Publications

(19) J. J. Goings, P. J. Lestrange, X. Li, ‘‘Real-Time Time Dependent Electronic Structure Theory,’’ Wiley Interdiscip. Rev. Comput. Mol. Sci., 2017, Just accepted.

(18) F. Egidi, S. Sun, J. J. Goings, G. Scalmani, M. J. Frisch, X. Li, ‘‘Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations,’’ J. Chem. Theory. Comput., 2017, 13 (6), 2591–2603.

(17) J. J. Goings, F. Egidi, X. Li, ‘‘Current development of noncollinear electronic structure theory,’’ Int. J. Quant. Chem., 2017;00:e25398.

(16) J. J. Goings, D. B. Lingerfelt, X. Li, ‘‘Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?,’’ J. Phys. Chem. Lett., 2016, 7, 5193–5197.

(15) D. Williams-Young, J. J. Goings, X. Li, ‘‘Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator,’’ J. Chem. Theory Comput., 2016, 12 (11), 5333-5338.

(14) A. Petrone, J. J. Goings, X. Li, ‘‘Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies,’’ Phys. Rev. B 2016, 94 (16), 165402.

(13) J. J. Goings, J. M. Kasper, F. Egidi, S. Sun, X. Li, ‘‘Real time propagation of the exact two component time-dependent density functional theory,’’ J. Chem. Phys. 2016, 145 (10), 104107.

(12) F. Egidi, J. J. Goings, M. J. Frisch, X. Li, ‘‘A Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures,’’ J. Chem. Theory Comput. 2016, 12 (8), 3711–3718.

(11) J. J. Goings, X. Li, ‘‘An Atomic Orbital Based Real-Time Time-Dependent Density Functional Theory for Computing Electronic Circular Dichroism Band Spectra,’’ J. Chem. Phys. 2016, 144 (23), 234102.

(10) L. Nienhaus, J. J. Goings, D. Nguyen, S. Wieghold, J. Lyding, X. Li, M. Gruebele, ‘‘Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory,’’ J. Amer. Chem. Soc. 2015, 137 (46), 14743–14750. Authors contributed equally to work

(9) J. J. Goings, F. Ding, E. R. Davidson, X. Li, ‘‘Approximate Singly Excited States from a Two-Component Hartree-Fock Reference,’’ J. Chem. Phys. 2015, 143 (14), 144106.

(8) F. Ding, J. J. Goings, H. Liu, D. Lingerfelt, X. Li, ‘‘Ab Initio Two-Component Ehrenfest Dynamics,’’ J. Chem. Phys. 2015, 143 (11), 114105.

(7) B. Peng, P. J. Lestrange, J. J. Goings, M. Caricato, X. Li, ‘‘Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-Edge X-ray Absorption Spectroscopy,’’ J. Chem. Theory Comput. 2015, 11 (9), 4146–4153.

(6) J. J. Goings, F. Ding., M. J. Frisch, X. Li, ‘‘Stability of the Complex Generalized Hartree-Fock Equations,’’ J. Chem. Phys. 2015, 142 (15), 154109.

(5) F. Ding, J. J. Goings, M. J. Frisch, X. Li, ‘‘Ab initio non-relativistic spin dynamics,’’ J. Chem. Phys. 2014, 141 (21), 214111.

(4) J. J. Goings, A. M. Schimpf, J. W. May, R. W. Johns, D. R. Gamelin, X. Li, ‘‘Theoretical Characterization of Conduction-Band Electrons in Photodoped and Aluminum-Doped Zinc Oxide (AZO) Quantum Dots,’’ J. Phys. Chem. C. 2014, 118 (46), 26584–26590.

(3) J. J. Goings, M. Caricato, M. Frisch, X. Li, ‘‘Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations,’’ J. Chem. Phys. 2014, 141 (16), 164116.

(2) J. J. Goings, S. Ohlsen, K. Blaisdell, D. Schofield, ‘‘Sorption of H to Open Metal Sites in a Metal Organic Framework: A Symmetry Adapted Perturbation Analysis,’’ J. Phys. Chem. A. 2014, 118 (35), 7411–7417.

(1) J. J. Goings, F. Ding, X. Li, ‘‘Self-Consistent-Field using Direct Inversion in Iterative Subspace Method and Quasi-Newton Vectors,’’ Adv. Quantum Chem. Vol. 68, 2014, 77–86.