E-LIB Suche - Ergebnisse für: Jingzhi Pu

1

Polyrate 2023: A computer program for the calculation of ch..:

Meana-Pañeda, Rubén ; Zheng, Jingjing ; Bao, Junwei Lucas...
Computer Physics Communications. 294 (2024) - p. 108933 , 2024

Link: https://doi.org/10.1016/..

2

Design of Light‐Induced Solid‐State Plasmonic Rulers via Te..:

Langlais, Sarah R. ; Hati, Sumon ; Simas, M. Vitoria...
Advanced Optical Materials. , 2024

Link: https://doi.org/10.1002/..

3

DFT/MM Simulations for Cycloreversion Reaction of Cyclobuta..:

Xue, Pei ; Huang, Donglian ; Pu, Jingzhi.
The Journal of Physical Chemistry B. , 2024

Link: https://doi.org/10.1021/..

4

Machine learning based implicit solvent model for aqueous-s..:

Yao, Songyuan ; Van, Richard ; Pan, Xiaoliang...
RSC Advances. 13 (2023) 7 - p. 4565-4577 , 2023

Link: https://doi.org/10.1039/..

5

Hybrid Metal–Ligand Interfacial Dipole Engineering of Funct..:

Hati, Sumon ; Yang, Xuehui ; Gupta, Prashant...
ACS Nano. , 2023

Link: https://doi.org/10.1021/..

6

Revealing intrinsic changes of DNA induced by spore photopr..:

Hege, Mellisa ; Li, Lei ; Pu, Jingzhi
Biophysical Chemistry. 296 (2023) - p. 106992 , 2023

Link: https://doi.org/10.1016/..

7

Free Energy Profile Decomposition Analysis for QM/MM Simula..:

Pan, Xiaoliang ; Van, Richard ; Pu, Jingzhi...
Journal of Chemical Theory and Computation. , 2023

Link: https://doi.org/10.1021/..

8

Bridging semiempirical and ab initio QM/MM potentials by Ga..:

Snyder, Ryan ; Kim, Bryant ; Pan, Xiaoliang..
The Journal of Chemical Physics. 159 (2023) 5 - p. , 2023

Link: https://doi.org/10.1063/..

9

Photoactivities of thiophene monomer/polymer transition in ..:

Kasem, Kasem K. ; Pu, Jingzhi ; Cox, Logan
International Journal of Electrochemical Science. 18 (2023) 4 - p. 100077 , 2023

Link: https://doi.org/10.1016/..

10

Training machine learning potentials for reactive systems: ..:

Pan, Xiaoliang ; Snyder, Ryan ; Wang, Jia‐Ning...
Journal of Computational Chemistry. 45 (2023) 10 - p. 638-647 , 2023

Link: https://doi.org/10.1002/..

11

Accelerating Ab Initio Quantum Mechanical and Molecular Mec..:

Pan, Xiaoliang ; Van, Richard ; Epifanovsky, Evgeny...
The Journal of Physical Chemistry B. 126 (2022) 23 - p. 4226-4235 , 2022

Link: https://doi.org/10.1021/..

12

Facilitating ab initio QM/MM free energy simulations by Gau..:

Snyder, Ryan ; Kim, Bryant ; Pan, Xiaoliang..
Physical Chemistry Chemical Physics. 24 (2022) 41 - p. 25134-25143 , 2022

Link: https://doi.org/10.1039/..

13

Photoinduced Site-Selective Functionalization of Aliphatic ..:

Wang, Ban ; Ascenzi Pettenuzzo, Cristina ; Singh, Jujhar...
ACS Catalysis. 12 (2022) 16 - p. 10441-10448 , 2022

Link: https://doi.org/10.1021/..

14

Doubly Polarized QM/MM with Machine Learning Chaperone Pola..:

Kim, Bryant ; Shao, Yihan ; Pu, Jingzhi
Journal of Chemical Theory and Computation. 17 (2021) 12 - p. 7682-7695 , 2021

Link: https://doi.org/10.1021/..

15

Machine-Learning-Assisted Free Energy Simulation of Solutio..:

Pan, Xiaoliang ; Yang, Junjie ; Van, Richard...
Journal of Chemical Theory and Computation. 17 (2021) 9 - p. 5745-5758 , 2021

Link: https://doi.org/10.1021/..