Search filters

List of works by Sergei Tretiak

A new pH sensitive fluorescent and white light emissive material through controlled intermolecular charge transfer

scientific article published on 10 September 2014

A sensitive and robust thin-film x-ray detector using 2D layered perovskite diodes

scientific article published on 10 April 2020

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors

scientific article

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

scientific article published on 20 May 2021

Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers

scientific article

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning ⬇️

scientific article published on 01 July 2019

Brightening of the lowest exciton in carbon nanotubes via chemical functionalization

scientific article published on 19 April 2012

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

scientific article

Cation Alloying Delocalizes Polarons in Lead Halide Perovskites

scientific article published on 12 June 2019

Charge delocalization characteristics of regioregular high mobility polymers

scientific article published on 20 September 2016

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics.

scientific article published on 13 June 2018

Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes.

scientific article published in August 2014

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment.

scientific article published on 26 February 2018

Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis.

scientific article published on 6 June 2017

Computational study of photoexcited dynamics in bichromophoric cross-shaped oligofluorene

scientific article published on 04 November 2014

Concept of Lattice Mismatch and Emergence of Surface States in Two-dimensional Hybrid Perovskite Quantum Wells

scientific article published on 14 August 2018

Conditions for Directional Charge Transfer in CdSe Quantum Dots Functionalized by Ru(II) Polypyridine Complexes.

scientific article published on 7 October 2014

Conformational disorder in energy transfer: beyond Förster theory.

scientific article published on 8 May 2013

Controlling Defect-State Photophysics in Covalently Functionalized Single-Walled Carbon Nanotubes

scientific article published on 17 August 2020

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

scientific article

Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes

scientific article published on 26 April 2018

Correction to "dynamics of energy transfer in a conjugated dendrimer driven by ultrafast localization of excitations".

scientific article published on 28 October 2015

Correlation of Spatiotemporal Dynamics of Polarization and Charge Transport in Blended Hybrid Organic-Inorganic Perovskites on Macro- and Nanoscales

scientific article published on 20 March 2020

Counting the number of excited states in organic semiconductor systems using topology ⬇️

scientific article published in February 2015

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

scientific article published on 25 April 2016

Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide

scientific article published on 11 December 2017

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

scientific article published in 2022

Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules

scientific article published on 01 September 2002

Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT:  Large Molecules and Clusters

scientific article published on 01 May 2007

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids

scientific article published on 28 September 2017

Determination of exciton-phonon coupling elements in single-walled carbon nanotubes by Raman overtone analysis

scientific article published on 19 January 2007

Discovering a Transferable Charge Assignment Model Using Machine Learning

scientific article published on 27 July 2018

Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations.

scientific article

Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers

scientific article published on 15 April 2013

Effect of Quantum and Dielectric Confinement on the Exciton−Exciton Interaction Energy in Type II Core/Shell Semiconductor Nanocrystals

scientific article published on 01 January 2007

Effect of surface ligands on optical and electronic spectra of semiconductor nanoclusters

scientific article published on 01 June 2009

Effective tight-binding models for excitons in branched conjugated molecules.

scientific article

Effects of (multi)branching of dipolar chromophores on photophysical properties and two-photon absorption

scientific article published on 01 April 2005

Electron-vibrational dynamics of photoexcited polyfluorenes

scientific article published on 01 September 2004

Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores.

scientific article published on 12 June 2017

Electronic structure and chemical nature of oxygen dopant states in carbon nanotubes

scientific article published on 2 October 2014

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

scientific article published on 25 March 2016

Excited-State Structure Modifications Due to Molecular Substituents and Exciton Scattering in Conjugated Molecules ⬇️

scientific article published on 29 January 2014

Excited-State Structure of Oligothiophene Dendrimers: Computational and Experimental Study ⬇️

scientific article published on November 15, 2010

Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite.

scientific article

Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages

scientific article published on 16 December 2020

Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism

scientific article published on 01 November 2008

Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations

scientific article published on 01 November 2008

Exciton scattering approach for branched conjugated molecules and complexes. III. Applications

scientific article published on 01 November 2008

Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra

scientific article published on 01 March 2010

Exciton scattering on symmetric branching centers in conjugated molecules

scientific article published on 31 December 2010

Excitonic effects in a time-dependent density functional theory.

scientific article published in September 2007

Excitons and Peierls Distortion in Conjugated Carbon Nanotubes

scientific article published on 01 January 2007

Extended Lagrangian Excited State Molecular Dynamics

scientific article published on 9 January 2018

Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites.

scientific article published on 9 March 2017

Formation of Assemblies Comprising Ru–Polypyridine Complexes and CdSe Nanocrystals Studied by ATR-FTIR Spectroscopy and DFT Modeling

scientific article published on 5 July 2011

Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites

scientific article published on 12 December 2018

Ground-State Geometry and Vibrations of Polyphenylenevinylene Oligomers

scientific article published on 31 May 2019

Hidden Fine Structure of Quantum Defects Revealed by Single Carbon Nanotube Magneto-Photoluminescence

scientific article published on 19 February 2020

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

scientific article published in Nature

How Geometric Distortions Scatter Electronic Excitations in Conjugated Macromolecules

scientific article published on 29 October 2014

How chromophore shape determines the spectroscopy of phenylene-vinylenes: origin of spectral broadening in the absence of aggregation

scientific article published on 29 March 2008

Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes

scientific article published on 28 February 2009

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules.

scientific article

Importance of Vacancies and Doping in the Hole-Transporting Nickel Oxide Interface with Halide Perovskites

scientific article published on 23 January 2020

Inter-aromatic distances in Geobacter sulfurreducens pili relevant to biofilm charge transport

scientific article published on 21 January 2015

Interface Design Principles for High-Performance Organic Semiconductor Devices.

scientific article published on 23 March 2015

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

scientific article published on 18 November 2016

Interlayer-Decoupled Sc-Based Mxene with High Carrier Mobility and Strong Light-Harvesting Ability

article

Intermolecular conical intersections in molecular aggregates

scientific article published on 16 November 2020

Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A.

scientific article published on 11 December 2015

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics

scientific article published on 16 August 2019

Let Digons be Bygones: The Fate of Excitons in Curved π-Systems

scientific article published on 11 December 2018

Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots

scientific article published on 18 August 2015

Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures

article

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

scientific article

Light-induced lattice expansion leads to high-efficiency perovskite solar cells.

scientific article published in April 2018

Linear optical response of current-carrying molecular junction: a nonequilibrium Green's function-time-dependent density functional theory approach

scientific article

Low-Temperature Single Carbon Nanotube Spectroscopy of sp3 Quantum Defects

scientific article published on 28 September 2017

Machine learning approaches for structural and thermodynamic properties of a Lennard-Jones fluid

scientific article published on 01 September 2020

Mechanism of electrolyte-induced brightening in single-wall carbon nanotubes.

scientific article published on 21 February 2013

Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl-Functionalized Carbon Nanotubes

scientific article published on 14 November 2019

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

scientific article

Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory

scientific article

Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors

scientific article published on 05 January 2009

Multi-exciton emission from solitary dopant states of carbon nanotubes

scientific article published on 20 October 2017

Multifunctional Cellulose Nanocrystals as a High-Efficient Polysulfide Stopper for Practical Li-S Batteries

scientific article published on 02 April 2020

Multiscale modeling of electronic excitations in branched conjugated molecules using an exciton scattering approach.

scientific article

NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline

scientific article published on 04 December 2018

Narrow-band single-photon emission through selective aryl functionalization of zigzag carbon nanotubes

scientific article published on 03 September 2018

Natural Atomic Orbital Representation for Optical Spectra Calculations in the Exciton Scattering Approach

scientific article published on 04 December 2012

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

scientific article published on 10 February 2020

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

scientific article published on 23 March 2016

Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

scientific article published in July 2015

Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study

scientific article

Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems

scientific article published on 23 March 2020

Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules

scientific article published on 10 January 2011

Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials

scientific article published on 27 March 2014

Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parameters

scientific article published in February 2012

Nonadiabatic excited-state molecular dynamics: treatment of electronic decoherence.

scientific article published in June 2013

Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer

scientific article published in July 2009

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

scientific article published on 01 April 2016

Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system

scientific article published on 01 May 2019

Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory.

scientific article

Optoelectronic Properties of Two-Dimensional Bromide Perovskites: Influences of Spacer Cations

scientific article published on 31 March 2020

Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters

scientific article published on 20 October 2020

Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals.

scientific article

Performance of a nonempirical meta-generalized gradient approximation density functional for excitation energies.

scientific article

Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop

scientific article published on 24 March 2017

Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride.

scientific article published on 7 May 2015

Photoexcited Energy Transfer in a Weakly Coupled Dimer.

scientific article published on 8 January 2015

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software

scientific article published on 13 July 2018

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

scientific article published on 17 November 2020

Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer.

scientific article published on 8 May 2017

Photoinduced dynamics in cycloparaphenylenes: planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation.

scientific article published on 14 November 2017

Photoluminescence Dynamics Defined by Exciton Trapping Potential of Coupled Defect States in DNA-Functionalized Carbon Nanotubes

scientific article published on 04 January 2021

Photoluminescence imaging of solitary dopant sites in covalently doped single-wall carbon nanotubes

scientific article published on 20 November 2015

Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions

scientific article published on 18 July 2018

Point Defects in Two-Dimensional Ruddlesden–Popper Perovskites Explored with Ab Initio Calculations

scientific article published in 2022

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

scientific article published on 25 May 2016

Polarons in Halide Perovskites: A Perspective

scientific article published on 27 March 2020

Polymorphism of Crystalline Molecular Donors for Solution-Processed Organic Photovoltaics.

scientific article published on 25 July 2014

Position Isomerism on One and Two Photon Absorption in Multibranched Chromophores: A TDDFT Investigation

scientific article published on November 2010

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

scientific article published in 2022

Raman scattering in molecular junctions: a pseudoparticle formulation.

scientific article published on 28 January 2014

Real time observation of non-linear coherent phonon dynamics in semiconducting single wall carbon nanotubes

Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

scientific article

Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers.

scientific article published on 3 January 2013

Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study

scientific article published on 01 August 2005

Scaling law for excitons in 2D perovskite quantum wells.

scientific article

Scanning tunneling microscopy of DNA-wrapped carbon nanotubes

scientific article published on 01 January 2009

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

scientific article published on 16 September 2015

Self-trapping of excitons, violation of Condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes

scientific article published on 17 October 2014

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation

Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics

scientific article published in November 2014

Semiclassical Scattering on Conical Intersections

scientific article published on 21 November 2005

Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

scientific article

Signature of nonadiabatic coupling in excited-state vibrational modes.

scientific article published on 24 June 2014

Simultaneous control of emission localization and two-photon absorption efficiency in dissymmetrical chromophores.

scientific article published in March 2010

Single-Layer Dititanium Oxide Ti<sub>2</sub>O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor

scientific article published on 29 December 2020

Singlet and triplet excitons and charge polarons in cycloparaphenylenes: a density functional theory study.

scientific article published in June 2015

Site-Specific Photodecomposition in Conjugated Energetic Materials

scientific article published on 13 July 2018

Solar cells. High-efficiency solution-processed perovskite solar cells with millimeter-scale grains

scientific article

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations.

scientific article

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

scientific article published on 01 August 2015

Solvent- and Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube sp3 Defect States

scientific article published on 17 July 2018

Spectrally resolved dynamics of energy transfer in quantum-dot assemblies: towards engineered energy flows in artificial materials

scientific article published on 14 October 2002

Stable Light-Emitting Diodes Using Phase-Pure Ruddlesden-Popper Layered Perovskites

scientific article published on 3 January 2018

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

scientific article published on 10 October 2016

Surface ligands increase photoexcitation relaxation rates in CdSe quantum dots

scientific article published on 11 July 2012

Synthesis and characterization of amphiphilic phenylene ethynylene oligomers and their Langmuir-Blodgett films

scientific article published on 01 October 2006

Tailored electronic structure and optical properties of conjugated systems through aggregates and dipole-dipole interactions.

scientific article published on 17 May 2013

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

scientific article published on 01 May 2020

The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells.

scientific article published on 11 December 2017

Theoretical description of structural and electronic properties of organic photovoltaic materials

scientific article published on 12 January 2015

Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores.

scientific article published in June 2005

Third and Fourth Optical Transitions in Semiconducting Carbon Nanotubes

scientific article published in Physical Review Letters

Topological considerations for the design of molecular donors with multiple absorbing units

scientific article

Toward a QUBO-Based Density Matrix Electronic Structure Method

scientific article published on 03 June 2022

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

scientific article published on 17 August 2018

Tribute to Shaul Mukamel

scientific article published on 01 May 2011

Triplet state absorption in carbon nanotubes: a TD-DFT study

scientific article published on 11 May 2007

Tuning Electronic Structure in Layered Hybrid Perovskites with Organic Spacer Substitution

scientific article published on 08 November 2019

Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling

scientific article published on 01 August 2019

Two-Photon Absorption in Conjugated Energetic Molecules.

scientific article

Two-photon absorption in CdSe colloidal quantum dots compared to organic molecules

scientific article published on 09 December 2014

Two-photon absorption in three-dimensional chromophores based on [2.2]-paracyclophane.

scientific article published in September 2004

Two-photon excitation of substituted enediynes.

scientific article published on January 2006

Two-photon transitions in quadrupolar and branched chromophores: experiment and theory

scientific article published on 20 July 2007

Type-II core/shell CdS/ZnSe nanocrystals: synthesis, electronic structures, and spectroscopic properties.

scientific article

Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer.

scientific article published on 24 March 2017

Ultrafast Photodissociation Dynamics of Nitromethane.

scientific article

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

scientific article published in September 2016

Ultrafast intersystem-crossing in platinum containing π-conjugated polymers with tunable spin-orbit coupling.

scientific article published on January 2013

Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene.

scientific article published on 27 February 2018

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

scientific article

Violation of the condon approximation in semiconducting carbon nanotubes

scientific article published on 03 June 2011

Paulina is supported by:

About Paulina

Help