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

por White, Alexander, Tretiak, Sergei, Mozyrsky, Dmitry
Publicado 2016

Semiclassical Monte-Carlo approach for modelling non-adiabatic dynamics in extended molecules

por Gorshkov, Vyacheslav N., Tretiak, Sergei, Mozyrsky, Dmitry
Publicado 2013

Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

por Tao, Jianmin, Tretiak, Sergei, Zhu, Jian-Xin
Publicado 2010

Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes

por Weight, Braden M., Zheng, Ming, Tretiak, Sergei
Publicado 2023

Machine Learning Models Capture Plasmon Dynamics in Ag Nanoparticles

por Habib, Adela, Lubbers, Nicholas, Tretiak, Sergei, Nebgen, Benjamin
Publicado 2023

Electronic structure with direct diagonalization on a D-wave quantum annealer

por Teplukhin, Alexander, Kendrick, Brian K., Tretiak, Sergei, Dub, Pavel A.
Publicado 2020

Teaching a neural network to attach and detach electrons from molecules

por Zubatyuk, Roman, Smith, Justin S., Nebgen, Benjamin T., Tretiak, Sergei, Isayev, Olexandr
Publicado 2021

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

por Zhou, Guoqing, Lubbers, Nicholas, Barros, Kipton, Tretiak, Sergei, Nebgen, Benjamin
Publicado 2022

Ultrafast coherent photoexcited dynamics in a trimeric dendrimer probed by X-ray stimulated-Raman signals

por Freixas, Victor M., Keefer, Daniel, Tretiak, Sergei, Fernandez-Alberti, Sebastian, Mukamel, Shaul
Publicado 2022

Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers

por Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Tretiak, Sergei, Dub, Pavel A.
Publicado 2022

Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy

por Keefer, Daniel, Freixas, Victor M., Song, Huajing, Tretiak, Sergei, Fernandez-Alberti, Sebastian, Mukamel, Shaul
Publicado 2021

Benchmark Data Set of Crystalline Organic Semiconductors

por Zhugayevych, Andriy, Sun, Wenbo, van der Heide, Tammo, Lien-Medrano, Carlos R., Frauenheim, Thomas, Tretiak, Sergei
Publicado 2023

Unveiling Stability Criteria of DNA-Carbon Nanotubes Constructs by Scanning Tunneling Microscopy and Computational Modeling

por Kilina, Svetlana, Yarotski, Dzmitry A., Talin, A. Alec, Tretiak, Sergei, Taylor, Antoinette J., Balatsky, Alexander V.
Publicado 2011

Molecular dynamics study of plasmon-mediated chemical transformations

por Wu, Xiaoyan, van der Heide, Tammo, Wen, Shizheng, Frauenheim, Thomas, Tretiak, Sergei, Yam, ChiYung, Zhang, Yu
Publicado 2023

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

por Smith, Justin S., Zubatyuk, Roman, Nebgen, Benjamin, Lubbers, Nicholas, Barros, Kipton, Roitberg, Adrian E., Isayev, Olexandr, Tretiak, Sergei
Publicado 2020

Reduction of the molecular hamiltonian matrix using quantum community detection

por Mniszewski, Susan M., Dub, Pavel A., Tretiak, Sergei, Anisimov, Petr M., Zhang, Yu, Negre, Christian F. A.
Publicado 2021

Critical Role of Organic Spacers for Bright 2D Layered Perovskites Light‐Emitting Diodes

por Tsai, Hsinhan, Liu, Cunming, Kinigstein, Eli, Li, Mingxing, Tretiak, Sergei, Cotlet, Mircea, Ma, Xuedan, Zhang, Xiaoyi, Nie, Wanyi
Publicado 2020

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

por Smith, Justin S., Nebgen, Benjamin T., Zubatyuk, Roman, Lubbers, Nicholas, Devereux, Christian, Barros, Kipton, Tretiak, Sergei, Isayev, Olexandr, Roitberg, Adrian E.
Publicado 2019

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

por Tsai, Hsinhan, Liu, Fangze, Shrestha, Shreetu, Fernando, Kasun, Tretiak, Sergei, Scott, Brian, Vo, Duc Ta, Strzalka, Joseph, Nie, Wanyi
Publicado 2020

Molecular dynamics on quantum annealers

por Gaidai, Igor, Babikov, Dmitri, Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Zhang, Yu, Tretiak, Sergei, Dub, Pavel A.
Publicado 2022