Artykuły udostępnione publicznie: - Haibo YuWięcej informacji
Niedostępne w żadnym miejscu: 12
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a …
Y Yang, H Yu, D York, Q Cui, M Elstner
The Journal of Physical Chemistry A 111 (42), 10861-10873, 2007
Upoważnienia: German Research Foundation
Enhanced Potassium Ion Battery by Inducing Interlayer Anionic Ligands in MoS1.5Se0.5 Nanosheets with Exploration of the Mechanism
HN Fan, XY Wang, HB Yu, QF Gu, SL Chen, Z Liu, XH Chen, WB Luo, ...
Advanced Energy Materials 10 (21), 1904162, 2020
Upoważnienia: Australian Research Council
Chemical origin of sodium phosphate interactions on iron and iron oxide surfaces by first principle calculations
HTT Ta, AK Tieu, H Zhu, H Yu, TD Ta, S Wan, NV Tran, HM Le
The Journal of Physical Chemistry C 122 (1), 635-647, 2018
Upoważnienia: Australian Research Council
Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies
HTT Ta, NV Tran, AK Tieu, H Zhu, H Yu, TD Ta
The Journal of Physical Chemistry C 125 (31), 16875-16891, 2021
Upoważnienia: Australian Research Council
Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature
HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran, BH Tran, S Wan, TD Ta
Chemical Physics 529, 110548, 2020
Upoważnienia: Australian Research Council
Rationalising p K a shifts in Bacillus circulans xylanase with computational studies
K Xiao, H Yu
Physical Chemistry Chemical Physics 18 (44), 30305-30312, 2016
Upoważnienia: Australian Research Council
Mechanisms of Pressure-Induced Structural Transformation in Confined Sodium Borate Glasses
HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran, TD Ta
The Journal of Physical Chemistry B 124 (1), 277-287, 2020
Upoważnienia: Australian Research Council
A First-Principles Study of Impurity-Enhanced Adhesion and Lubricity of Graphene on Iron Oxide Surface
HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran
The Journal of Physical Chemistry C 125 (7), 4310-4321, 2021
Upoważnienia: Australian Research Council
Surface transformation and interactions of iron oxide in glassy lubricant: An ab initio study
MH Le, AK Tieu, H Zhu, DT Ta, H Yu, TTH Ta, VN Tran
Chemical Physics 538, 110919, 2020
Upoważnienia: Australian Research Council
Structural response of alkali metal borates at Fe2O3 sliding interface: The effect of alkali cations
HTT Ta, AK Tieu, H Zhu, H Yu, NV Tran, HM Le, TD Ta
Computational Materials Science 184, 109930, 2020
Upoważnienia: Australian Research Council
Molecular dynamics simulation of human interleukin-4: comparison with NMR data and effect of pH, counterions and force field on tertiary structure stability
M Winger, H Yu, C Redfield, WF van Gunsteren
Molecular Simulation 33 (14), 1143-1154, 2007
Upoważnienia: Swiss National Science Foundation
Design, Synthesis, and Evaluation of Cephamycin-Based Antisporulation Agents targeting Clostridioides difficile
WY Cun, CE Bate, YN Srikhanta, ML Hutton, CT Webb, SA Revitt-Mills, ...
Journal of Medicinal Chemistry 67 (1), 450-466, 2023
Upoważnienia: US National Institutes of Health, National Health and Medical Research …
Dostępne w jakimś miejscu: 65
Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field
H Yu, TW Whitfield, E Harder, G Lamoureux, I Vorobyov, VM Anisimov, ...
Journal of chemical theory and computation 6 (3), 774-786, 2010
Upoważnienia: US National Institutes of Health
Theoretical screening of single transition metal atoms embedded in MXene defects as superior electrocatalyst of nitrogen reduction reaction
L Li, X Wang, H Guo, G Yao, H Yu, Z Tian, B Li, L Chen
Small Methods 3 (11), 1900337, 2019
Upoważnienia: Australian Research Council, Chinese Academy of Sciences, National Natural …
Ion selectivity in channels and transporters
B Roux, S Bernèche, B Egwolf, B Lev, SY Noskov, CN Rowley, H Yu
Journal of general physiology 137 (5), 415-426, 2011
Upoważnienia: US National Institutes of Health, Canadian Institutes of Health Research
Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field
Y Luo, W Jiang, H Yu, AD MacKerell, B Roux
Faraday discussions 160, 135-149, 2013
Upoważnienia: US National Institutes of Health
Description of phosphate hydrolysis reactions with the self-consistent-charge density-functional-tight-binding (SCC-DFTB) theory. 1. Parameterization
Y Yang, H Yu, D York, M Elstner, Q Cui
Journal of chemical theory and computation 4 (12), 2067-2084, 2008
Upoważnienia: US National Institutes of Health
Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin
P Phatak, N Ghosh, H Yu, Q Cui, M Elstner
Proceedings of the National Academy of Sciences 105 (50), 19672-19677, 2008
Upoważnienia: German Research Foundation
Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis
H Guo, L Li, X Wang, G Yao, H Yu, Z Tian, B Li, L Chen
ACS applied materials & interfaces 11 (40), 36506-36514, 2019
Upoważnienia: Australian Research Council, Chinese Academy of Sciences, National Natural …
Two mechanisms of ion selectivity in protein binding sites
H Yu, SY Noskov, B Roux
Proceedings of the National Academy of Sciences 107 (47), 20329-20334, 2010
Upoważnienia: US National Institutes of Health, Canadian Institutes of Health Research
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