Pei Z - Search Results

1

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.

Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y. Yang J, et al. Among authors: pei z. J Chem Phys. 2021 Aug 14;155(6):064107. doi: 10.1063/5.0057542. J Chem Phys. 2021. PMID: 34391367 Free PMC article.

2

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation.

Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Tao Y, et al. Among authors: pei z. Int J Quantum Chem. 2020 Mar 15;120(6):e26123. doi: 10.1002/qua.26123. Epub 2019 Nov 24. Int J Quantum Chem. 2020. PMID: 32773885 Free PMC article.

3

Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.

Yang J , Pei Z , Deng J , Mao Y , Wu Q , Yang Z , Wang B , Aikens CM , Liang W , Shao Y . Yang J , et al. Among authors: pei z. Phys Chem Chem Phys. 2020 Dec 7;22(46):26838-26851. doi: 10.1039/d0cp04206d. Phys Chem Chem Phys. 2020. PMID: 33170198 Free PMC article.

4

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

Pei Z , Yang J , Deng J , Mao Y , Wu Q , Yang Z , Wang B , Aikens CM , Liang W , Shao Y . Pei Z , et al. Phys Chem Chem Phys. 2020 Dec 7;22(46):26852-26864. doi: 10.1039/d0cp04207b. Phys Chem Chem Phys. 2020. PMID: 33216085 Free PMC article.

5

Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies.

Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Pei Z, et al. J Phys Chem Lett. 2021 Mar 25;12(11):2712-2720. doi: 10.1021/acs.jpclett.1c00094. Epub 2021 Mar 11. J Phys Chem Lett. 2021. PMID: 33705139 Free PMC article.

6

Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations.

Yang J , Pei Z , Deng J , Mao Y , Wu Q , Yang Z , Wang B , Aikens CM , Liang W , Shao Y . Yang J , et al. Among authors: pei z. Phys Chem Chem Phys. 2021 Apr 14;23(14):8936. doi: 10.1039/d1cp90057a. Epub 2021 Mar 29. Phys Chem Chem Phys. 2021. PMID: 33876053

7

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, Manjanat… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: pei z. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.

8

Interactions of N-hydroxyamphetamine with an iron porphyrin: A unique intramolecular H-bond probed by DFT calculations.

Guan Y, Londoño-Salazar J, Pei Z, Powell DR, Shao Y, Richter-Addo GB. Guan Y, et al. Among authors: pei z. J Inorg Biochem. 2022 Jun;231:111779. doi: 10.1016/j.jinorgbio.2022.111779. Epub 2022 Mar 1. J Inorg Biochem. 2022. PMID: 35287039

9

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient.

Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Yang J, et al. Among authors: pei z. J Chem Phys. 2022 Mar 28;156(12):124104. doi: 10.1063/5.0082386. J Chem Phys. 2022. PMID: 35364897

10

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.

Liang W, Pei Z, Mao Y, Shao Y. Liang W, et al. Among authors: pei z. J Chem Phys. 2022 Jun 7;156(21):210901. doi: 10.1063/5.0088271. J Chem Phys. 2022. PMID: 35676148 Free PMC article.

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