Time-dependent quantum wave-packet dynamics of poly-atomic reactions

بواسطة LU YUNPENG
منشور في 2010

Evaluating the use of graph neural networks and transfer learning for oral bioavailability prediction

بواسطة Ng, Sherwin S. S., Lu, Yunpeng
منشور في 2023

A controllable interlayer shielding effect in twisted multilayer graphene quantum dots

بواسطة Wang, Xian, Lu, Yunpeng
منشور في 2024

Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 +...

بواسطة Song, Hongwei, Lu, Yunpeng, Lee, Soo-Ying
منشور في 2013

LGB-stack: stacked generalization with LightGBM for highly accurate predictions of polymer bandgap

بواسطة Goh, Kai Leong, Goto, Atsushi, Lu, Yunpeng
منشور في 2022

Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

بواسطة Zheng, Rui, Zheng, Limin, Lu, Yunpeng, Yang, Minghui
منشور في 2015

Electronic structure and optical properties of conjugated molecules : SAC-CI study

بواسطة Ehara, Masahiro, Lu, Yunpeng, Promkatkaew, Malinee, Hannongbua, Supa
منشور في 2013

Mode-specific quantum dynamics study of OH+H₂S → H₂O+SH reaction

بواسطة Xiang, Haipan, Lu, Yunpeng, Song, Hongwei, Yang, Minghui
منشور في 2022

Achieving vinylic selectivity in Mizoroki-Heck reaction of cyclic olefins

بواسطة Wu, Xiaojin, Lu, Yunpeng, Hirao, Hajime, Zhou, Jianrong Steve
منشور في 2013

Theoretical studies of the CO2–N2O van der Waals complex : Ab initio potential energy surface, intermolecular vibrations, and rotational transition frequencies

بواسطة Yang, Minghui, Zheng, Limin, Lee, Soo-Ying, Lu, Yunpeng
منشور في 2013

Full-dimensional quantum calculations of the vibrational states of H5+

بواسطة Song, Hongwei, Lee, Soo-Ying, Yang, Minghui, Lu, Yunpeng
منشور في 2013

Time-dependent wave packet state-to-state dynamics of H/D + HCl/DCl reactions

بواسطة Song, Hongwei, Lee, Soo-Ying, Sun, Zhigang, Lu, Yunpeng
منشور في 2013

Full-Dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio

بواسطة Song, Hongwei, Lee, Soo-Ying, Lu, Yunpeng, Guo, Hua
منشور في 2016

Pyridine N-oxide catalyzed living radical polymerization of methacrylates via halogen bonding catalysis

بواسطة Xu, Haiyan, Wang, Chen-Gang, Lu, Yunpeng, Goto, Atsushi
منشور في 2020

An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions

بواسطة Zhou, Yong, Lu, Yunpeng, Zhang, Zhaojun, Zhang, Dong H.
منشور في 2024

A carbone-stabilized two-coordinate phosphorus(III)-centered dication

بواسطة Tay, Madelyn Qin Yi, Lu, Yunpeng, Ganguly, Rakesh, Vidović, Dragoslav
منشور في 2013

Oxidative addition of water and methanol to a dicationic trivalent phosphorus centre

بواسطة Tay, Madelyn Qin Yi, Lu, Yunpeng, Ganguly, Rakesh, Vidović, Dragoslav
منشور في 2014

Incorporation of thio-pseudoisocytosine into triplex-forming peptide nucleic acids for enhanced recognition of RNA duplexes

بواسطة Devi, Gitali, Yuan, Zhen, Lu, Yunpeng, Zhao, Yanli, Chen, Gang
منشور في 2014

Mode specificity in the OH + CHD 3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio...

بواسطة Yang, Minghui, Guo, Hua, Song, Hongwei, Lu, Yunpeng, Li, Jun
منشور في 2017

Intermolecular Mizoroki-Heck reaction of aliphatic olefins with high selectivity for substitution at the internal position

بواسطة Lu, Yunpeng, Li, Yongxin, Zhou, Jianrong Steve, Qin, Liena, Ren, Xinfeng
منشور في 2013