| Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials TR Nelson, AJ White, JA Bjorgaard, AE Sifain, Y Zhang, B Nebgen, ... Chemical reviews 120 (4), 2215-2287, 2020 | 340 | 2020 |
| Plasmonic hot-carrier-mediated tunable photochemical reactions Y Zhang, T Nelson, S Tretiak, H Guo, GC Schatz Acs Nano 12 (8), 8415-8422, 2018 | 87 | 2018 |
| Fundamental limitations to plasmonic hot-carrier solar cells Y Zhang, CY Yam, GC Schatz The Journal of Physical Chemistry Letters 7 (10), 1852-1858, 2016 | 84 | 2016 |
| Correlation-informed permutation of qubits for reducing ansatz depth in the variational quantum eigensolver NV Tkachenko, J Sud, Y Zhang, S Tretiak, PM Anisimov, AT Arrasmith, ... PRX Quantum 2 (2), 020337, 2021 | 78 | 2021 |
| NEXMD software package for nonadiabatic excited state molecular dynamics simulations W Malone, B Nebgen, A White, Y Zhang, H Song, JA Bjorgaard, AE Sifain, ... Journal of Chemical Theory and Computation 16 (9), 5771-5783, 2020 | 77 | 2020 |
| First-principles time-dependent quantum transport theory Y Zhang, S Chen, GH Chen Physical Review B—Condensed Matter and Materials Physics 87 (8), 085110, 2013 | 66 | 2013 |
| Interlayer-decoupled Sc-based MXene with high carrier mobility and strong light-harvesting ability L Zhou, Y Zhang, Z Zhuo, AJ Neukirch, S Tretiak The Journal of Physical Chemistry Letters 9 (23), 6915-6920, 2018 | 65 | 2018 |
| Mechanistic Insights into Photocatalyzed H2 Dissociation on Au Clusters Q Wu, L Zhou, GC Schatz, Y Zhang, H Guo Journal of the American Chemical Society 142 (30), 13090-13101, 2020 | 60 | 2020 |
| Conical nanopores for efficient ion pumping and desalination Y Zhang, GC Schatz The journal of physical chemistry letters 8 (13), 2842-2848, 2017 | 58 | 2017 |
| Variational quantum eigensolver with reduced circuit complexity Y Zhang, L Cincio, CFA Negre, P Czarnik, PJ Coles, PM Anisimov, ... npj Quantum Information 8 (1), 96, 2022 | 55 | 2022 |
| Interference and Molecular Transport A Dynamical View: Time-Dependent Analysis of Disubstituted Benzenes SG Chen, Y Zhang, SK Koo, H Tian, CY Yam, GH Chen, MA Ratner The Journal of Physical Chemistry Letters 5 (15), 2748-2752, 2014 | 46 | 2014 |
| Stark control of electrons along nanojunctions L Chen, Y Zhang, GH Chen, I Franco Nature Communications 9 (1), 1-12, 2018 | 45 | 2018 |
| Supramolecular double-helix formation by diastereoisomeric conformations of configurationally enantiomeric macrocycles A Samanta, Z Liu, SKM Nalluri, Y Zhang, GC Schatz, JF Stoddart Journal of the American Chemical Society 138 (43), 14469-14480, 2016 | 44 | 2016 |
| Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer A Asthana, A Kumar, V Abraham, H Grimsley, Y Zhang, L Cincio, S Tretiak, ... Chemical Science 14 (9), 2405-2418, 2023 | 39 | 2023 |
| Quantum-mechanical prediction of nanoscale photovoltaics Y Zhang, LY Meng, CY Yam, GH Chen The journal of physical chemistry letters 5 (7), 1272-1277, 2014 | 39 | 2014 |
| Quantum simulation of molecular electronic states with a transcorrelated Hamiltonian: higher accuracy with fewer qubits A Kumar, A Asthana, C Masteran, EF Valeev, Y Zhang, L Cincio, S Tretiak, ... Journal of Chemical Theory and Computation 18 (9), 5312-5324, 2022 | 37* | 2022 |
| Supramolecular Gelation of Rigid Triangular Macrocycles through Rings of Multiple C–H··· O Interactions Acting Cooperatively Z Liu, J Sun, Y Zhou, Y Zhang, Y Wu, SKM Nalluri, Y Wang, A Samanta, ... The Journal of organic chemistry 81 (6), 2581-2588, 2016 | 34 | 2016 |
| Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions Y Zhang, T Nelson, S Tretiak The Journal of Chemical Physics 151 (15), 2019 | 33 | 2019 |
| Advantages of conical pores for ion pumps Y Zhang, GC Schatz The Journal of Physical Chemistry C 121 (1), 161-168, 2017 | 31 | 2017 |
| A multiscale quantum mechanics/electromagnetics method for device simulations CY Yam, L Meng, Y Zhang, GH Chen Chemical Society Reviews 44 (7), 1763-1776, 2015 | 31 | 2015 |
Sergei TretiakLos Alamos National LaboratoryVerified email at lanl.gov
