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Lambros E, Link B, Chow M, et al. (2023) Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. The Journal of Physical Chemistry. A. 127: 9322-9333 |
Di Felice R, Mayes ML, Richard RM, et al. (2023) A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation |
Banerjee S, Zhang T, Dyall KG, et al. (2023) Relativistic resolution-of-the-identity with Cholesky integral decomposition. The Journal of Chemical Physics. 159 |
Liu A, Zhang T, Hammes-Schiffer S, et al. (2023) Multicomponent Cholesky Decomposition: Application to Nuclear-Electronic Orbital Theory. Journal of Chemical Theory and Computation. 19: 6255-6262 |
Yuwono SH, Cooper BC, Zhang T, et al. (2023) Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian. The Journal of Chemical Physics. 159 |
Chow M, Lambros E, Li X, et al. (2023) Nuclear-Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics. Journal of Chemical Theory and Computation |
Lambros E, Link B, Chow M, et al. (2023) Solvent Induced Proton Polarization within the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry Letters. 14: 2990-2995 |
Liao C, Kasper JM, Jenkins AJ, et al. (2023) State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. Jacs Au. 3: 358-367 |
Liu X, Hayes D, Chen LX, et al. (2023) Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron-Nuclear Dynamics. The Journal of Physical Chemistry. A |
Perrella F, Li X, Petrone A, et al. (2022) Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells. Jacs Au. 3: 70-79 |