Sergei Tretiak | Academic Influence

Sergei Tretiak's AcademicInfluence.com Rankings

Sergei Tretiak

Computer Science

#5435

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#5743

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Computational Linguistics

#759

World Rank

#772

Historical Rank

Machine Learning

#1448

World Rank

#1470

Historical Rank

Artificial Intelligence

#1679

World Rank

#1711

Historical Rank

computer-science Degrees

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Computer Science

Sergei Tretiak's Degrees

PhD Computer Science Stanford University
Masters Computer Science University of California, Berkeley
Bachelors Computer Science University of California, Berkeley

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Sergei Tretiak's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

High-efficiency solution-processed perovskite solar cells with millimeter-scale grains (2015) (2777)
High-efficiency two-dimensional Ruddlesden–Popper perovskite solar cells (2016) (2250)
Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites (2017) (710)
Spectrally resolved dynamics of energy transfer in quantum-dot assemblies: towards engineered energy flows in artificial materials. (2002) (547)
Light-activated photocurrent degradation and self-healing in perovskite solar cells (2016) (505)
Light-induced lattice expansion leads to high-efficiency perovskite solar cells (2018) (460)
Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments (2008) (444)
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules. (2002) (429)
Scaling law for excitons in 2D perovskite quantum wells (2018) (422)
Type-II core/shell CdS/ZnSe nanocrystals: synthesis, electronic structures, and spectroscopic properties. (2007) (362)
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning (2019) (307)
Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors. (2016) (292)
Effects of (multi)branching of dipolar chromophores on photophysical properties and two-photon absorption. (2005) (283)
Conformational dynamics of photoexcited conjugated molecules. (2002) (277)
Electronic coherence and collective optical excitations of conjugated molecules (1997) (260)
Third and fourth optical transitions in semiconducting carbon nanotubes. (2007) (249)
Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters. (2007) (246)
Effect of surface ligands on optical and electronic spectra of semiconductor nanoclusters. (2009) (227)
Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials. (2016) (220)
Stable Light‐Emitting Diodes Using Phase‐Pure Ruddlesden–Popper Layered Perovskites (2018) (206)
Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors. (2009) (185)
Effect of quantum and dielectric confinement on the exciton-exciton interaction energy in type II core/shell semiconductor nanocrystals. (2007) (185)
Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials. (2014) (172)
Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide (2018) (167)
Exciton sizes of conducting polymers predicted by time-dependent density functional theory (2005) (158)
Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules. (2011) (154)
Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes (2006) (150)
Light Amplification Using Inverted Core/Shell Nanocrystals: Towards Lasing in the Single-Exciton Regime (2004) (147)
Stilbenoid Dimers: Dissection of a Paracyclophane Chromophore (1998) (145)
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules. (2012) (142)
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials. (2020) (141)
Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory (2004) (141)
Localized Electronic Excitations in Phenylacetylene Dendrimers (1998) (137)
Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures. (2015) (132)
Femtosecond torsional relaxation (2012) (124)
Scanning tunneling microscopy of DNA-wrapped carbon nanotubes. (2009) (121)
Two-photon absorption in three-dimensional chromophores based on [2.2]-paracyclophane. (2004) (121)
Electronic structure and chemical nature of oxygen dopant states in carbon nanotubes. (2014) (121)
Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals. (2010) (120)
Two-photon transitions in quadrupolar and branched chromophores: experiment and theory. (2007) (116)
Self-trapping of excitons, violation of Condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes. (2014) (113)
Surface ligands increase photoexcitation relaxation rates in CdSe quantum dots. (2012) (113)
Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite (2018) (113)
A sensitive and robust thin-film x-ray detector using 2D layered perovskite diodes (2020) (106)
Bacteriochlorophyll and Carotenoid Excitonic Couplings in the LH2 System of Purple Bacteria (2000) (105)
Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes. (2016) (103)
Effect of Precursor Solution Aging on the Crystallinity and Photovoltaic Performance of Perovskite Solar Cells (2017) (103)
Resonant nonlinear polarizabilities in the time-dependent density functional theory (2003) (102)
Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence. (2013) (102)
Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment. (2018) (101)
Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids (1997) (91)
Localization of Electronic Excitations in Conjugated Polymers Studied by DFT (2011) (90)
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules (2019) (90)
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories. (2009) (87)
Electron-vibrational dynamics of photoexcited polyfluorenes. (2004) (87)
Discovering a Transferable Charge Assignment Model Using Machine Learning. (2018) (86)
How chromophore shape determines the spectroscopy of phenylene-vinylenes: origin of spectral broadening in the absence of aggregation. (2008) (85)
Absorption cross sections and Auger recombination lifetimes in inverted core-shell nanocrystals: Implications for lasing performance (2006) (84)
Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis. (2017) (83)
Exciton scattering and localization in branched dendrimeric structures (2006) (83)
Excitonic couplings and electronic coherence in bridged naphthalene dimers. (1999) (77)
Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. (2018) (77)
Concept of Lattice Mismatch and Emergence of Surface States in Two-dimensional Hybrid Perovskite Quantum Wells. (2018) (76)
Exciton Hamiltonian for the Bacteriochlorophyll System in the LH2 Antenna Complex of Purple Bacteria (2000) (74)
Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parameters. (2012) (73)
Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology (2011) (73)
Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer. (2009) (73)
Triplet state absorption in carbon nanotubes: a TD-DFT study. (2007) (72)
Theoretical description of structural and electronic properties of organic photovoltaic materials. (2015) (70)
Reaction Dynamics of a Photochromic Fluorescing Dithienylethene (2001) (69)
Polarons in Halide Perovskites: A Perspective. (2020) (68)
Interchain Electronic Excitations in Poly(phenylenevinylene) (PPV) Aggregates (2000) (67)
Size Scaling of Third-Order Off-Resonant Polarizabilities. Electronic Coherence in Organic Oligomers (2000) (65)
A new pH sensitive fluorescent and white light emissive material through controlled intermolecular charge transfer† †Electronic supplementary information (ESI) available: Text: experiments, characterization, devices fabrication. Figures: NMR, titration curve, estimation of pK a, single quantum mode (2014) (65)
Reaction dynamics of photochromic dithienylethene derivatives (1999) (65)
Photoexcited breathers in conjugated polyenes: An excited-state molecular dynamics study (2003) (64)
Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations (2000) (64)
Brightening of the lowest exciton in carbon nanotubes via chemical functionalization. (2012) (64)
Quantum chemistry of the minimal CdSe clusters. (2008) (63)
DFT Study of Ligand Binding to Small Gold Clusters (2010) (63)
Analysis of Absorption Spectra of Zinc Porphyrin, Zinc meso-Tetraphenylporphyrin, and Halogenated Derivatives (2002) (62)
Low-Temperature Single Carbon Nanotube Spectroscopy of sp3 Quantum Defects. (2017) (61)
The Effects of Electronic Impurities and Electron–Hole Recombination Dynamics on Large‐Grain Organic–Inorganic Perovskite Photovoltaic Efficiencies (2016) (61)
Exciton-scaling and optical excitations of self-similar phenylacetylene dendrimers (1999) (61)
Excitonic effects in a time-dependent density functional theory. (2007) (61)
Electronic structure of self-assembled amorphous polyfluorenes. (2008) (61)
Narrow-band single-photon emission through selective aryl functionalization of zigzag carbon nanotubes (2018) (58)
Fluorescent Carbon Nanotube Defects Manifest Substantial Vibrational Reorganization (2016) (57)
A joint theoretical and experimental study of phenylene–acetylene molecular wires (2004) (56)
A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors (2014) (56)
Recursive density-matrix-spectral-moment algorithm for molecular nonlinear polarizabilities (1996) (56)
Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes. (2009) (56)
Comparison of TD-DFT Methods for the Calculation of Two-Photon Absorption Spectra of Oligophenylvinylenes (2013) (56)
Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions. (2018) (56)
Electronic Properties of DNA Base Molecules Adsorbed on a Metallic Surface (2007) (55)
Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C≡C Bonds (2010) (55)
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics (2018) (53)
Simulations of two-dimensional femtosecond infrared photon echoes of glycine dipeptide (2000) (52)
Collective Electronic Oscillators for Nonlinear Optical Response of Conjugated Molecules. (1996) (52)
Structurally Defined 3D Nanographene Assemblies via Bottom‐Up Chemical Synthesis for Highly Efficient Lithium Storage (2016) (52)
Effect of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groups. (2010) (50)
Determination of exciton-phonon coupling elements in single-walled carbon nanotubes by Raman overtone analysis. (2007) (50)
Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules (2013) (49)
Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores. (2005) (49)
Cross-polarized excitons in carbon nanotubes (2008) (49)
Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots. (2015) (48)
Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes (2018) (48)
Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport (2013) (47)
Simultaneous control of emission localization and two-photon absorption efficiency in dissymmetrical chromophores. (2010) (47)
Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers. (2012) (47)
Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes. (2014) (46)
First-Principles Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission (2013) (46)
Excitonic and Vibrational Properties of Single‐Walled Semiconducting Carbon Nanotubes (2007) (45)
Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics. (2019) (45)
Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study (2015) (44)
Photoluminescence imaging of solitary dopant sites in covalently doped single-wall carbon nanotubes. (2015) (43)
Ultrafast intersystem-crossing in platinum containing π-conjugated polymers with tunable spin-orbit coupling (2013) (43)
Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations. (2015) (43)
Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers. (2013) (43)
Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers. (2012) (43)
Violation of the condon approximation in semiconducting carbon nanotubes. (2011) (43)
Topological considerations for the design of molecular donors with multiple absorbing units. (2014) (42)
Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study. (2005) (42)
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores. (2017) (42)
Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites. (2018) (41)
Low-Lying Exciton States Determine the Photophysics of Semiconducting Single Wall Carbon Nanotubes (2007) (41)
Inter‐Aromatic Distances in Geobacter Sulfurreducens Pili Relevant to Biofilm Charge Transport (2015) (40)
Linear optical response of current-carrying molecular junction: a nonequilibrium Green's function-time-dependent density functional theory approach. (2008) (40)
Two-photon excitation of substituted enediynes. (2006) (40)
Excited-state structure of oligothiophene dendrimers: computational and experimental study. (2010) (39)
Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules (2013) (39)
Excitons and Peierls distortion in conjugated carbon nanotubes. (2007) (39)
Tailored electronic structure and optical properties of conjugated systems through aggregates and dipole-dipole interactions. (2013) (39)
Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies (2014) (38)
Outsmarting Quantum Chemistry Through Transfer Learning (2018) (37)
Excited state molecular dynamics simulations of nonlinear push-pull chromophores (2003) (37)
Excited states and optical response of a donor–acceptor substituted polyene: A TD-DFT study (2007) (37)
Electronic structure and optical spectra of semiconducting carbon nanotubes functionalized by diazonium salts (2013) (36)
Stable Light-Emitting Diodes Using Phase-Pure Ruddlesden-Popper Layered Perovskites (2017) (36)
Formation of assemblies comprising Ru-polypyridine complexes and CdSe nanocrystals studied by ATR-FTIR spectroscopy and DFT modeling. (2011) (36)
Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride. (2015) (35)
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach. (2016) (34)
Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations. (2020) (34)
Teaching a neural network to attach and detach electrons from molecules (2020) (34)
Influence of Surfactants and Charges on CdSe Quantum Dots (2011) (33)
Excitation transfer processes in a phosphor-doped poly(p-phenylene vinylene) light-emitting diode (2002) (32)
Automated discovery of a robust interatomic potential for aluminum (2020) (32)
Frenkel-exciton Hamiltonian for dendrimeric nanostar (2000) (31)
Tuning electronic structure in layered hybrid perovskites with organic spacer substitution. (2019) (31)
Bright and dark excitons in semiconductor carbon nanotubes: insights from electronic structure calculations. (2009) (31)
ORIGIN, SCALING, AND SATURATION OF SECOND ORDER POLARIZABILITIES IN DONOR/ACCEPTOR POLYENES (1998) (31)
Raman scattering in molecular junctions: a pseudoparticle formulation. (2014) (31)
NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations. (2020) (31)
Ultrafast Photodissociation Dynamics of Nitromethane. (2016) (30)
Controlling Defect-State Photophysics in Covalently Functionalized Single-Walled Carbon Nanotubes. (2020) (30)
Mechanism of electrolyte-induced brightening in single-wall carbon nanotubes. (2013) (29)
Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software. (2018) (29)
Interlayer-Decoupled Sc-Based Mxene with High Carrier Mobility and Strong Light-Harvesting Ability. (2018) (29)
Two-photon absorption in CdSe colloidal quantum dots compared to organic molecules. (2014) (29)
Critical Role of Organic Spacers for Bright 2D Layered Perovskites Light‐Emitting Diodes (2020) (29)
Charge carrier dynamics in two-dimensional hybrid perovskites: Dion–Jacobson vs. Ruddlesden–Popper phases (2020) (28)
Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies. (2007) (28)
Effects of Chlorine Mixing on Optoelectronics, Ion Migration, and Gamma-Ray Detection in Bromide Perovskites (2020) (28)
Multiscale modeling of electronic excitations in branched conjugated molecules using an exciton scattering approach. (2008) (27)
Calculations of the third-order nonlinear optical responses in push–pull chromophores with a time-dependent density functional theory (2004) (27)
Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients. (2015) (27)
Conditions for Directional Charge Transfer in CdSe Quantum Dots Functionalized by Ru(II) Polypyridine Complexes. (2014) (27)
Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations. (2015) (26)
Ligand Effects on Optical Properties of Small Gold Clusters: A TDDFT Study (2012) (26)
Cation Alloying Delocalizes Polarons in Lead Halide Perovskites. (2019) (26)
Conformational disorder in energy transfer: beyond Förster theory. (2013) (26)
Two-exciton states and spectroscopy of phenylacetylene dendrimers (1999) (26)
Two-dimensional hexagonal M3C2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials (2017) (25)
Electron-vibrational relaxation of photoexcited polyfluorenes in the presence of chemical defects: A theoretical study (2003) (25)
Polymorphism of Crystalline Molecular Donors for Solution-Processed Organic Photovoltaics. (2014) (24)
Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A. (2016) (24)
Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly-p-phenylene vinylene (2007) (24)
Solvent- and Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube sp3 Defect States. (2018) (24)
Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles. (2016) (24)
Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer. (2017) (24)
Density of States Broadening in CH3NH3PbI3 Hybrid Perovskites Understood from ab Initio Molecular Dynamics Simulations (2018) (24)
Morphology and Optical Response of Carbon Nanotubes Functionalized by Conjugated Polymers (2012) (23)
Halide Perovskite High-k Field Effect Transistors with Dynamically Reconfigurable Ambipolarity (2019) (23)
Computational study of photoexcited dynamics in bichromophoric cross-shaped oligofluorene. (2014) (22)
Optical Effects of Divalent Functionalization of Carbon Nanotubes (2019) (22)
Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: Influence of morphology on relaxation processes (2009) (22)
Electronic versus vibrational optical nonlinearities of push-pull polymers (2000) (22)
Electronic structure with direct diagonalization on a D-wave quantum annealer (2020) (22)
Excited electronic states of carotenoids: Time-dependent density-matrix-response algorithm (1998) (22)
Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction (2018) (21)
Photoexcited Energy Transfer in a Weakly Coupled Dimer. (2015) (21)
Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in the Variational Quantum Eigensolver (2020) (21)
Signature of nonadiabatic coupling in excited-state vibrational modes. (2014) (20)
Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene. (2018) (20)
Carbon nanorings with inserted acenes: breaking symmetry in excited state dynamics (2016) (20)
CEO/semiempirical calculations of UV–visible spectra in conjugated molecules (2000) (20)
Study of the non-covalent interactions in Langmuir–Blodgett films: An interplay between π−π and dipole–dipole interactions (2007) (20)
Dynamics of charge transfer at Au/Si metal-semiconductor nano-interface (2014) (20)
Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory. (2008) (20)
Multifunctional Cellulose Nanocrystals as a High-Efficient Polysulfide Stopper for Practical Li-S Batteries. (2020) (19)
Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism. (2008) (19)
The Rise of Neural Networks for Materials and Chemical Dynamics. (2021) (19)
Importance of vacancies and doping in hole transporting nickel oxide interface with halide perovskites. (2020) (19)
Variational quantum eigensolver with reduced circuit complexity (2021) (19)
Exciton scattering approach for branched conjugated molecules and complexes. III. Applications. (2008) (19)
Semiclassical scattering on conical intersections. (2005) (18)
Femtosecond reaction dynamics of a photochromic dithienylethene derivative (2000) (18)
Interface Design Principles for High‐Performance Organic Semiconductor Devices (2015) (18)
Computing molecular excited states on a D-Wave quantum annealer (2021) (17)
Effect of trans‐ and cis‐isomeric defects on the localization of the charged excitations in π‐conjugated organic polymers (2013) (17)
Raman-Active Modes of Even-Numbered Cycloparaphenylenes: Comparisons between Experiments and Density Functional Theory (DFT) Calculations with Group Theory Arguments (2015) (17)
Ground-state density-matrix algorithm for excited-state adiabatic surfaces: application to polyenes (1999) (16)
Modeling of internal conversion in photoexcited conjugated molecular donors used in organic photovoltaics (2014) (16)
Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective. (2020) (16)
Unveiling Stability Criteria of DNA-Carbon Nanotubes Constructs by Scanning Tunneling Microscopy and Computational Modeling (2011) (16)
Vibrational spectroscopy of polyatomic materials: Semiempirical calculations of anharmonic couplings and infrared and Raman linewidths in naphthalene and PETN crystals (2007) (16)
Neutral radical molecules ordered in self-assembled monolayer systems for quantum information processing (2003) (16)
Fluorescence quenching in an organic donor-acceptor dyad: a first principles study. (2009) (16)
Single Crystal Microwires of p‐DTS(FBTTh2)2 and Their Use in the Fabrication of Field‐Effect Transistors and Photodetectors (2018) (16)
Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions. (2019) (16)
Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes. (2018) (16)
Singlet and triplet excitons and charge polarons in cycloparaphenylenes: a density functional theory study. (2015) (15)
Synthesis and properties of a triphenylene–butadiynylene macrocycle (2011) (15)
Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations. (2008) (15)
The Role of Metal-Semiconductor Interface in Halide Perovskite Devices for Radiation Photon Counting. (2020) (15)
Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl Functionalized Carbon Nanotubes. (2019) (15)
Machine learned Hückel theory: Interfacing physics and deep neural networks. (2021) (15)
Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics. (2014) (15)
Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers. (2013) (15)
Enantioselectivity in the Noyori–Ikariya Asymmetric Transfer Hydrogenation of Ketones (2021) (14)
Two-Photon Absorption in Conjugated Energetic Molecules. (2016) (14)
Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation. (2010) (14)
Tunable Optical Features of Graphene Quantum Dots from Edge Functionalization (2021) (14)
The working principle of hybrid perovskite gamma-ray photon counter (2020) (13)
Synthesis and characterization of amphiphilic phenylene ethynylene oligomers and their Langmuir-Blodgett films. (2006) (13)
DENSITY-MATRIX-SPECTROSCOPIC ALGORITHM FOR EXCITED-STATE ADIABATIC SURFACES AND MOLECULAR DYNAMICS OF A PROTONATED SCHIFF BASE (1999) (13)
Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer. (2017) (13)
Collective electronic oscillator/semiempirical calculations of static nonlinear polarizabilities in conjugated molecules (2001) (13)
Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo. (2015) (13)
Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra. (2010) (13)
Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution. (2016) (13)
Tunable Charge Transfer Dynamics at Tetracene/LiF/C60 Interfaces (2014) (13)
Effective tight-binding models for excitons in branched conjugated molecules. (2013) (13)
Lowest-Energy Crystalline Polymorphs of P3HT (2018) (13)
First Principles Non-Adiabatic Excited-State Molecular Dynamics in NWChem. (2020) (12)
On the existence of photoexcited breathers in conducting polymers (2004) (12)
Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study (2008) (12)
Intermolecular conical intersections in molecular aggregates (2020) (12)
Long Carrier Diffusion Length in Two-Dimensional Lead Halide Perovskite Single Crystals (2022) (12)
Robust Unencapsulated Perovskite Solar Cells Protected by a Fluorinated Fullerene Electron Transporting Layer (2021) (12)
Machine learning approaches for structural and thermodynamic properties of a Lennard-Jones fluid. (2020) (11)
Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states (2016) (11)
First Principles Study of Fluorescence in Silver Nanoclusters (2017) (11)
Prediction of excitation energies for conjugated polymers using time-dependent density functional theory (2009) (11)
Methylammonium Lead Tribromide Single Crystal Detectors towards Robust Gamma‐Ray Photon Sensing (2020) (11)
Hidden Fine Structure of Quantum Defects Revealed by Single Carbon Nanotube Magneto-Photoluminescence. (2020) (11)
Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence. (2021) (11)
Analytic model of electron transport through and over non-linear barriers (2020) (11)
Electronic-oscillator analysis of femtosecond four-wave mixing in conjugated polyenes (1997) (11)
An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules. (2018) (10)
Photoinduced dynamics in cycloparaphenylenes: planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation. (2017) (10)
Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system. (2019) (10)
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04547b Click here for additional data file. (2017) (10)
Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. (2017) (10)
Excited states of donor and acceptor substituted conjugated oligomers: A perspective from the exciton scattering approach (2010) (10)
Self-Trapping of Charge Carriers in Semiconducting Carbon Nanotubes: Structural Analysis. (2015) (10)
GPU-Accelerated Semi-Empirical Born Oppenheimer Molecular Dynamics using PyTorch. (2020) (10)
Let Digons be Bygones: The Fate of Excitons in Curved π-Systems. (2018) (9)
Ground-State Geometry and Vibrations of Polyphenylenevinylene Oligomers. (2019) (9)
Charge delocalization characteristics of regioregular high mobility polymers† †Electronic supplementary information (ESI) available: All vacuum calculations and coordinate information. See DOI: 10.1039/c6sc01599a Click here for additional data file. (2016) (9)
Reduction of the molecular hamiltonian matrix using quantum community detection (2021) (9)
Exciton scattering on symmetric branching centers in conjugated molecules. (2011) (9)
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits. (2022) (9)
Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling. (2019) (9)
Highly efficient photoelectric effect in halide perovskites for regenerative electron sources (2021) (9)
Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study. (2017) (9)
Electronic screening in second order optical polarizabilities of elongated Donor/Acceptor polyenes (1999) (9)
The Frenkel exciton Hamiltonian for functionalized Ru(II)–bpy complexes (2011) (9)
Intrinsic limits of defect-state photoluminescence dynamics in functionalized carbon nanotubes. (2019) (9)
Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics (2022) (9)
Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks. (2019) (9)
Absorption spectra of blue-light-emitting oligoquinolines from time-dependent density functional theory. (2008) (9)
Single-Layer Dititanium Oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor. (2020) (9)
Synthesis, electrochemistry, STM investigation of oligothiophene self-assemblies with superior structural order and electronic properties (2016) (8)
Vibronic Quantum Beating between Electronic Excited States in a Heterodimer. (2020) (8)
Understanding the high device efficiency of a class of solution-processed small-molecule solar cells (2012) (8)
Coupled Wavepackets for Non-Adiabatic Molecular Dynamics: A Generalization of Gaussian Wavepacket Dynamics to Multiple Potential Energy Surfaces (2016) (8)
Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent (2015) (8)
Extending machine learning beyond interatomic potentials for predicting molecular properties (2022) (8)
Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites (2018) (8)
Observation of breather excitons and soliton in a substituted polythiophene with a degenerate ground state (2010) (7)
Millimeter‐Size All‐inorganic Perovskite Crystalline Thin Film Grown by Chemical Vapor Deposition (2021) (7)
Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids. (2017) (7)
Two-photon transitions in triazole based quadrupolar and octupolar chromophores: a TD-DFT investigation (2010) (7)
Induced Chirality in Halide Perovskite Clusters through Surface Chemistry. (2022) (7)
Structural Dynamics and Electronic Properties of Semiconductor Quantum Dots: Computational Insights (2021) (7)
Geometry Relaxation of Photoexcited States in Conjugated Molecules (2002) (7)
Extended Lagrangian Excited State Molecular Dynamics. (2018) (7)
Quantum Davidson Algorithm for Excited States (2022) (7)
Unusual thickness dependence of exciton characteristics in 2D perovskite quantum wells (2017) (6)
Branching of dipolar chromophores: effects on linear and nonlinear optical properties (2005) (6)
Excited-State Properties of Defected Halide Perovskite Quantum Dots: Insights from Computation. (2021) (6)
Microcrystal Electron Diffraction for Molecular Design of Functional Non-Fullerene Acceptor Structures. (2021) (6)
An extended moments model of quantum efficiency for metals and semiconductors (2020) (6)
Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces† †Electronic supplementary information (ESI) available: A detailed derivation of the CW-NAMD method and a step-by-step description of the algorithm. See (2016) (6)
NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline. (2018) (6)
Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights. (2021) (6)
Dipolar and charged localized excitons in carbon nanotubes (2017) (6)
How Geometric Distortions Scatter Electronic Excitations in Conjugated Macromolecules. (2014) (6)
Ex Machina Determination of Structural Correlation Functions. (2020) (6)
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy† (2021) (6)
Frenkel biexcitons in hybrid HJ photophysical aggregates (2021) (6)
Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states. (2016) (6)
Predicting phosphorescence energies and inferring wavefunction localization with machine learning (2021) (6)
Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes (2021) (6)
An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem. (2021) (6)
Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful? (2020) (6)
Modification of optoelectronic properties of conjugated oligomers due to donor/acceptor functionalization: DFT study (2016) (6)
Excited-State Structure Modifications Due to Molecular Substituents and Exciton Scattering in Conjugated Molecules. (2014) (5)
Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study (2016) (5)
Two Dimensional MOene: From Superconductors to Direct Semiconductors and Weyl Fermions. (2022) (5)
Photoexcitation dynamics in perylene diimide dimers. (2020) (5)
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian (2022) (5)
Site-Specific Photodecomposition in Conjugated Energetic Materials. (2018) (5)
Electronic Energy Relaxation in a Photoexcited Fully Fused Edge Sharing Carbon Nanobelt. (2020) (5)
Non-Adiabatic Excited-State Molecular Dynamics for Open-Shell Systems. (2020) (5)
Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores (2018) (5)
Natural Atomic Orbital Representation for Optical Spectra Calculations in the Exciton Scattering Approach. (2012) (5)
Nonadiabatic Excited-State Molecular Dynamics (NA-ESMD): Numerical tests of convergence and parameters (2012) (5)
Hot Carrier Cooling and Recombination Dynamics of Chlorine Doped Hybrid Perovskite Single Crystals (2020) (5)
Real-space analysis of electronic excitations in free-base (H2P) and magnesium (MgP) porphins (1998) (5)
Photoluminescence Dynamics Defined by Exciton Trapping Potential of Coupled Defect States in DNA-Functionalized Carbon Nanotubes. (2021) (5)
Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop. (2017) (5)
Energy transfer and spatial scrambling of an exciton in a conjugated dendrimer. (2018) (5)
Correlation of spatial-temporal dynamics of polarization and charge transport in blended hybrid organic-inorganic perovskites on macro- and nano scales. (2020) (4)
Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics. (2022) (4)
Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory. (2009) (4)
Three-pulse photon-echo spectroscopy as a probe of the photoexcited electronic state manifold in coupled electron-phonon systems (2004) (4)
Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite (2018) (4)
Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach (2007) (4)
Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers (2022) (4)
Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm. (2020) (4)
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer † (2017) (4)
Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study (2016) (4)
Counting the number of excited states in organic semiconductor systems using topology. (2015) (3)
Equation-of-motion variational quantum eigensolver method for computing molecular excitation energies, ionization potentials, and electron aﬃnities (2022) (3)
Oligophenylenevinylene Phane Dimers: Probing the Effect of Contact Site on the Optical Properties of Bichromophoric Pairs. (2000) (3)
The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells. (2017) (3)
Random Phase Approximation / Semiempirical Computations of Electronic Structure of Extended Organic Molecules (2001) (3)
Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes. (2020) (3)
Point Defects in Two-Dimensional Ruddlesden-Popper Perovskites Explored with Ab Initio Calculations. (2022) (3)
Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters. (2020) (3)
Inside Front Cover: Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments (Adv. Mater. 24/2008) (2008) (3)
Enhanced Emission from Bright Excitons in Asymmetrically Strained Colloidal CdSe/CdxZn1-xSe Quantum Dots. (2021) (3)
Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory (2010) (3)
Nonadiabatic Excited-State Molecular Dynamics forOpen-Shell Systems (2020) (3)
Photoinduced Energy Transfer in Linear Guest-Host Chromophores: A Computational Study. (2021) (3)
Scaling law for excitons in 2 D perovskite quantum (2018) (3)
Uncertainty-driven dynamics for active learning of interatomic potentials (2023) (3)
Strongly bound excitons in Ruddlesden-Popper 2D perovskites (2017) (3)
Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO 2 nanowire (2016) (3)
Cesium-Coated Halide Perovskites as a Photocathode Material: Modeling Insights. (2021) (3)
Nature of Electronic Excitations in Non-stoichiometric Quantum Dots (2022) (2)
High Efficiency Millimeter-Scale Crystalline Perovskite Solar Cells (2015) (2)
Molecular dynamics on quantum annealers (2021) (2)
Multi-exciton emission from solitary dopant states of carbon nanotubes. (2016) (2)
Toward a QUBO-Based Density Matrix Electronic Structure Method. (2022) (2)
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection (2020) (2)
Observation of breather and soliton in a substituted polythiophene with a degenerate ground state (2011) (2)
LOCALIZED AND DELOCALIZED ELECTRONIC EXCITATIONS IN BIOLOGICAL AND ARTIFICIAL ANTENNA COMPLEXES (2000) (2)
Modeling photoexcited carrier interactions in semiconductor nanostructures (2006) (2)
Photoexcited energy relaxation and vibronic couplings in π-conjugated carbon nanorings. (2020) (2)
Plasmon-Enhanced Exciton Delocalization in Squaraine-Type Molecular Aggregates. (2022) (2)
Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method. (2022) (2)
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer (2022) (2)
Addressing the Voltage Induced Instability Problem of Perovskite Semiconductor Detectors (2022) (2)
Control of Polaronic Behavior and Carrier Lifetimes via Metal and Anion Alloying in Chalcogenide Perovskites. (2022) (2)
Nonadiabatic molecular dynamics analysis of hybrid Dion–Jacobson 2D leads iodide perovskites (2021) (2)
Sampling electronic structure QUBOs with Ocean and Mukai solvers (2021) (2)
Composite approach for layered hybrid perovskites: band alignment, quantum and dielectric confinements (2018) (1)
Semiconductors: Interface Design Principles for High‐Performance Organic Semiconductor Devices (Adv. Sci. 6/2015) (2015) (1)
Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules (2016) (1)
Charge-Transfer Luminescence in a Molecular Donor-Acceptor Complex: Computational Insights. (2022) (1)
Absorption Spectra of BlueLight-Emitting Oligoquinolines from Time-Dependent Density Functional Theory (2008) (1)
Photophysics and Quantum Emission Behaviors of Covalently Introduced Defects in Single-Wall Carbon Nanotubes (2019) (1)
Photochemical spin-state control of binding configuration for tailoring organic color center emission in carbon nanotubes (2022) (1)
Impact of Composition Engineering on Charge Carrier Cooling in Hybrid Perovskites: Computational Insights (2022) (1)
Piezoelectric Energy Harvesting Gyroscopes: Comparative Modeling and Effectiveness (2023) (1)
Modeling Photochemical Dynamics in Optically Active Energetic Materials (2017) (1)
Dynamical variational approach to non-adiabatic electronic structure (2008) (1)
QUBO-based density matrix electronic structure method (2022) (1)
Frenkel exciton Hamiltonian for LH2 photosynthetic antenna (2000) (1)
NA-ESMD modeling of photoinduced dynamics in conjugated molecules (2011) (1)
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules (2020) (1)
3D Nanographene Precursor Suppress Interfacial Recombination in PEDOT: PSS based Perovskite Solar Cells (2022) (1)
Hot Carrier Dynamics at Ligated Silicon(111) Surfaces: A Computational Study. (2021) (1)
Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene. (2021) (1)
Modeling excited-state molecular dynamics beyond the Born–Oppenheimer regime (2022) (1)
Direct correlation between crystallinity and photovoltaic performance and photo-stability of hybrid perovskite solar cells (2017) (1)
Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages. (2020) (1)
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation. (2022) (1)
Characteristic parameters and dynamics of two-qubit system in self-assembled monolayers (2004) (1)
Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics. (2022) (1)
Real time observation of non-linear coherent phonon dynamics in semiconducting single wall carbon nanotubes (2006) (1)
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated Aggregated Molecules (2002) (1)
Semi-Empirical Shadow Molecular Dynamics: A PyTorch implementation (2023) (1)
Partitioning Quantum Chemistry Simulations with Clifford Circuits (2023) (1)
Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes (2023) (1)
Physical properties of 3D and 2D Ruddlesden-Popper halide perovskite semiconductors (2017) (1)
Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system (2018) (1)
Carrier processes and photostability in 2D Ruddlesden-Popper and 3D perovskites materials and solar cells (2016) (0)
Layer-resolved optical absorption in single-inorganic layer π-conjugated 2D hybrid perovskites from first principles (2018) (0)
Quantum Dynamics and Femtosecond Spectroscopy (in honor of Professor Vladimir Y. Chernyak on the occasion of his 60th birthday) (2016) (0)
Localized Optical Excitations and Two-Exciton Spectroscopy of Phenylacetylene Dendrimers (1998) (0)
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning (2019) (0)
Exciton Scattering approach for conjugated macromolecules: from electronic spectra to electron-phonon coupling (2014) (0)
Photoexcited Vibrational Dynamics in Vicinity of Conical Intersections (2006) (0)
Bright and dark excitons in semiconductor carbon nanotubes (2008) (0)
Composite approach towards layered hybrid perovskites: Implications on band alignment and quantum and dielectric Confinements (2018) (0)
On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects. (2023) (0)
Metal Halide Perovskites: A New Class of Semiconductors (2019) (0)
WITHDRAWN: Quantum Dynamics and Femtosecond Spectroscopy (2016) (0)
Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes. (2022) (0)
First principles modeling of donor materials for organic solar cells: where theory complements experiment (2013) (0)
Optoelectronic properties and carrier confinement in 2D Ruddlesden-Popper halide perovskites for photovoltaic applications (2016) (0)
Non-adiabatic molecular dynamics by accelerated semiclassical (2015) (0)
Stilbenoid Dimers: Dissection of a Paracyclophane Chromophore. (1999) (0)
Closeout Report: Machine Learned Effective Hamiltonians for Molecular Properties (2021) (0)
Raman Studies of Exciton-Phonon Coupling in Carbon Nanotubes: Quantitation of Bundled vs. Isolated Behavior (2007) (0)
Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Replacement in Halide Perovskites (2018) (0)
Hyperfine spin interactions between polarons and nuclei in organic light emitting diodes: Magneto-EL measurements (2014) (0)
Photoexcitation dynamics in polyconjugated molecules (2004) (0)
Versatility of metal halide perovskites: insight from atomic scale modelling (2019) (0)
The molecular origin of Frenkel biexciton binding (2021) (0)
Dimers : Dissectionof a ParacyclophaneChromophore (1999) (0)
Optical Excitations in Cycloparaphenylene Molecules of Various Sizes (2014) (0)
First-principles calculation of carrier dynamics in CNTs (2008) (0)
Back-and-Forth Energy Transfer during Electronic Relaxation in a Chlorin-Perylene Dyad. (2021) (0)
The emergence of layered 2D perovskites for stable and high-efficiency optoelectronic devices (2017) (0)
(Invited) Theoretical Insights into New Strategies of Carbon Nanotube Functionalization (2021) (0)
Cover Picture: Excitonic and Vibrational Properties of Single‐Walled Semiconducting Carbon Nanotubes (Adv. Funct. Mater. 17/2007) (2007) (0)
Origin, scaling, and saturation of nonlinear polarizabilities in donor/acceptor polymers (2000) (0)
Spatially varying electric field modeling for multifunctional piezoelectric energy harvesting gyroscopes: comparative studies using differential quadrature method (2022) (0)
High-Efficiency 3D and Layered 2D Hybrid Perovskite Devices with Unique Structural and Physical Properties (2016) (0)
Theoretical insights into multiscale electronic processes in organic photovoltaics (2017) (0)
Effect of environment and long range behaviour of exchange functional on polaron formation in $\pi$-conjugated polymers (2011) (0)
Effect of structural distortion and polarization in localization of electronic excitations in organic semiconductor materials (2012) (0)
Optoelectronic Properties of Two-Dimensional BromidePerovskites: Influences of Spacer Cations (2020) (0)
Tuning optical properties of conjugated molecules by Lewis acids: Insights from electronic structure modeling and machine learning (2021) (0)
The microscopic photophysics and optoelectronics behind the large grain hybrid perovskite solar cell performances (2016) (0)
Scanning Tunneling Microscopy of DNA-Carbon Nanotube Hybrids (2009) (0)
Opto-Electronic Properties of Hybrid Perovskites (2016) (0)
Evaluation of aqueous speciation of Nd in chloride-bearing solutions by quantum mechanics/molecular mechanics molecular dynamics simulations (2022) (0)
(Invited) Nanographenes and Their Self-Assemblies for Highly Efficient Energy Devices (2017) (0)
Photoexcited Energy Relaxation in a Zigzag Carbon Nanobelt (2023) (0)
The Impact of Stacking and Phonon Environment on Energy Transfer in Organic Chromophores: Computational Insights (2023) (0)
Role of Organic Spacer on the optoelectronic properties of phase-pure Ruddlesden-Popper Layered Perovskites (2017) (0)
Novel energetic materials for quantum optical initiation (2013) (0)
Physical properties and photostability of 3D and 2D Ruddlesden-Popper perovskite materials for photovoltaic applications (2017) (0)
First Principle Polaron Modeling in Hybrid Perovskites Using the GGA+U Method (2018) (0)
Direct Correlation between Crystallinity and Photovoltaic Performance and Photo-stability of Hybrid Perovskite Films (2017) (0)
How structural and vibrational features affect optoelectronic properties of non-stoichiometric quantum dots: computational insights. (2023) (0)
Nonlinear optical response and photodynamics of conjugated molecules: Effects of branching and substitution (2006) (0)
Optical studies of Pt-rich $\pi $--conjugated Polymers (2008) (0)
Tribute to Shaul Mukamel. (2011) (0)
Tuning the Polaronic Properties of Hybrid Organic-Inorganic Perovskites CH 3 NH 3 PbI 3 by Mixing Cation (2018) (0)
Scaling law for excitons in 2D perovskite quantum wells (2018) (0)
Front Matter: Volume 8459 (2012) (0)
Physics of multilayered halide perovskite semiconductors (2018) (0)
Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw. (2021) (0)
Layered Perovskite Solar Cells with 11.2 % Efficiency, Superior Crystallinity and Environmental Stability (2016) (0)
Atomistic Simulations of Plasmon Mediated Photochemistry (2019) (0)
Formation and dynamics of photoexcited breathers in conjugated polymers (2004) (0)
Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles. (2023) (0)
Optoelectronic properties of multilayered perovskites (2018) (0)
Can time-dependent density functional theory predict the excitation energies of conjugated polymers? (2009) (0)
The Role of Metal-Semiconductor Interface in Hybrid Perovskite Devices for High-Performance Solid-State Detectors (2020) (0)
Machine Learned H\"uckel Theory: Interfacing Physics and Deep Neural Networks (2019) (0)
Critical role of Interface and perovskite lattice in high-efficiency and photostable solar cells (2017) (0)
Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials (2017) (0)
Light induced polaron formation in perovskite solar cell devices (2016) (0)
Localized Excitons in Carbon Nanotubes. (2015) (0)
Contents list. (2017) (0)
Multiband electronic transitions in 2D and 3D hybrid perovskites: recent results (2018) (0)
(Invited) Controlling Defect-State Emission in Covalently Functionalized Single-Walled Carbon Nanotubes: A Theoretical Perspective (2020) (0)
Theoretical insight on quantum and dielectric confinement in metal-halide perovskites (2019) (0)
Thiophene-Based Polyelectrolyte Boosts High Performance Quasi-2d Perovskite Solar Cells with Ultra-Low Energy Loss (2023) (0)
Basic Energy Sciences Quantum Information Science Awards Abstracts Generation and Remote Distribution of Quantum Entanglement in Solids long-time of driven systems with spin-magnon coupling for quantum-to-quantum transduction light-matter interactions and energy transfer at the nanoscale with a trap (2020) (0)
Single dopant site imaging of covalently doped single-wall carbon nanotubes (2015) (0)
Variational quantum eigensolver with reduced circuit complexity (2022) (0)
w18_gammaray_viewgraph (2019) (0)
B 902 Invited Modeling non-covalent interactions in density functional theory : Non-empirical and empirical approaches (2014) (0)
Optical Control of Conjugated Oligomer Planarity (2011) (0)
Effect Q1 of deprotonation on absorption and emission spectra of Ru(II)-bpy complexes functionalized with carboxyl groupsw (2010) (0)
Correlation of Spatiotemporal Dynamics of Polarization and Charge Transport in Blended Hybrid Organic–Inorganic Perovskites on Macro- and Nanoscales (2020) (0)
Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring. (2022) (0)
Electronic and optical response of functionalized Ru ( lI ) complexes : joint theoretical and experimental study (2009) (0)
Origin of the efficient exciton dissociation in layered perovskites (2017) (0)
Carrier processes and photostability in perovskites materials and solar cells (2016) (0)
Solution-processed 2D layered perovksites for high-sensitivity X-ray detector (2019) (0)
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics (2018) (0)
Eighth International Symposium on Atomic Cluster Collisions Varadero 2017 Photoinduced energy relaxation and redistribution in chlorophylls (2017) (0)
Correction to "dynamics of energy transfer in a conjugated dendrimer driven by ultrafast localization of excitations". (2015) (0)
Structurally Defined Nanographene Assemblies for Highly Efficient Lithium Storage (2016) (0)
Band engineering of nickel oxide interfaces and connection between absolute valence energy alignment and surface dipoles in halide perovskite heterostructures (2021) (0)
Layered/3D Halide Hybrid Perovskite Semiconductors: Advances and Promises (2017) (0)
Nonlinear modeling and effective design of dual-functional piezoelectric energy harvesting microgyroscopes (2022) (0)
Variational state specific solvent models for excited states from time dependent self-consistent field methods (2015) (0)
Excited State Processes in Electronic and Bio Nano-Materials (2007) (0)
Machine Learning for Quantum Mechanical Materials Properties (2019) (0)
The Effect of Surface Ligands on Charge Carrier Dynamics in Semiconductor Nanoclusters (2010) (0)
Machine Learning Optimal Effective Hamiltonians for Excited State Molecular Systems (2018) (0)
3d Nanographene Precursor Assemblies Suppress Interfacial Recombination in Pedot: Pss Based Perovskite Solar Cells (2022) (0)
Photoexcited conjugated chromophores: Conformational dynamics, relaxation pathways and energy transfer (2014) (0)
initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction (2018) (0)
Ideal dipole approximation fails to predict electronic coupling between semiconducting single wall carbon nanotubes (2008) (0)
Optoelectronic properties of 2D Ruddlesden-Popper halide perovskite semiconductors (2017) (0)
Modeling of Non‐Adiabatic Photoinduced Dynamics and Energy Transfer in Conjugated Molecules (2010) (0)
Electronic properties of bulk 3D, 2D Ruddlesden-Popper phases and colloidal quantum dots of halide perovskite semiconductors: recent results(Keynote Speaker) (2017) (0)
Direct correlation between cristallinity, structure and photovoltaic performance and photostability of hybrid perovskite devices (2017) (0)
Bright and Dark Excitons in Semiconductor Carbon Nanotubes: Insights from Electronic Structure Calculations (2009) (0)
HJ-Aggregate Theory Applied to Interacting SP 3 -Hybridization Defects in Carbon Nanotubes (2020) (0)
Halide Perovskites: Recent Advances in Optoelectronic Properties from Atomic Scale Modelling (2018) (0)
Transferable Molecular Charge Assignment Using Deep Neural Networks (2018) (0)
Physical properties of 2D Ruddlesden-Popper halide perovskite semiconductors (2017) (0)
Physical properties of 2D and 3D halide perovskites: recent results (2018) (0)
Insight from theory on optoelectronic properties of layered hybrid perovskites (2017) (0)
Light-Induced Structural Dynamics and Charge Transport in Layered Halide Perovskite Thin Films. (2023) (0)
Influence of \textit{trans} and \textit{cis } defects on the localization of charged excitations in $\pi $-conjugated organic polymers (2013) (0)
Molecular Dynamics Study of Plasmon-Mediated Chemical Transformations (2022) (0)
Quantum and dielectric confinements in halide perovskites: from a theoretical perspective (2019) (0)
Ruddlesden-Popper Phase Layered Perovskites for Stable Light-emitting Diodes and Photovoltaic Applications (2017) (0)
Quantum and dielectric confinement of charge Carriers and excitons in hybrid perovskite heterostructures (2015) (0)
The role of lattice mismatch on the emergence of surface states in 2D hybrid perovskite quantum wells (2018) (0)
Impact of Graphene Quantum Dot Edge Morphologies on Their Optical Properties. (2022) (0)
Designing high efficiency organic photovoltaics by controlling the ordering at the donor-acceptor interface (2014) (0)
Vibronic Photoexcitation Dynamics of Perylene Diimide: Computational Insights. (2022) (0)
A computational study of the optical properties of phenylacetylenes (2004) (0)
Electronic and optical response of functionalized Ru(II) complexes: joint theoretical and experimental study (2008) (0)
Excited statemolecular dynamics in polarizable environments (2016) (0)
Ultrafast coherent photoexcited dynamics in a trimeric dendrimer probed by X-ray stimulated-Raman signals (2022) (0)
Electronic and optical response of Ru(II) complexes functionalized by methyl, carboxylate groups: joint theoretical and experimental study (2008) (0)
Invited) Functionalization and Environmental Dependent Emission Properties of Photoluminescent Defect States in Carbon Nanotubes (2017) (0)
Interface Design Principles for High Performance Organic Solar Cells (2014) (0)
Hot Carrier Relaxation Dynamics in Non-Stoichiometric CdSe Quantum Dots: Computational Insights (2023) (0)
Making and breaking the exciton in layered halide hybrid perovskites (2017) (0)
Quantum simulation of molecular response properties (2023) (0)
Ultrafast nonadiabatic dynamics through an intermolecular conical intersection (2020) (0)
Carrier Dynamics and Recombination in Low-Dimensional Halide Perovskites: Role of Structural Fluctuations (2020) (0)
Photoinduced Dynamics in Carbon Nanotubes and Colloidal Quantum Dots (2008) (0)
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study (2023) (0)
Trivial Crossing Problem in FSSH: dissection of different methods on a weakly coupled spirobifluorene (2018) (0)
Reaction Dynamics of a Photochromic Fluorescing (0)
Toward Single-Exciton Lasing through Engineered Exciton-Exciton Interactions (2005) (0)

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