298. F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons,” J. Phys. Chem. Lett. 12, 1631-1637 (2021).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2021-02-09 20:11:442021-02-09 20:11:44Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons
297. P. E. Schneider, Z. Tao, F. Pavošević, E. Epifanovsky, X. Feng, and S. Hammes-Schiffer, “Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian,” J. Chem. Phys. 154, 054108 (2021).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2021-02-09 20:04:442021-02-09 20:04:44Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian
291. L. Zhao, A. Wildman, Z. Tao, P. Schneider, S. Hammes-Schiffer, and X. Li, “Nuclear-electronic orbital Ehrenfest dynamics,” J. Chem. Phys. 153, 224111 (2020).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2020-12-23 19:25:312020-12-23 19:25:31Nuclear-electronic orbital Ehrenfest dynamics
282. F. Pavošević, Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer, “Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations,” J. Phys. Chem. Lett.11, 6435-6442 (2020).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2020-08-08 19:29:492020-08-08 19:29:49Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations
275. L. Zhao, Z. Tao, F. Pavošević, A. Wildman, S. Hammes-Schiffer, and X. Li, “Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation,” J. Phys. Chem. Lett.11, 4052-4058 (2020).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2020-05-15 16:20:562020-05-15 16:20:56Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation
264. Z. Tao, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium,” J. Chem. Phys. 151, 124102 (2019).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2019-09-24 17:19:272019-09-24 17:19:27Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2019-07-11 05:22:162019-07-11 16:07:07Enhancing the applicability of multicomponent time-dependent density functional theory
239. Y. Yang, T. Culpitt, Z. Tao and S. Hammes-Schiffer, “Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory,” J. Chem. Phys.149, 084105 (2018).
/wp-content/uploads/2017/10/blank-box.png00Coraline Tao/wp-content/uploads/2017/10/blank-box.pngCoraline Tao2018-08-27 20:19:532018-10-31 22:19:34Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory
Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons
/in coraline, fabijan, Publications /by Coraline Tao298. F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons,” J. Phys. Chem. Lett. 12, 1631-1637 (2021).
Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian
/in coraline, fabijan, patrick, Publications /by Coraline Tao297. P. E. Schneider, Z. Tao, F. Pavošević, E. Epifanovsky, X. Feng, and S. Hammes-Schiffer, “Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian,” J. Chem. Phys. 154, 054108 (2021).
Nuclear-electronic orbital Ehrenfest dynamics
/in coraline, patrick, Publications /by Coraline Tao291. L. Zhao, A. Wildman, Z. Tao, P. Schneider, S. Hammes-Schiffer, and X. Li, “Nuclear-electronic orbital Ehrenfest dynamics,” J. Chem. Phys. 153, 224111 (2020).
Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations
/in coraline, fabijan, tanner /by Coraline Tao282. F. Pavošević, Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer, “Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations,” J. Phys. Chem. Lett. 11, 6435-6442 (2020).
Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation
/in coraline, fabijan, Publications /by Coraline Tao275. L. Zhao, Z. Tao, F. Pavošević, A. Wildman, S. Hammes-Schiffer, and X. Li, “Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation,” J. Phys. Chem. Lett. 11, 4052-4058 (2020).
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
/in coraline, Publications /by Coraline Tao264. Z. Tao, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium,” J. Chem. Phys. 151, 124102 (2019).
Enhancing the applicability of multicomponent time-dependent density functional theory
/in coraline, fabijan, Publications, tanner, yang /by Coraline Tao255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).
Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory
/in coraline, Publications, tanner, yang /by Coraline Tao239. Y. Yang, T. Culpitt, Z. Tao and S. Hammes-Schiffer, “Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory,” J. Chem. Phys. 149, 084105 (2018).