Li-Juan Yu
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Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation
J Liu, N Wang, LJ Yu, A Karton, W Li, W Zhang, F Guo, L Hou, Q Cheng, ...
Nature Communications 8, 2011, 2017
Proton enhanced dynamic battery chemistry for aprotic lithium–oxygen batteries
QW Yun Guang Zhu, Qi Liu, Yangchun Rong, Haomin Chen, Jing Yang, Chuankun ...
Nature Communications 8, 14308, 2017
Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures
LJ Yu, F Sarrami, RJ O’Reilly, A Karton
Chemical Physics 458, 1-8, 2015
Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes
LJ Yu, A Karton
Chemical Physics 441, 166-177, 2014
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
A Karton, LJ Yu, MK Kesharwani, JML Martin
Theoretical Chemistry Accounts 133, 1483, 2014
Thermoresponsive Graphene Membranes with Reversible Gating Regularity for Smart Fluid Control
J Liu, LJ Yu, G Yue, N Wang, Z Cui, L Hou, J Li, Q Li, A Karton, Q Cheng, ...
Advanced Functional Materials 29, 1808501, 2019
Extending the shell-isolated nanoparticle-enhanced Raman spectroscopy approach to interfacial ionic liquids at single crystal electrode surfaces
M Zhang, LJ Yu, YF Huang, JW Yan, GK Liu, DY Wu, ZQ Tian, BW Mao
Chemical Communications 50 (94), 14740-14743, 2014
Understanding Cement Hydration of Cemented Paste Backfill: DFT Study of Water Adsorption on Tricalcium Silicate (111) Surface
C Qi, L Liu, J He, Q Chen, LJ Yu, P Liu
Minerals 9 (4), 202, 2019
Electrostatic Switching between SN1 and SN2 Pathways
LJ Yu, ML Coote
J. Phys. Chem. A 123 (2), 582-589, 2018
Solvent effect and hydrogen bond interaction on tautomerism, vibrational frequencies, and raman spectra of guanine: a density functional theoretical study
LJ Yu, R Pang, S Tao, HT Yang, DY Wu, ZQ Tian
The Journal of Physical Chemistry A 117 (20), 4286-4296, 2013
Binding Interaction and Raman Spectra of p−π Conjugated Molecules Containing CH2/NH2 Groups Adsorbed on Silver Surfaces: A DFT Study of Wagging Modes
S Tao, LJ Yu, R Pang, YF Huang, DY Wu, ZQ Tian
The Journal of Physical Chemistry C 117 (37), 18891-18903, 2013
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?
LJ Yu, F Sarrami, RJ O'Reilly, A Karton
Molecular Physics 114 (1), 21-33, 2016
An assessment of theoretical procedures for π-conjugation stabilisation energies in enones
LJ Yu, F Sarrami, A Karton, RJ O’Reilly
Molecular Physics 113 (11), 1284-1296, 2015
Bridging crystal engineering and drug discovery by utilizing intermolecular interactions and molecular shapes in crystals
PR Spackman, LJ Yu, CJ Morton, MW Parker, CS Bond, MA Spackman, ...
Angewandte Chemie 131 (47), 16936-16940, 2019
Surface electron–hydronium ion-pair bound to silver and gold cathodes: A density functional theoretical study of photocatalytic hydrogen evolution reaction
R Pang, LJ Yu, DY Wu, BW Mao, ZQ Tian
Electrochimica Acta 101, 272-278, 2013
An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase
E Golden, LJ Yu, F Meilleur, MP Blakeley, AP Duff, A Karton, A Vrielink
Scientific Reports 7, 40517, 2017
Mechanistic insights into water-catalyzed formation of levoglucosenone from anhydrosugar intermediates by means of high-level theoretical procedures
W Wan, LJ Yu, A Karton
Australian Journal of Chemistry 69 (9), 943-949, 2016
The Corona of a Surface Bubble Promotes Electrochemical Reactions
YB Vogel, CW Evans, M Belotti, L Xu, IC Russell, LJ Yu, AKK Fung, ...
Nature Communications 11, 6323, 2020
Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase
LJ Yu, E Golden, N Chen, Y Zhao, A Vrielink, A Karton
Scientific reports 7 (1), 1-13, 2017
DFT study of hydrogen-bonding interaction, solvation effect, and electric-field effect on Raman spectra of hydrated proton
R Pang, LJ Yu, M Zhang, ZQ Tian, DY Wu
The Journal of Physical Chemistry A 120 (42), 8273-8284, 2016
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Articles 1–20