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Sergei Tretiak

Sergei Tretiak

Email
Phone (505) 667-8351

Capabilities

  • CINT
  • Prediction: theory, modeling and computational techniques

Expertise

Theory

Education

Ph.D., Chemistry, University of Rochester, 1998

M.S., Physics (Highest Honors), Institute of Physics and Technology,1994

 

LANL Positions

Technical Staff Member, Theoretical Division 2001 – Present

Staff Scientist, Center for Integrated Nanotechnologies (CINT) 2005 – Present

Director's Postdoctoral Fellow, Theoretical Division 1999 – 2001

 

Awards

LANL Fellows Prize (2010)

Slansky Fellow Award (2001)

LANL Director's Postdoctoral Fellow (1999-2001)

Arnold Weissberger Fellow (1997-1998)

Graduate Student Award in Computational Chemistry (1996)

Elon Huntington Hooker Fellow (1996-1997)

Sherman Clarke Fellow (1996-1997)

Diploma with Honor, Moscow Institute of Physics and Technology (1994)

 

Publications

[Wu, C * Malinin, SV * Tretiak, S * Chernyak, VY], "Exciton scattering and localization in branched dendrimeric structures", NATURE PHYSICS, Vol.2, iss.9, p.631-635, SEP 2006.

[Piryatinski, A * Stepanov, M * Tretiak, S * Chernyak, V], "Photoexcited wavepacket scattering on conical intersections: Semiclassical expansion", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.231, MAR 26 2006.

[Tang, ZX * Hicks, RK * Magyar, RJ * Tretiak, S * Gao, Y * Wang, HL], "Synthesis and characterization of amphiphilic phenylene ethynylene oligomers and their Langmuir-Blodgett films", LANGMUIR, Vol.22, iss.21, p.8813-8820, OCT 10 2006.

[Tretiak, S * Kilina, S * Piryatinski, A * Saxena, A * Martin, RL * Bishop, AR], "Excitons and peierls distortion in conjugated carbon nanotubes", NANO LETTERS, Vol.7, iss.1, p.86-92, JAN 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, Vol.3, iss.3, p.976-987, MAY-JUN 2007.

[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, Vol.99, iss.3, 034309, FEB 1 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, Vol.2, iss.8, p.515-520, AUG 2006.

[Kauffman, JF * Turner, JM * Alabugin, IV * Breiner, B * Kovalenko, SV * Badaeva, EA * Masunov, A * Tretiak, S], "Two-photon excitation of substituted enediynes", JOURNAL OF PHYSICAL CHEMISTRY A, Vol.110, iss.1, p.241-251, JAN 12 2006.

[Wu, C * Tretiak, S * Chernyak, VY], "Excited states and optical response of a donor-acceptor substituted polyene: A TD-DFT study", CHEMICAL PHYSICS LETTERS, Vol.433, iss.4-6, p.305-311, JAN 12 2007.

[Tamulis, A. * Tsifrinovich, V.I. * Tretiak, S. * Berman, G.P. * Allara, D.L.], "Neutral radical molecules ordered in self-assembled monolayer systems for quantum information processing", Chemical Physics Letters, Vol.436, iss.1-3, p.144-149, 20070227.

[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, Vol.7, iss.1, p.108-115, JAN 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, Vol.98, iss.3, 037405, JAN 19 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, Vol.98, iss.6, 067401, FEB 9 2007.

[Kilina, S * Tretiak, S * Yarotski, DA * Zhu, JX * Modine, N * Taylor, A * Balatsky, AV], "Electronic properties of DNA base molecules adsorbed on a metallic surface", JOURNAL OF PHYSICAL CHEMISTRY C, Vol.111, iss.39, p.14541-14551, OCT 4 2007.

[Tretiak, S], "Triplet state absorption in carbon nanotubes: A TD-DFT study", NANO LETTERS, Vol.7, iss.8, p.2201-2206, AUG 2007.

[Igumenshchev, KI * Tretiak, S * Chernyak, VY], "Excitonic effects in a time-dependent density functional theory", JOURNAL OF CHEMICAL PHYSICS, Vol.127, iss.11, 114902, SEP 21 2007.

[Katan, C * Tretiak, S * Werts, MHV * 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", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.111, iss.32, p.9468-9483, AUG 16 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, Vol.75, iss.21, 214306, JUN 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, Vol.111, iss.30, p.11139-11149, AUG 2 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, Vol.129, iss.38, p.11708-11719, SEP 26 2007.

[Kilina, S. * Tretiak, S.], "Excitonic and vibrational properties of single-walled semiconducting carbon nanotubes", Advanced Functional Materials, Vol.17, iss.17, p.3405-3420, 20071123.

[Tang, ZX * 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 pi-pi and dipole-dipole interactions", THIN SOLID FILMS, Vol.516, iss.1, p.58-66, NOV 1 2007.

[Badaeva, E. * Tretiak, S.], "Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study", Chemical Physics Letters, Vol.450, iss.4-6, p.322-328, 20080104.

[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, Vol.100, iss.5, 057405, FEB 8 2008.

[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, Vol.76, iss.24, 241201, DEC 2007.

[Tretiak, S * Katan, C * Terenziani, F * Blanchard-Desce, M], "Nonlinear optical response and photodynamics of conjugated molecules: Effects of branching and substitution", LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES, Vol.7A-B, p.1266-1269, 2006.

[Tao, JM * Tretiak, S * Zhu, JX], "Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies", JOURNAL OF CHEMICAL PHYSICS, Vol.128, iss.8, 084110, FEB 28 2008.

[Galperin, M * Tretiak, S], "Linear optical response of current-carrying molecular junction: A nonequilibrium Greens function-time-dependent density functional theory approach", JOURNAL OF CHEMICAL PHYSICS, Vol.128, iss.12, 124705, MAR 28 2008.

[Becker, K * Da Como, E * Feldmann, J * Scheliga, F * Csanyi, 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, Vol.112, iss.16, p.4859-4864, APR 24 2008.

[Kilina, S * Tretiak, S * Doorn, SK * Luo, ZT * 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, Vol.105, iss.19, p.6797-6802, MAY 13 2008.

[Piryatinski, A * Tretiak, S * Chernyak, VY], "Dynamical variational approach to non-adiabatic electronic structure", CHEMICAL PHYSICS, Vol.347, iss.1-3, p.25-38, MAY 23 2008.

[Kilina, S * Batista, ER * Yang, P * Tretiak, S * Saxena, A * Martin, RL * Smith, DL], "Electronic structure of self-assembled amorphous polyfluorenes", ACS NANO, Vol.2, iss.7, p.1381-1388, JUL 2008.

[Yang, P * Tretiak, S * Masunov, AE * Ivanov, S], "Quantum chemistry of the minimal CdSe clusters", JOURNAL OF CHEMICAL PHYSICS, Vol.129, iss.7, 074709, AUG 21 2008.

[Lucero, MJ * Niklasson, AMN * Tretiak, S * Challacombe, M], "Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory", JOURNAL OF CHEMICAL PHYSICS, Vol.129, iss.6, 064114, AUG 14 2008.

[Terenziani, F * Katan, C * Badaeva, E * Tretiak, S * Blanchard-Desce, M], "Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments", ADVANCED MATERIALS, Vol.20, iss.24, p.4641-4678, DEC 17 2008.

[Wu, C * Malinin, SV * Tretiak, S * Chernyak, VY], "Exciton scattering approach for branched conjugated molecules and complexes. III. Applications", JOURNAL OF CHEMICAL PHYSICS, Vol.129, iss.17, 174113, NOV 7 2008.

[Wu, C * Malinin, SV * Tretiak, S * Chernyak, VY], "Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism", JOURNAL OF CHEMICAL PHYSICS, Vol.129, iss.17, 174111, NOV 7 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", JOURNAL OF CHEMICAL PHYSICS, Vol.129, iss.17, 174112, NOV 7 2008.

[Tao, JM * Tretiak, S * Zhu, JX], "Absorption Spectra of Blue-Light-Emitting Oligoquinolines from Time- Dependent Density Functional Theory", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.112, iss.44, p.13701-13710, NOV 6 2008.

[Tretiak, S * Isborn, CM * Niklasson, AMN * Challacombe, M], "Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories", JOURNAL OF CHEMICAL PHYSICS, Vol.130, iss.5, 054111, FEB 7 2009.

[Thorsmolle, 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, Vol.102, iss.1, 017401, JAN 9 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, Vol.9, iss.1, p.12-17, JAN 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", JOURNAL OF CHEMICAL PHYSICS, Vol.130, iss.8, 081104, FEB 28 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, Vol.131, iss.22, p.7717-7726, JUN 10 2009.

[Tao, JM * 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, Vol.5, iss.4, p.866-872, APR 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, Vol.11, iss.21, p.4113-4123, 2009.

[Korzdorfer, T * Tretiak, S * Kummel, S], "Fluorescence quenching in an organic donor-acceptor dyad: A first principles study", JOURNAL OF CHEMICAL PHYSICS, Vol.131, iss.3, 034310, JUL 21 2009.

[Thorsml V.K. * Averitt, R.D. * Demsar, J. * Smith, D.L. * Tretiak, S. * Martin, R.L. * Chi, X. * Crone, B.K. * Ramirez, A.P. * Taylor, A.J.], "Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: Influence of morphology on relaxation processes", Physica B: Condensed Matter, Vol.404, iss.19, p.3127-3130, 20091015.

[Tao, JM * Tretiak, S * Zhu, JX], "Prediction of excitation energies for conjugated polymers using time-dependent density functional theory", PHYSICAL REVIEW B, Vol.80, iss.23, 235110, DEC 2009.

[Tretiak, S], "PHYS 267-Theoretical study of electronic properties of disordered and self assembled soft materials", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.235, APR 6 2008.

[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", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.114, iss.9, p.3152-3169, MAR 11 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, Vol.132, iss.12, 124103, MAR 28 2010.

[Fernandez-Alberti, S. * Kleiman, V.D. * Tretiak, S. * Roitberg, A.E.], "Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer", Journal of Physical Chemistry A, vol.113, no.26, p.7535-42, 2 July 2009.

[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, Vol.81, iss.7, 075205, FEB 2010.

[Goel, S * Velizhanin, KA * Piryatinski, A * Tretiak, S * Ivanov, SA], "DFT Study of Ligand Binding to Small Gold Clusters", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol.1, iss.6, p.927-931, MAR 18 2010.

[Chernyak, VY * Wu, C * Malinin, SV * Tretiak, S], "PHYS 280-Electronic excitations in branched conjugated molecules, exciton scattering approach", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.235, APR 6 2008.

[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, Vol.12, iss.31, p.8902-8913, 2010.

[Katan, C. * Tretiak, S. * Even, J.], "Two-photon transitions in triazole based quadrupolar and octupolar chromophores: a TD-DFT investigation", Proceedings of the SPIE - The International Society for Optical Engineering, vol.7712, p.77123D, 2010.

[Duque, JG * Chen, H * Kilina, S * Tretiak, S * Shreve, A * Tu, XM * Zheng, M * Swan, A * Doorn, SK], "Resonant Raman Spectroscopy of Chirality-Enriched Semiconducting Single Walled Carbon Nanotubes", AIP Conference Proceedings, Vol.1267, p.79-80, 2010.

[Tretiak, S * Fernandez-Alberti, S * Roitberg, A], "Modeling of Non-Adiabatic Photoinduced Dynamics and Energy Transfer in Conjugated Molecules", AIP Conference Proceedings, Vol.1267, p.182-182, 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, Vol.1, iss.18, p.2699-2704, SEP 16 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, Vol.6, iss.11, spec. iss.3285, p.3410-3426, NOV 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, Vol.1, iss.23, p.3396-3400, DEC 2 2010.

[Badaeva, E * Harpham, MR * Guda, R * Suzer, O * Ma, CQ * Bauerle, P * Goodson, T * Tretiak, S], "Excited-State Structure of Oligothiophene Dendrimers Computational and Experimental Study", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.114, iss.48, p.15808-15817, DEC 9 2010.

[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, Vol.2, iss.6, p.566-571, MAR 17 2011.

[Kobayashi, T. * Juan Du * Wei Feng * Yoshino, K. * Tretiak, S. * Saxena, A. * Bishop, A.R.], "Observation of breather and soliton in a substituted polythiophene with a degenerate ground state", Physica Status Solidi C, vol.8, no.1, p.74-9, Jan. 2011.

[Wettach, H * Hoger, S * Chaudhuri, D * Lupton, JM * Liu, F * Lupton, EM * Tretiak, S * Wang, GJ * Li, M * De Feyter, S * Fischer, S * Forster, S], "Synthesis and properties of a triphenylene-butadiynylene macrocycle", JOURNAL OF MATERIALS CHEMISTRY, Vol.21, iss.5, p.1404-1415, 2011.

[Kilina, Svetlana * Yarotski, Dzmitry * Doorn, Stephen K. * Balatsky, Alexander * Tretiak, Sergei], "Cross- and parallel-polarized excitations in carbon nanotubes: DNA assembly in hybrid carbon nanotube systems", Abstracts of Papers American Chemical Society, Vol.238, p.293-PHYS, AUG 16 2009.

[Nelson, T * Fernandez-Alberti, S * Chernyak, V * Roitberg, AE * Tretiak, S], "Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.115, iss.18, p.5402-5414, MAY 12 2011.

[Li, H * Wu, C * Malinin, SV * Tretiak, S * Chernyak, VY], "Exciton Scattering on Symmetric Branching Centers in Conjugated Molecules", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.115, iss.18, p.5465-5475, MAY 12 2011.

[Fischer, SA * Crotty, AM * Kilina, SV * Ivanov, SA * Tretiak, S], "Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals", NANOSCALE, Vol.4, iss.3, p.904-914, 2012.

[Chernyak, VY * Knoester, J * Tretiak, S], "Tribute to Shaul Mukamel", JOURNAL OF PHYSICAL CHEMISTRY B, Vol.115, iss.18, p.5037-5038, MAY 12 2011.

[Alberta, VV * Badaeva, E * Kilina, S * Sykora, M * Tretiak, S], "The Frenkel exciton Hamiltonian for functionalized Ru(II)-bpy complexes", JOURNAL OF LUMINESCENCE, Vol.131, iss.8, p.1739-1746, AUG 2011.

[Yang, Ping * Batista, Enrique R. * Tretiak, Sergei * Saxena, Avadh B. * Martin, Richard L. * Smith, Darryl L.], "Probing morphological effects of OLED using first principle calculations", Abstracts of Papers American Chemical Society, Vol.234, p.7-PMSE, AUG 19 2007.

[Duque, JG * Chen, H * Swan, AK * Shreve, AP * Kilina, S * Tretiak, S * Tu, XM * Zheng, M * Doorn, SK], "Violation of the Condon Approximation in Semiconducting Carbon Nanotubes", ACS NANO, Vol.5, iss.6, p.5233-5241, JUN 2011.

[Koposov, AY * Cardolaccia, T * Albert, V * Badaeva, E * Kilina, S * Meyer, TJ * Tretiak, S * Sykora, M], "Formation of Assemblies Comprising Ru-Polypyridine Complexes and CdSe Nanocrystals Studied by ATR-FTIR Spectroscopy and DFT Modeling", LANGMUIR, Vol.27, iss.13, p.8377-8383, JUL 5 2011.

[Nayyar, IH * Batista, ER * Tretiak, S * Saxena, A * Smith, DL * Martin, RL], "DFT study of polaron formation in pi-conjugated polymers: Role of environment and long range behaviour of the exchange functional", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.241, MAR 27 2011.

[Nelson, T * Fernandez-Alberti, S * Chernyak, V * Roitberg, AE * Tretiak, S], "NA-ESMD modeling of photoinduced dynamics in conjugated molecules", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.241, MAR 27 2011.

[Albert, V.V. * Ivanov, S.A. * Tretiak, S. * Kilina, S.V.], "Electronic structure of ligated cdse clusters: Dependence on DFT methodology", Journal of Physical Chemistry C, Vol.115, iss.32, p.15793-15800, 20110818.

[Yang, P * Tretiak, S * Ivanov, S], "Influence of Surfactants and Charges on CdSe Quantum Dots", JOURNAL OF CLUSTER SCIENCE, Vol.22, iss.3, p.405-431, SEP 2011.

[Tao, JM * Tretiak, S * Zhu, JX], "Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory", MATERIALS, Vol.3, iss.5, p.3430-3467, MAY 2010.

[Tretiak, S], "From excitons and phonons to dynamics and transport in nanoscale materials", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.242, AUG 28 2011.

[Tretiak, S], "Modeling of photoinduced relaxation pathways in conjugated polymers", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.242, AUG 28 2011.

[Batista, ER * Yang, P * He, HY * Tretiak, S * Martin, R * Smith, D], "First-principle studies of charge mobility in conjugated organic polymers", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol.242, AUG 28 2011.

[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, Vol.116, iss.5, p.3242-3249, FEB 9 2012.

[Nelson, T * Fernandez-Alberti, S * Chernyak, V * Roitberg, AE * Tretiak, S], "Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters", JOURNAL OF CHEMICAL PHYSICS, Vol.136, iss.5, 054108, FEB 7 2012.

[Clark, J * Nelson, T * Tretiak, S * Cirmi, G * Lanzani, G], "Femtosecond torsional relaxation", NATURE PHYSICS, Vol.8, iss.3, p.225-231, MAR 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, Vol.116, iss.12, p.6831-6840, MAR 29 2012.

[Kilina, S * Ramirez, J * Tretiak, S], "Brightening of the Lowest Exciton in Carbon Nanotubes via Chemical Functionalization", NANO LETTERS, Vol.12, iss.5, p.2306-2312, MAY 2012.

[Fernandez-Alberti, S. * Roitberg, A.E. * Nelson, T. * Tretiak, S.], "Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules", Journal of Chemical Physics, Vol.137, iss.1, 014512, 20120707.

[Kilina, S. * Velizhanin, K.A. * Ivanov, S. * Prezhdo, O.V. * Tretiak, S.], "Surface ligands increase photoexcitation relaxation rates in Cdse quantum dots", ACS Nano, Vol.6, iss.7, p.6515-6524, 20120724.

[Soler, MA * Roitberg, AE * Neson, T * Tretiak, S * Fernandez-Alberti, S], "Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers", JOURNAL OF PHYSICAL CHEMISTRY A, Vol.116, iss.40, p.9802-9810, OCT 11 2012.

[Fernandez-Alberti, S. * Roitberg, A.E. * Kleiman, V.D. * Nelson, T. * Tretiak, S.], "Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers", Journal of Chemical Physics, Vol.137, iss.22, p.22A526, 14 Dec. 2012.

[Li, Hao * Chernyak, Vladimir Y. * Tretiak, Sergei], "Natural atomic orbital representation for optical spectra calculations in the exciton scattering approach", Journal of Physical Chemistry Letters, Vol.3, iss.24, p.3734-3739, 2012.

[Ramirez, Jessica * Mayo, Michael L. * Kilina, Svetlana * Tretiak, Sergei], "Electronic structure and optical spectra of semiconducting carbon nanotubes functionalized by diazonium salts", CHEMICAL PHYSICS, Vol.413, p.89-101, FEB 21 2013.

[Nayyar, Iffat H. * Batista, Enrique R. * Tretiak, Sergei * Saxena, Avadh * Smith, Darryl L. * Martin, Richard L.], "Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers", JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol.9, iss.2, p.1144-1154, FEB 2013.

[Duque, Juan G. * Oudjedi, Laura * Crochet, Jared J. * Tretiak, Sergei * Lounis, Brahim * Doorn, Stephen K. * Cognet, Laurent], "Mechanism of Electrolyte-Induced Brightening in Single-Wall Carbon Nanotubes", JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol.135, iss.9, p.3379-3382, MAR 6 2013.

[Zhugayevych, Andriy * Postupna, Olena * Bakus, Ronald C., II * Welch, Gregory C. * Bazan, Guillermo C. * Tretiak, Sergei], "Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport", JOURNAL OF PHYSICAL CHEMISTRY C, Vol.117, iss.10, p.4920-4930, MAR 14 2013.

[Kilina, Svetlana * Dandu, Naveen * Batista, Enrique R. * Saxena, Avadh * Martin, Richard L. * Smith, Darryl L. * Tretiak, Sergei], "Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers", JOURNAL OF PHYSICAL CHEMISTRY LETTERS, Vol.4, iss.9, p.1453-1459, MAY 2 2013.

[Nayyar, Iffat H. * Batista, Enrique R. * Tretiak, Sergei * Saxena, Avadh * Smith, Darryl L. * Martin, Richard L.], "Effect of trans- and cis-isomeric defects on the localization of the charged excitations in ?-conjugated organic polymers", Journal of Polymer Science, Part B: Polymer Physics, Vol.51, iss.12, p.935-942, 2013.

[Park, Young Il * Kuo, Cheng-Yu * Martinez, Jennifer S. * Park, Young-Shin * Postupna, Olena * Zhugayevych, Andriy * Kim, Seungho * Park, Jongwook * Tretiak, Sergei * Wang, Hsing-Lin], "Tailored electronic structure and optical properties of conjugated systems through aggregates and dipole-dipole interactions", ACS Applied Materials and Interfaces, Vol.5, iss.11, p.4685-4695, 2013.

[Nelson, Tammie * Fernandez-Alberti, Sebastian * Roitberg, Adrian E. * Tretiak, Sergei], "Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence", Journal of Chemical Physics, Vol.138, iss.22, p.224111, 2013.

[Nelson, Tammie * Fernandez-Alberti, Sebastian * Roitberg, Adrian E. * Tretiak, Sergei], "Conformational disorder in energy transfer: beyond Forster theory", PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol.15, iss.23, p.9245-9256, 2013.