy Env. Sci., 7, 1175 - 1184 (2014).
PDF file [2Mb]
H. Li, M. Catanzaro, S. Tretiak, and V.Y. Chernyak, ”Excited-state structure modifications due to molecular
substituents and exciton scattering in conjugated molecules”, J. Phys. Chem. Lett., 5, 641 - 647 (2014).
PDF file [3Mb]
Y. Han, S. Tretiak, and D. S. Kilin, ”Dynamics of
charge transfer at Au/Si metal-semiconductor nano-interface”, Mol. Phys., 112, 474 - 484 (2014).
PDF file [1Mb]
A. J. White, S. Tretiak, and M. Galperin, ”Raman Scattering in Molecular Junctions: A Pseudoparticle
Formulation”, Nano Lett., 14, 699 - 703 (2014).
PDF file [1Mb]
2013
T. Nelson, S. Fernandez-Alberti, A. E. Roitberg, and S. Tretiak, ”Artifacts Due to Trivial Unavoided
Crossings in the Modeling of Photoinduced Energy Transfer Dynamics in Extended
Conjugated Molecules”, Chem.
Phys. Lett., 590, 208 -
213 (2013).
PDF file [1Mb]
J. Chen, Q. Meng, T. Inerbaev, S. Tretiak, A. Schmitz, D. S. Kilin, ”First-Principles Study of p-n-Doped
Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved
Emission”, J. Phys. Chem. Lett., 4, 2906 - 2913 (2013).
PDF file [1.2Mb]
I. H. Nayyar, A. Masunov, S. Tretiak, ”Comparison
of TD-DFT Methods for the Calculation of Two-Photon Absorption Spectra of
Olygophenylvinylenes”, J. Phys.
Chem. C, 117, 18170 -
18189 (2013).
PDF file [2Mb]
C.-X. Sheng, S. Singh, A. Gambetta, T. Drori, M. Tong, S. Tretiak, and Z. V.
Vardeny, ”Ultrafast
intersystem-crossing in platinum containing pi - conjugated polymers with
tunable spin-orbit coupling",”, Sci.
Rep., 3, 2653 (2013).
PDF file [1.7Mb]
H. Li, C. Wu, S.V. Malinin, S. Tretiak, and V.Y. Chernyak, ”Effective tight-binding models for excitons in branched
conjugated molecules”, J. Chem.
Phys., 139, 064109
(2013).
PDF file [1Mb]
V. N. Gorshkov, S. Tretiak, and D. Mozyrsky, ”Semiclassical Monte-Carlo approach for modeling non-adiabatic
dynamics in extended molecules”, Nature
Comm, 4, 2144 (2013).
PDF file [1Mb]
Y. Park, C.-Y. Kuo, J. S. Martinez,
Y.-S. Park, O. Postupna, A. Zhugayevych, S. Kim, J.
Park, S. Tretiak, and H.-L. Wang, ”Tailored
synthesis and processing of conjugated oligomers with controllable electronic
structure and optical properties”, ACS
Appl. Mater., 5, 4685
– 4695 (2013).
PDF file [2Mb]
I. Nayyar, E. Batista, S. Tretiak, A. Saxena, D.L. Smith, R.L. Martin, ”Effect of trans and cis Isomeric
Defects on the Localization of the Charged Excitations in pi-Conjugated Organic
Polymers”, J. Pol. Phys. B (journal
cover page), 51, 935 - 942 (2013).
PDF file [600K]
Related journal cover page: PDF file [500K]
T. Nelson, S. Fernandez-Alberti, A. E. Roitberg, and S. Tretiak, ”Nonadiabatic Excited-State Molecular
Dynamics: Treatment of Electronic Decoherence”, J. Chem. Phys.,
138, 224111 (2013).
PDF file [1.2Mb]
S. Kilina, N. Dandu, E. Batista, A. Saxena, D.L. Smith, R.L. Martin, S.
Tretiak, ”Effect of Packing on
Formation of Deep Carrier Traps in Amorphous Conjugated Polymers”, J. Phys. Chem. Lett., 4, 1453 - 1459 (2013).
PDF file [5Mb]
A. Zhugayevych, O. Postupna, R. Bakus II, G. Welch, G. Bazan, S. Tretiak, ”Ab-initio study of a molecular
crystal for photovoltaics: light
absorption, exciton and charge carrier transport”, J. Phys. Chem. C,
117, 4920 - 4930 (2013).
PDF file [4.9Mb]
J.G. Duque, L. Oudjedi, J. Crochet, S. Tretiak, B. Lounis, S.K. Doorn, L.
Cognet, ”Mechanism of
Electrolyte-Induced Brightening in Single-Wall Carbon Nanotubes”, J. Am. Chem. Soc., 135, 3379 - 3382 (2013).
PDF file [600K]
J. Ramirez, Michael L. Mayo, S. Tretiak and S. Kilina, ”Electronic Structure Calculations and Optical Spectra of
Semiconducting Carbon Nanotube functionalized by Diazonium Systems”, Chem. Phys., 413, 89 - 101 (2013).
PDF file [1.3Mb]
I. Nayyar, E. Batista, S. Tretiak, A. Saxena, D.L. Smith, R.L. Martin, ”Role of Geometric Distortion and
Polarization in Localizing Electronic Excitations in Conjugated
Polymers”, J. Chem. Theory
Comput., 9, 1144 - 1154
(2013).
PDF file [4.6Mb]
T. Nelson, S. Fernandez-Alberti, A.E. Roitberg, S. Tretiak, ”Conformational Disorder in Energy Transfer: Beyond Forster
Theory”, Phys. Chem. Chem.
Phys., 15, 9245 - 9256
(2013).
PDF file [3.5Mb]
2012
H. Li, V. Chernyak, and S. Tretiak, ”Natural
Atomic Orbital Representation for Optical Spectra Calculations in the Exciton
Scattering Approach”, J. Phys.
Chem. Lett., 137, 3734 -
3739 (2012).
PDF file [600K]
S. Fernandez-Alberti, V. D. Kleiman, T. Nelson, S. Tretiak and A. E. Roitberg, ”Shishiodoshi unidirectional energy
transfer mechanism in phenylene ethynylene dendrimers”, J. Chem. Phys., 137, 22A526 (2012).
PDF file [1.4Mb]
M. A. Soler, A. E. Roitberg, T. Nelson, S. Tretiak, and S. Fernandez-Alberti, ”Analysis of state-specific vibrations
coupled to the unidirectional energy transfer in conjugated dendrimers”, J. Phys. Chem. A, 116, 9802 - 9810 (2012).
PDF file [1.1Mb]
S. Kilina, K. Velizhanin, S. Ivanov, O. V. Prezhdo and S. Tretiak, ”Surface ligands increase
photoexcitation relaxation rates in CdSe quantum dots”, ACS Nano, 6, 6515 - 6524 (2012).
PDF file [2.8Mb]
S. Fernandez-Alberti, A. E. Roitberg, T. Nelson, and S. Tretiak, ”Identification of unavoided crossings
in nonadiabatic photoexcited dynamics involving multiple electronic states in
polyatomic conjugated molecules”, J.
Chem. Phys., 137, 014512
(2012).
PDF file [1.2Mb]
S. Kilina, J. Ramirez, and S. Tretiak, ”Chemical
Functionalization and Brightening of Dark Excitons in Semiconducting Carbon
Nanotubes”, Nano Lett., 12, 2306 - 2312 (2012).
PDF file [1.8Mb]
A. Furmanchuk, J. Leszczynski, S. Tretiak and S. Kilina, "Morphology and Optical Response of Carbon Nanotubes
Functionalized by Conjugated Polymers”, J. Phys. Chem. C,
116, 6831 - 6840 (2012).
PDF file [4.7Mb]
S. A. Fischer, A. M. Crotty, S. Kilina, S. Ivanov, and S. Tretiak, ”Passivating ligand and solvent
contributions to the electronic properties of semiconductor nanocrystals”,
Nanoscale, 4, 904 – 914 (2012).
PDF file [1.1Mb]
T. Nelson, S. F. Alberti, V. Chernyak, A. E. Roitberg, and S. Tretiak, ”Nonadiabatic Excited-State Molecular
Dynamics (NA-ESMD). Numerical tests of convergence and
parameters”, J. Chem. Phys.,
136, 054108 (2012).
PDF file [1Mb]
J. Clark, T. Nelson, S. Tretiak, G. Cirmi, and G. Lanzani, ”Femtosecond Torsional Relaxation”, Nature Physics,
8, 225 – 231 (2012).
PDF file [600K]
Related News & Views: PDF file [300K]
S. Goel, K.A. Velizhanin, A. Piryatinski, S.A. Ivanov, and S. Tretiak, ”Ligand Effects on Optical Absorption of
Small Gold Clusters: A TDDFT Study”, J.
Phys. Chem. B, 116, 3242
– 3249 (2012).
PDF file [4.2Mb]
2011
P. Yang, S. Tretiak, S. Ivanov, ”Influence
of Surfactants and Charges on CdSe Quantum Dots”, J. Clust. Sci, 22, 405 – 431
(2011).
PDF file [2Mb]
V.V. Albert, S. Ivanov, S. Tretiak and S. Kilina, ”Electronic Structure of Ligated CdSe Clusters: Dependence on DFT
Methodology”, J. Phys. Chem. B, 115, 15793 – 15800 (2011).
PDF file [2.3Mb]
V.V. Albert, E. Badaeva, S. Kilina, M. Sykora, and S. Tretiak ”The Frenkel Exciton Hamiltonian for
Functionalized Ru(II)-bpy Complexes”, J. Lum., 131,
1739 – 1746 (2011).
PDF file [1 Mb]
A. Y. Koposov, T. Cardolaccia, V.V. Albert, E. Badaeva, S. Kilina, T. J. Meyer,
S. Tretiak, and M. Sykora ”Formation
of Assemblies Comprising Ru-polypyridine Complexes and CdSe Nanocrystals
Studied by ATR-FTIR Spectroscopy and DFT Modeling”, Langmuir, 27,
8377 - 8383 (2011).
PDF file [3.4Mb]
J.G. Duque, H. Chen, A.K. Swan, A.P. Shreve, S. Kilina, S. Tretiak, X. Tu, M.
Zheng, S.K. Doorn ”Violation of the
Condon Approximation in Semiconducting Carbon Nanotubes”, ACS
Nano, 5, 5233 –
5241 (2011).
PDF file [2.7Mb]
V. Chernyak, J. Knoester, and S. Tretiak, ”Tribute to Shaul Mukamel”, J.
Phys. Chem. B, 115, 5037
– 5038 (2011).
PDF file [2Mb]
H. Li, C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering on Branching Centers in Conjugated
Molecules”, J. Phys. Chem. B, 115, 5465 – 5475 (2011).
PDF file [1.7Mb]
T. Nelson, S. F. Alberti, V. Chernyak, A. Roitberg, and S. Tretiak, ”The NA-ESMD modeling of photoinduced
dynamics in conjugated molecules”, J.
Phys. Chem. B, 115, 5402
– 5414 (2011).
PDF file [2.8Mb]
S. Kilina, D. A. Yarotski, A. A. Talin, S. Tretiak, A. J. Taylor and A. V.
Balatsky, ”Unveiling Stability
Criteria of DNA-Carbon Nanotubes Constructs by Scanning Tunneling Microscopy
and Computational Modeling”, J.
Drug. Delivery, 2011, 415621 (2011).
PDF file [3.1Mb]
I. Nayyar, E. Batista, S. Tretiak, A. Saxena, D.L. Smith, R.L. Martin, ”Localization of electronic
excitations in conjugated polymers studied by DFT”, J. Phys. Chem. Lett., 2, 566 – 571 (2011).
PDF file [4.3Mb]
T. Kobayashi, J. Du, F. Wei, K. Yoshino, S. Tretiak, A. Saxena, and A. R.
Bishop, ”Observation of breather
and soliton in a substituted polythiophene with a degenerate ground
state”, Phys. Status Solidi, 8, 74 – 9 (2011).
PDF file [0.3Mb]
H. Wettach, S. Hger, D. Chaudhuri, J.M. Lupton, F. Liu, E.M. Lupton, S.
Tretiak, S. De Feyter, and S. Forster, ”Synthesis
and Properties of a Triphenylene-Butadiinylene Macrocycle”, J.
Mater. Chem., 21, 1404
– 1415 (2011).
PDF file [0.8Mb]
2010
T. Kobayashi, J. Du, W. Feng, K. Yoshino, S. Tretiak, A. Saxena and A. R.
Bishop, ”Observation of breather
excitons in a substituted polythiophene with a degenerate ground state”,
Phys.
Rev. B, 81, 075205
(2010).
PDF file [800K]
S. Goel, K. A. Velizhanin, A. Piryatinski, S. Tretiak and S. A. Ivanov, ”DFT Study of Ligand Binding to Small
Gold Clusters”, J. Phys. Chem. Lett., 1, 927 - 931 (2010).
PDF file [1.5Mb]
H. Li, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton scattering approach for branched conjugated molecules and
complexes. IV. Transition dipoles and optical spectra”, J.
Chem. Phys., 132, 124103 (2010).
PDF file [500K]
C. Katan, M. Charlot, O. Mongin, C. Le Droumaguet, V. Jouikov, F. Terenziani,
E. Badaeva, S. Tretiak and M. Blanchard-Desce, ”Simultaneous Control of Emission Localization and Two-photon
Absorption Efficiency in Dissymmetrical Chromophores”, J.
Phys. Chem. B, 114,
3152-3169 (2010).
PDF file [5Mb]
C. Katan, S. Tretiak, and J. Even, ”Two-photon
transitions in triazole based quadrupolar and octupolar chromophores: a TD-DFT
investigation” in Nanophotonics III, edited by
D.L. Andrews, J.-M. Nunzi, A. Ostendorf, Proceedings of SPIE Vol. 7712, 77123D (2010).
PDF file [5Mb]
J. Tao, S. Tretiak, and J.-X. Zhu, ”Prediction of
Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent
Density Functional Theory”, Materials, 3, 3430-3467 (2010).
PDF file [1.5Mb]
E. Badaeva, V. Albert, S. Kilina, M. Sykora, and S. Tretiak, ”Effect of deprotonation on absorption and emission spectra of
Ru(II)-bpy complexes functionalized with carboxyl groups”, Phys.
Chem. Chem. Phys., 12,
8902-8913 (2010).
PDF file [2Mb]
S. F. Alberti, V. Kleiman, S. Tretiak, A. Roitberg, ”Unidirectional energy transfer in conjugated molecules: the crucial
role of high frequency C(triple)C bonds”, J. Phys. Chem. Lett., 1, 2699-2704 (2010).
PDF file [1.7Mb]
C. Katan, M. Blanchard-Desce, and S. Tretiak, ”Position isomerism on one and two photon absorption in multibranched
chromophores: a TDDFT investigation”, J. Chem. Theory Comput.,
6, 3410-3426 (2010).
PDF file [7Mb]
E. Badaeva, M.R. Harpham, R. Guda, O. Suzer, C.Ma, P. Bauerle, T. Goodson III,
and S. Tretiak, ”Excited State
Structure of Oligothiophene Dendrimers: Computational and Experimental
Study”, J. Phys. Chem. B, 114
15808-15817 (2010).
PDF file [4.3Mb]
H. Li, C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Excited States of Donor and Acceptor Substituted Conjugated Oligomers:
a Perspective from the Exciton Scattering Approach”, J.
Phys. Chem. Lett., 1,
3396 - 3400 (2010).
PDF file [1.5Mb]
2009
J. Tao, S. Tretiak, and J.-X. Zhu, ”Prediction of
excitation energies for conjugated polymers using time-dependent time-dependent
density functional theory”, Phys.
Rev. B, 80, 235110 (2009).
PDF file [100K]
T. Korzdorfer, S. Tretiak, and S. Kummel, ”Fluorescence quenching in an organic donor-acceptor dyad: a first
principles study”, J. Chem. Phys., 131, 034310 (2009).
PDF file [800K]
J. Tao, S. Tretiak, ”Optical absorptions of new blue-light
emitting oligoquinolines bearing pyrenyl and triphenyl endgroups investigated
with time-dependent density functional theory”, J. Chem. Theory and Comput.,
5, 866-872 (2009).
PDF file [700K]
S. F. Alberti, V. Kleiman, S. Tretiak, A. Roitberg, ”Nonadiabatic molecular dynamics simulations of the energy
transfer between building blocks in a phenylene ethynylene dendrimer”,
J.
Phys. Chem. A, 113, 7535-7542 (2009).
PDF file [1.7Mb]
S. Kilina, E. Badaeva, S. Tretiak, A. Piryatinski, A. Saxena, and A.R. Bishop, ”Bright and Dark Excitons in
Semiconductor Carbon Nanotubes: Insights from electronic structure
calculations”, Phys. Chem. Chem. Phys. (journal cover page) 21, 4113 - 4123 (2009).
PDF file [1.3Mb]
Related journal cover page: PDF file [200K]
S. Kilina, S. Ivanov, and S. Tretiak ”Effect of
Surface Ligands on Optical and Electronic Spectra of Semiconductor
Nanoclusters”, J. Am. Chem. Soc., 131, 7717-7726 (2009).
PDF file [4.1Mb]
V.K. Thorsmolle, R.D. Averitt, J. Demsar, D.L. Smith, S. Tretiak, R.L. Martin,
X. Chi,
B.K.
Crone, A.P. Ramirez and A.J. Taylor, ”Photoexcited
carrier relaxation dynamics in pentacene probed by ultrafast optical
spectroscopy: Influence of morphology on relaxation processes”, Physica
B, 404, 3127-3130 (2009).
PDF file [300K]
C.Y. Wong, C. Curutchet, S. Tretiak, and G.D. Scholes, ”Ideal dipole approximation fails to predict electronic coupling between
semiconducting single wall carbon nanotubes”, J. Chem. Phys., 130, 081104 (2009).
PDF file [1.3Mb]
S. Tretiak, C. Isborn, A.M. Niklasson, and W.M. Challacombe, ”Representation independent algorithms for molecular response
calculations in time-dependent self-consistent field theories”, J.
Chem. Phys., 130, 054111 (2009).
PDF file [800K]
D.A. Yarotski, S.V. Kilina, A. Talin, S. Tretiak, O.V. Prezhdo, A.V. Balatsky
and A.J. Taylor ”Scanning tunneling
microscopy of DNA-wrapped carbon nanotubes”, Nano Lett., 9, 12-17 (2009).
PDF file [1.0Mb]
V.K. Thorsmolle, R.D. Averitt, J. Demsar, D.L. Smith, S. Tretiak, R.L. Martin,
X. Chi, B.K. Crone, A.P. Ramirez and A.J. Taylor, ”Ultrafast exciton dynamics in polyacene organic
semiconductors”, Phys. Rev. Lett., 102, 017401 (2009).
PDF file [500K]
2008
J. Tao, S. Tretiak, and J.-X. Zhu, ”Absorption
spectra of blue-light emitting oligoquinolines from time-dependent density
functional theory”, J. Phys. Chem. B, 112, 13701-13710 (2008).
PDF file [1.7Mb]
C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering Approach for branched conjugated molecules and
complexes III: Applications,” J. Chem. Phys., 129, 174113 (2008).
PDF file [200K]
C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering Approach for branched conjugated molecules and
complexes II: Retrieving Exciton Scattering parameters from quantum-chemical
calculations,” J. Chem. Phys.,129, 174112 (2008).
PDF file [300K]
C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton Scattering Approach for branched conjugated molecules and
complexes I: Formalism,” J. Chem. Phys., 129, 174111 (2008).
PDF file [200K]
F. Terenziani, C. Katan, M. Blanchard-Desce, E. Badaeva, and S. Tretiak, ”Enhanced two-photon absorption of organic
chromophores: theoretical and experimental assessments”, Adv.
Mat. (Review
Article, journal cover page), 20,
1-38 (2008).
PDF file [1.7Mb]
Related journal cover page: PDF file [500K]
M.J. Lucero, A.M. Niklasson, S. Tretiak, and W.M. Challacombe,
”Molecular-Orbital- Free Algorithm for Excited States in Time-Dependent
Perturbation Theory”, J. Chem. Phys., 129, 064114 (2008).
PDF file [700K]
P. Yang, S. Tretiak, A.E.Masunov, and S. Ivanov, ”Quantum Chemistry of the Minimal CdSe Clusters”, J.
Chem. Phys., 129, 074709
(2008).
PDF file [320K]
S. Kilina, E.R. Batista, P. Yang, S. Tretiak, A. Saxena, R.L. Martin, and D.L.
Smith ”Electronic structure of
amorphous polyfluorene aggregates”, ACS Nano, 2, 1381-1388 (2008).
PDF file [1.9Mb]
K. Becker, E. Da Como, J. Feldmann, F. Scheliga, E. Thorn Csányi, S.
Tretiak, J.M. Lupton, "How
chromophore shape controls photophysical function in phenylene-vinylenes",
J.
Phys. Chem. B, 112,
4859-4864 (2008).
PDF file [200K]
Related News & Views: PDF file [170K]
S. Kilina, S. Tretiak, S.K. Doorn, Z. Luo, F. Papadimitrakopoulos, A.
Piryatinski, A. Saxena, R.L. Martin, and A.R. Bishop, "Cross-polarized Excitons of Carbon Nanotubes", Proc.
Nat. Acad. Sci. USA, 105
6797-6802 (2008).
PDF file [5.2Mb]
A. Piryatinski, S. Tretiak, and V. Chernyak, "Dynamical variational approach to non-adiabatic electronic
structure", Chem. Phys.
347 2538 (2008).
PDF file [320K]
M. Galperin and S. Tretiak, ”Linear optical
response of current-carrying molecular junction: A NEGF-TDDFT approach”,
J. Chem. Phys. 128, 124705 (2008).
PDF file [200K]
J. Tao, S. Tretiak, and J.-X. Zhu, ”Performance of
a non-empirical meta-GGA density functional for excitation energies”,
J. Chem. Phys. 128, 084110 (2008).
PDF file [100K]
C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ” Multiscale Modeling
of Electronic Excitations in Branched Conjugated Molecules Using Exciton
Scattering Approach”, Phys.
Rev. Lett., 100, 057405 (2008).
PDF file [250K]
E. Badaeva and S. Tretiak ”Two photon absorption of extended
substituted phenylenevinylene oligomers: a TDDFT study”, Chem. Phys. Lett., 450,
322-328 (2008).
PDF file [1.3Mb]
2007
P. Yang, E. Batista, A. Saxena, R.L. Martin, S. Tretiak and D.L. Smith ”Effect of intra-molecular disorder
and inter-molecular electronic interactions on the electronic structure of
poly-p-phenylene vinylene (PPV)”, Phys. Rev. B (Rapid Comm.) 76, 241201
(2007).
PDF file [500K]
S. Kilina and S. Tretiak, ”Excitonic and vibrational properties of
single-walled semiconducting carbon nanotubes”, Adv. Func. Mat. (Feature Article, journal cover page) 17, 3405-3420 (2007).
PDF file [2.5Mb]
Related journal cover page: PDF file [500K]
S. Kilina, S. Tretiak, D. Yarotskii, J.X. Zhu, N. Modine, A. Taylor and A.V.
Balatsky, ”Electronic properties of
DNA base molecules adsorbed on a metallic surface”, J. Phys. Chem. C, 111,
14541-14551 (2007).
PDF file [550K]
K. Igumenshchev, S. Tretiak, and V. Chernyak, ”Excitonic effects in a time-dependent density functional theory”,
J. Chem. Phys.,
127, 114902 (2007).
PDF file [1.4Mb]
Z. Tang, N. Caculitan, M.S. Johal, P. Scudder, R.J. Magyar, S. Tretiak, and
H.-L. Wang, ”A Study of the non-covalent interactions in
Langmuir-Blodgett Films: An interplay between and dipole-dipole
interactions,” Thin
Solid Films, 516, 58-66 (2007).
PDF file [700K]
S.A. Ivanov, A. Piryatinski, J. Nanda, S. Tretiak, K. R. Zavadil, W. O.
Wallace, D. Werder, V.I. Klimov, ”Type-II
Core/Shell CdS/ZnSe nanocrystals: synthesis, electronic structures, and
spectroscopic properties,” J.
Am. Chem. Soc., 129, 11708-11719 (2007).
PDF file [500K]
G.D. Scholes, S. Tretiak, T.J. McDonald, W.K. Metzger, C. Engtrakul, G.
Rumbles, and M.J. Heben, ”Low-lying
exciton states determine the photophysics of semiconducting single wall carbon
nanotube”, J. Phys.
Chem. C (journal cover page),
111, 11139-11149 (2007).
PDF file [620K]
Related journal cover page: PDF file [810K]
S. Tretiak, ”Triplet absorption in carbon nanotubes: a TD-DFT
study,” Nano Letters
(journal cover page), 7,
2201-2206 (2007).
PDF file [500K]
Related journal cover page: PDF file [130K]
C. Katan, F. Terenziani, C. Droumaguet, O. Mongin, M.H.V. Werts, A. Bain, E.
Badaeva, S. Tretiak, and M. Blanchard-Desce, ”Two-photon transitions in quadrupolar and branched chromophores:
experiment and theory”, J.
Phys. Chem. A, 111, 9468 - 9483 (2007).
PDF file [1.1Mb]
A. Piryatinski, S. Tretiak, T.D. Sewell, and S.D. McGrane, ”Vibrational spectroscopy of polyatomic materials: Semiempirical
calculations of anharmonic couplings and IR Raman linewidth in naphthalene and
PETN crystals”, Phys.
Rev. B, 75, 214306 - 214315 (2007).
PDF file [840K]
R. J. Magyar and S. Tretiak, ”The
implications of spurious charge-transfer in TDDFT on the accurate description
of large molecules and clusters,” J. Chem. Theory and Comput., 3, 976 - 987
(2007).
PDF file [870K]
A. Tamulis, V. I. Tsifrinovich, S. Tretiak, G. P. Berman, D. L. Allara, ” Neutral Radical Molecules Ordered in Self-Assembled Monolayer Systems
for Quantum Information Processing”, Chem. Phys. Lett.,
436, 144 - 149 (2007).
PDF file [700K]
P.T. Araujo, S.K. Doorn, S. Kilina, S. Tretiak, S. Maruyama, H. Chacham, M.A.
Pimenta and A. Jorio, ” Study of the third and fourth optical levels
in carbon nanotubes”, Phys. Rev. Lett., 98, 067401 (2007).
PDF file [1Mb]
A.P. Shreve, E.H. Haroz, S.M. Bachilo, R.B. Weisman, S. Tretiak, S. Kilina, and
S.K. Doorn, ”Determination of
Exciton-Phonon Coupling Elements in Single-Walled Carbon Nanotubes by Raman
Overtone Analysis”, Phys. Rev. Lett., 98, 037405 (2007).
PDF file [200K]
C. Wu, S. Tretiak, and V. Chernyak, ”Excited states
and optical response of a donor-acceptor substituted polyene: a TD-DFT
study,” Chem. Phys. Lett., 433, 305 – 311 (2007).
PDF file [230K]
A. Piryatinski, S.A. Ivanov, S. Tretiak, and V.I. Klimov, ”Effect of Quantum and Dielectric Confinement on the Exciton-Exciton Interaction
Energy in Type-II Core/Shell Semiconductor Nanocrystals,” Nano
Letters, 7, 108 - 115 (2007).
PDF file [360K]
S. Tretiak, S. Kilina, A. Piryatinski, A. Saxena, R.L. Martin and A.R. Bishop, ”Excitons and Peierls distortion in
conjugated carbon nanotubes,” Nano Letters, 7, 86 - 92 (2007).
PDF file [630K]
2006
Z. Tang, R. K. Hicks, R. J. Magyar, S. Tretiak, Y. Gao, H.-L. Wang, ”Synthesis and Characterization of
Amphiphilic Phenylene-Ethynylene Oligomers and Their Langmuir-Blodgett
Films”, Langmuir, 22,
8813-8820 (2006).
PDF file [270K]
A. Piryatinski and S. Tretiak, ”Effect of
Quantum and Dielectric Confinements on the Exciton-Exciton Interaction Energy
in Type-II Core/Shell Semiconductor Nanocrystals,” SPIE
Newsroom 8, 384 (2006).
PDF file [170K]
C. Wu, S. Malinin, S. Tretiak, and V. Chernyak, ”Exciton scattering and localization in branched dendrimeric
structures,” Nature Phys., 2, 631 - 635 (2006).
PDF file [760K]
Related News & Views: PDF file [150K]
A. Gambetta, C. Manzoni, E. Menna, M. Meneghetti, G. Cerullo, G. Lanzani, S.
Tretiak, A. Piryatinski, A. Saxena, R. L. Martin and A. R. Bishop, ”Real time observation of non-linear
vibrational dynamics in semiconducting single wall carbon nanotubes,”
Nature
Phys., 2, 515-520
(2006).
PDF file [320K]
J. Nanda, S. A. Ivanov, H. Htoon,
I. Bezel, A. Piryatinski, S. Tretiak, and V. I. Klimov, ”Absorption cross sections and Auger recombination lifetimes in
inverted core-shell nanocrystals: Implications for lasing performance”,
J.
Appl. Phys., 99, 034309
(2006).
PDF file [530K]
J. F. Kauffman, J. M. Turner, I. V. Alabugin, B. Breiner, E. A. Badaeva, A.
Masunov, and S. Tretiak, ”Two-photon
excitation of substituted enediynes”, J. Phys. Chem. A, 110, 241-251 (2006).
PDF file [320K]
2005
A. Piryatinski, M. Stepanov, S. Tretiak, and V. Chernyak, "Semiclassical scattering on conical intersections", Phys.
Rev. Lett., 70, 223001
(2005).
PDF file [310K]
C. Katan, F. Terenziani, C. Le
Droumaguet, O. Mongin, M. H. V. Werts, S. Tretiak, and Mireille
Blanchard-Desce, "Branching of
dipolar chromophores: effects on linear and nonlinear optical properties," Proc. SPIE Vol. 5935, p. 13-27 in Linear and Nonlinear
Optics of Organic Materials V; Ed. Manfred Eich (2005).
PDF file [760K]
E. A. Badaeva, T. V. Timofeeva, A. Masunov, S. Tretiak, "Role of donor-acceptor strengths and separation on the two-photon
absorption response of cytotoxic dyes: a TD-DFT study," J.
Phys. Chem. A, 109, 7276 (2005).
PDF file [750K]
A. Masunov, S. Tretiak, J. W. Hong, B. Liu, and G. C. Bazan, "Theoretical study of the effects of
solvent environment on photophysical properties and electronic structure of
paracyclophane chromophores", J. Chem. Phys., 122, 224505 (2005).
PDF file [1.1Mb]
C. Katan, L. Porrès, O. Mongin, M. H. V. Werts, F. Terenziani, T. Pons,
J. Mertz, S. Tretiak, and M.
Blanchard-Desce, "Effects of
(multi)branching of dipolar chromophores on photophysical properties and
two-photon absorption," J. Phys. Chem. A, 109, 3024 (2005).
PDF file [610K]
S. Tretiak, K. Igumenshchev and V. Chernyak, "Exciton sizes of conducting polymers predicted by time-dependent
density functional theory", Phys. Rev. B, 71, 033201 (2005).
PDF file [610K]
R. J. Magyar, S. Tretiak, Y.
Gao, H.-L. Wang and A. P. Shreve, "A joint theoretical and experimental study of phenylene-acetylene
molecular wires", Chem. Phys. Lett., 401, 149 (2005).
PDF file [600K]
2004
S. Tretiak, A. Piryatinski, A. Saxena, R. L. Martin, and A. R. Bishop, "On the existence of photoexcited
breathers in conducting polymers," Phys. Rev. B, 70, 233203 (2004).
PDF file [64K]
A. Piryatinski, S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop "Three-pulse photon-echo spectroscopy
as a probe of the photoexcited electronic state manifold in coupled
electron-phonon system", Phys. Rev. B (Rapid Comm.), 70, 161404 (2004).
PDF file [240K]
I. Franco and S. Tretiak, "Electron-vibrational dynamics of
photoexcited polyfluorenes," J. Am. Chem. Soc., 126, 12130 (2004).
PDF file [660K]
G. P. Bartholomew, M. Rumi, S. J. K. Pond, J. W. Perry, S. Tretiak and G. C.
Bazan "Two-photon absorption in
three-dimensional chromophores based on [2.2] - Paracyclophane," J.
Am. Chem. Soc., 126,
11529 (2004).
PDF file [210K]
S. A. Ivanov, J. Nanda, A. Piryatinski, M. Achermann, L. P. Balet, I. V. Bezel,
P. O. Anikeeva, S. Tretiak, and V. I. Klimov, "Light amplification using inverted core/shell nanocrystals:
towards lasing in the single-exciton regime", J. Phys. Chem. B,
108, 10625 (2004).
PDF file [440K]
N. Kobko, A. Masunov and S.
Tretiak, "Calculations of the
third-order nonlinear optical responses in push-pull chromophores with a
time-dependent density functional theory," Chem. Phys. Lett.,
392, 444 (2004).
PDF file [334K]
A. Masunov and S. Tretiak, "Prediction
of two photon absorption properties for the large organic molecules using the
time-dependent density functional theory," J. Phys. Chem. B, 108, 889 (2004).
PDF file [150K]
2003
A. M. Moran, A. Myers Kelley, and S. Tretiak, "Excited state molecular dynamics
simulations of nonlinear push–pull chromophores," Chem.
Phys. Lett., 367, 293
(2003).
PDF file [330K]
S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, "Photoexcited breathers in conjugated polyenes: An excited state
molecular dynamics study," Proc. Nat. Acad. Sci. USA, 100, 2185 (2003).
PDF file [400K]
I. Franco and S. Tretiak, "Photoexcitation
dynamics of polyfluorenes in the presence of chemical defects: a theoretical
study," Chem. Phys. Lett., 372,
403 (2003).
PDF file [400K]
S. Tretiak and V. Chernyak, "Resonant
nonlinear polarizabilities in the time-dependent density functional (TDDFT)
theory," J. Chem. Phys., 119,
8809 (2003).
PDF file [200K]
S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, "Photoexcitation dynamics in polyconjugated molecules," Attidella
Fondazione Giorgio Ronchi, ANNO-LVIII, 6, 819 (2003).
PDF file [170K]
2002
I. H. Campbell, D. L. Smith, S. Tretiak, R. L. Martin, C. J. Neef and J. P.
Ferraris, "Excitation transfer
processes in a phosphor-doped poly(p-phenylene vinylene) light-emitting
diode," Phys. Rev. B, 6508,
5210 (2002).
PDF file [100K]
S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, "Conformational dynamics of photoexcited conjugated
molecules," Phys. Rev. Lett., 89, 97402 (2002).
PDF file [300K]
S. Tretiak and S. Mukamel, "Density
matrix analysis and simulation of electronic excitations in conjugated and
aggregated molecules," Chem. Rev., 102, 3171 (2002). [REVIEW]
PDF file [1Mb]
S. A. Crooker, J. Hollingsworth, S. Tretiak, and V. I. Klimov, "Spectrally resolved dynamics of energy
transfer in quantum-dot assemblies: Towards engineered energy flows in
artificial materials," Phys. Rev. Lett., 89, 6802 (2002).
PDF file [550K]
K. A. Nguyen, R. Pachter, S. Tretiak, V. Chernyak, and S. Mukamel, "Analysis of absorption spectra of zinc
porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives,"
J.
Phys. Chem. B, 106,
10285 (2002).
PDF file [1Mb]
S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, "Geometry relaxation of photoexcited states in conjugated
molecules," Phase Transitions, 75, 725 (2002).
PDF file [130K]
2001
V. Chernyak, S. Tretiak, E. V. Tsiper, T. Meier, and S. Mukamel, "Semiclassical effective Hamiltonian
for coupled electronic and nuclear optical response", CMT22
Workshop Proc., Vol. 14, Condensed Matter Theories, Vanderbilt
University, D. Ernst, Editor (2001).
PDF file [152K]
J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, S. Tretiak, K. Tsyganenko, K.
Kuldova, H. P. Trommsdorff, C. Kryschi, "Reaction
dynamics of a photochromic fluorescing dithienylethene," J.
Phys. Chem. A, 105, 1741 (2001).
PDF file [120K]
S. Tretiak, R. L. Martin, A. Saxena, and A. R. Bishop, "CEO/semiempirical calculations of static nonlinear
polarizabilities in conjugated molecules," J. Chem. Phys., 115, 699 (2001).
PDF file [270K]
S. Tretiak, "Random phase
approximation/semiempirical computations of electronic structure of extended
organic molecules" Chapter in Recent Research Developments in Physical
Chemistry, 5th issue, p. 721 Kerala, India, (2001). [REVIEW]
PDF file [1Mb]
2000
M. Schulz, S. Tretiak, V. Chernyak, and S. Mukamel, "Size scaling of third-order off-resonant polarizabilities;
Electronic coherence in organic oligomers", J. Am. Chem. Soc.,
112, 452 (2000).
PDF file [468K]
S. Wang, G. C. Bazan, S. Tretiak, and S. Mukamel, "Oligophenylenevinylene Phane dimers: Probing the effect of
contact site on the optical properties of bichromophoric pairs", J.
Am. Chem. Soc., 122, 1289 (2000).
PDF file [1.35Mb]
A. Piryatinski, S. Tretiak, V. Chernyak, and S. Mukamel, "Simulations of two- dimensional femtosecond infrared
photon-echoes of glycine dipeptide", J. Raman Spect.,
31, 125 (2000).
PDF file [3.4Mb]
V. Chernyak, S. Tretiak, and S. Mukamel, "Electronic
versus vibrational optical nonlinearities of push-pull polymers", Chem.
Phys. Lett., 319, 261 (2000).
PDF file [79K]
J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, D. Schmid, S. Tretiak, E. V.
Tsiper, and C. Kryschi, "Femtosecond
reaction dynamics of a photochromic dithienylethene derivative", J.
Lum., 87-9, 742 (2000).
PDF file [134K]
T. Minami, S. Tretiak, V. Chernyak, and S. Mukamel, "Frenkel-exciton Hamiltonian for dendrimeric nanostar", J.
Lum., 87-9, 115 (2000).
PDF file [146K]
S. Tretiak, C. Middleton, V. Chernyak, and S. Mukamel, "Exciton Hamiltonian for the Bacteriochlorophyll System in the LH2
Antenna Complex of Purple Bacteria", J. Phys. Chem. B,
104, 4519 (2000).
PDF file [1Mb]
S. Tretiak, "Effective Computing at
CNLS", Published on Web: http://cnls.lanl.gov/Internal/Computing/Software/cnls_computation_ug.pdf,
(2000).
PDF file [94K]
V. Chernyak, S. Tretiak, M. Schulz, E. V. Tsiper, and S. Mukamel, "Krylov-space algorithms for
time-dependent Hartree-Fock and density functional computations", J.
Chem. Phys., 113, 36 (2000).
PDF file [100K]
S. Tretiak, C. Middleton, V. Chernyak, and S. Mukamel, “Localized and Delocalized Electronic Excitations in Biological
and Artificial Antenna Complexes", Photoinduced Charge Transfer,
L. Rothberg, Editor (World Scientific, 2000).
PDF file [630K]
S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop, "Interchain Electronic Excitations in Poly(phenylenevinylene)
(PPV) Aggregates", J. Phys. Chem. B, 104, 7029
(2000).
PDF file [560K]
S. Tretiak, C. Middleton, V. Chernyak, and S. Mukamel, "Bacteriochlorophyll and Carotenoid Excitonic Couplings in the LH2
System of Purple Bacteria", J. Phys. Chem. B, 104,
9540 (2000).
PDF file [722K]
S. Tretiak, A. Saxena, R. L. Martin, and A. R. Bishop, "CEO/semiempirical calculations of uv-visible spectra in
conjugated molecules", Chem. Phys. Lett, 331, 561
(2000).
PDF file [420K]
1999
S. Tretiak "Collective Electronic
Excitations in Spectroscopy of Conjugated and Aggregated Molecules", Ph.D.
Thesis, University of Rochester (1999).
PostScript ZIP file [3Mb] PDF file [6Mb]
E. V. Tsiper, V. Chernyak, S. Tretiak, and S. Mukamel, "Ground-state density-matrix algorithm for excited-state adiabatic
surfaces: application to polyenes", Chem. Phys. Lett.,
302, 77 (1999).
PDF file [80K]
E. Y. Poliakov, V. Chernyak, S. Tretiak, and S. Mukamel, "Exciton-scaling and optical
excitations of self-similar Phenylacetylene Dendrimers", J.
Chem. Phys., 110, 8161 (1999).
PDF file [350K]
E. V. Tsiper, V. Chernyak, S. Tretiak, and S. Mukamel, "Density-matrix-spectroscopic-algorithm for excited state
adiabatic surfaces and molecular dynamics of a protonated Schiff base",
J. Chem. Phys., 110, 8328 (1999).
PDF file [300K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Electronic
screening in second order optical polarizabilities of elongated donor/acceptor
polyenes", Chem. Phys., 245, 145 (1999).
PDF file [6.3Mb]
J. Ern, A. T. Bens, H.-D. Martin, S. Mukamel, D. Schmid, S. Tretiak, E. Tsiper
and C. Kryschi, "Reaction dynamics
of photochromic dithienylethene derivates", Chem. Phys., 246, 115 (1999).
PDF file [480K]
V. Chernyak, E. Y. Poliakov, S. Tretiak, and S. Mukamel, "Localized optical excitations and two-exciton spectroscopy of
phenylacetylene Dendrimers", in Dynamics in Small Confining Systems
IV, Mat. Res. Soc. Proc., J. M. Drake, G. S. Grest, J. Klafter,
and R. Kopleman Eds., vol. 543, 327 (1999).
PDF file [426K]
V. Chernyak, E. Y. Poliakov, S. Tretiak, and S. Mukamel, "Two-exciton states and spectroscopy of phenylacetylene
dendrimers", J. Chem. Phys., 111, 4158 (1999).
PDF file [520K]
S. Tretiak, W. M. Zhang, V. Chernyak, and S. Mukamel, "Excitonic couplings and electronic coherence in bridged
naphthalene dimers", Proc. Nat. Acad. Sci. USA, 96,
13003 (1999).
PDF file [545K]
1998
S. Tretiak, V. Chernyak, and S. Mukamel, "Origin,
Scaling, and Saturation of Second Order Polarizabilities in Donor/Acceptor
Polyenes", Chem. Phys. Lett., 287, 75 (1998).
PDF file [500K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Localized
Electronic Excitations in Phenylacetylene Dendrimers", J.
Phys. Chem. B, (journal cover
page) 102, 3310 (1998). [FEATURE ARTICLE]
PDF file [430K]
Related journal cover page: PDF file [210K]
G. C. Bazan, W. J. Oldham, Jr., R. J. Lachicotte, S. Tretiak, V. Chernyak, and
S. Mukamel, "Stilbenoid Dimers:
Dissection of a Paracyclophane Chromophore", J. Am. Chem. Soc.,
120, 9188 (1998).
PDF file [830K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Excited
electronic states of carotenoids: Time-dependent density-matrix-response
algorithm", Int. J. Quant. Chem., 70, 711 (1998).
PDF file [630K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Real-space
analysis of electronic excitations in free-base (H2P) and magnesium
(MgP) porphins", Chem. Phys. Lett., 297, 357
(1998).
PDF file [350K]
1997
T. Meier, S. Tretiak, V. Chernyak, and S. Mukamel, "Electronic-Oscillator Analysis of Femtosecond Four-Wave Mixing in
Conjugated Polyenes", Phys. Rev. B, 55, 4960 (1997).
PDF file [365K]
S. Mukamel, S. Tretiak, Th. Wagersreiter, and V. Chernyak, "Electronic-Coherence and Collective Optical Excitations of
Conjugated Molecules", Science, 277, 781 (1997).
PDF file [690K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Two-Dimensional
Real-Space Analysis of Optical Excitations in Acceptor-Substituted
Carotenoids", J. Am. Chem. Soc., 119, 11408
(1997).
PDF file [660K]
1996
S. Tretiak, V. Chernyak, and S. Mukamel, "Collective Electronic Oscillators for Nonlinear Optical Response of
Conjugated Molecules", Chem. Phys. Lett., 259, 55
(1996).
PDF file [315K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Recursive
Density-Matrix-Spectral-Moment Algorithm for Molecular Nonlinear
Polarizabilities", J. Chem. Phys., 105, 8914
(1996).
PDF file [325K]
S. Tretiak, V. Chernyak, and S. Mukamel, "Chemical Bonding and Size-Scaling of Nonlinear Polarizabilities of
Conjugated Polymers", Phys. Rev. Lett., 77, 4656
(1996).
PDF file [144K]