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 | 73 | 2020 |
Overcoming the time limitation in molecular dynamics simulation of crystal nucleation: A persistent-embryo approach Y Sun, H Song, F Zhang, L Yang, Z Ye, MI Mendelev, CZ Wang, KM Ho Physical review letters 120 (8), 085703, 2018 | 68 | 2018 |
A molecular dynamics simulation study of the velocities, mobility and activation energy of an austenite–ferrite interface in pure Fe H Song, JJ Hoyt Acta materialia 60 (10), 4328-4335, 2012 | 65 | 2012 |
An atomistic simulation study of the migration of an austenite–ferrite interface in pure Fe H Song, JJ Hoyt Acta materialia 61 (4), 1189-1196, 2013 | 43 | 2013 |
A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations H Song, JJ Hoyt Computational Materials Science 117, 151-163, 2016 | 40 | 2016 |
Nonadiabatic excited-state molecular dynamics methodologies: Comparison and convergence VM Freixas, AJ White, T Nelson, H Song, DV Makhov, D Shalashilin, ... The Journal of Physical Chemistry Letters 12 (11), 2970-2982, 2021 | 32 | 2021 |
Molecular dynamics simulation of the solid-liquid interface migration in terbium MI Mendelev, F Zhang, H Song, Y Sun, CZ Wang, KM Ho The journal of chemical physics 148 (21), 2018 | 32 | 2018 |
Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor H Song, Y Sun, F Zhang, CZ Wang, KM Ho, MI Mendelev Physical Review Materials 2 (2), 023401, 2018 | 30 | 2018 |
First principles nonadiabatic excited-state molecular dynamics in NWChem H Song, SA Fischer, Y Zhang, CJ Cramer, S Mukamel, N Govind, ... Journal of Chemical Theory and Computation 16 (10), 6418-6427, 2020 | 29 | 2020 |
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation Y Sun, F Zhang, H Song, MI Mendelev, CZ Wang, KM Ho The Journal of chemical physics 149 (17), 2018 | 24 | 2018 |
A test of a phenomenological model of size dependent melting in Au nanoparticles C Dai, P Saidi, H Song, Z Yao, MR Daymond, JJ Hoyt Acta Materialia 136, 11-20, 2017 | 24 | 2017 |
Simulation study of heterogeneous nucleation at grain boundaries during the austenite-ferrite phase transformation: comparing the classical model with the multi-phase field … H Song, R Shi, Y Wang, JJ Hoyt Metallurgical and Materials Transactions A 48, 2730-2738, 2017 | 23 | 2017 |
An atomistic simulation study of the crystallographic orientation relationships during the austenite to ferrite transformation in pure Fe H Song, JJ Hoyt Modelling and Simulation in Materials Science and Engineering 23 (8), 085012, 2015 | 22 | 2015 |
A molecular dynamics simulation of (1 1 0) surface premelting in Ni H Song, SJ Fensin, M Asta, JJ Hoyt Scripta Materialia 63 (1), 128-131, 2010 | 22 | 2010 |
An ab initio multiple cloning method for non-adiabatic excited-state molecular dynamics in NWChem H Song, VM Freixas, S Fernandez-Alberti, AJ White, Y Zhang, S Mukamel, ... Journal of Chemical Theory and Computation 17 (6), 3629-3643, 2021 | 21 | 2021 |
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy D Keefer, VM Freixas, H Song, S Tretiak, S Fernandez-Alberti, S Mukamel Chemical science 12 (14), 5286-5294, 2021 | 21 | 2021 |
Barrier-free nucleation at grain-boundary triple junctions during solid-state phase transformations H Song, JJ Hoyt Physical Review Letters 117 (23), 238001, 2016 | 17 | 2016 |
Effects of dopants on the glass forming ability in Al-based metallic alloy Y Sun, F Zhang, L Yang, H Song, MI Mendelev, CZ Wang, KM Ho Physical Review Materials 3 (2), 023404, 2019 | 13 | 2019 |
Nexmd v2. 0 software package for nonadiabatic excited state molecular dynamics simulations VM Freixas, W Malone, X Li, H Song, H Negrin-Yuvero, R Pérez-Castillo, ... Journal of Chemical Theory and Computation 19 (16), 5356-5368, 2023 | 10 | 2023 |
Molecular Dynamics Study of Mechanism of Solid–Liquid Interface Migration and Defect Formation in Al3Sm Alloy H Song, MI Mendelev JOM 73 (8), 2312-2319, 2021 | 10 | 2021 |