H. Ai

发表

Concerted transfer and transfer direction of three protons in the protonated amino-acid dimers

Qiang-Gen Li, H. Ai, 2006 .

Amino-imino adenine tautomerism induced by the cooperative effect between metal ion and H2O/NH3.

Chong Zhang, H. Ai, Jinpeng Chen, 2012, The journal of physical chemistry. B.

Theoretical investigation of glycine–2Ben+ (n=0,1,2) complexes in gas phase: Origin of negative dissociation energies

Zhi-da Chen, Yuxiang Bu, H. Ai, 2003 .

Structure and property of glycine's derivatives bound by multications (H+, Li+, and Na+): A theoretical study

Keli Han, Yuxiang Bu, H. Ai, 2002 .

Effect of the methylation of uracil and/or glycine on their mutual interaction

Ji-jun Feng, De-jie Li, Chong Zhang, 2012, Journal of Molecular Modeling.

Theoretical study on the interaction of neutral and charged Tin (n = 1-7) clusters with one nitrogen molecule

Suna Wang, Chong Zhang, Jifeng Liu, 2010 .

Theoretical Insights into the Interaction Mechanism between Protein and SWCNT: Adsorptions of Tripeptides GXG on SWCNT

Yixuan Wang, H. Ai, 2009 .

Theoretical insights into the properties of amino acid ionic liquids in aqueous solution

H. Ai, Xueying Zhu, 2016, Journal of Molecular Modeling.

Trigraphene and its Derivates: A Novel Carbon Allotrope

Yuan Yuan, H. Ai, Jin Yong Lee, 2018, Bulletin of the Korean Chemical Society.

Amine-functionalized ionic liquids for CO2 capture

H. Ai, Xueying Zhu, Zijiao Chen, 2020, Journal of Molecular Modeling.

Identification for Probable Structure of sAPPα-GABABR1a Complex and Theoretical Solutions for Such Cases

H. Ai, Bo Sun, Huijuan Yang, 2022, Physical Chemistry Chemical Physics.

Folding dynamics of Aβ42 monomer at pH 4.0–7.5 with and without physiological salt conditions – does the β1 or β2 region fold first?

M. Nouman, H. Ai, Huijuan Yang, 2020 .

Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism

Sajjad Ahmad, H. Ai, Jinfei Mei, 2022, Journal of Molecular Modeling.

Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism

Sajjad Ahmad, H. Ai, Jinfei Mei, 2022, Journal of Molecular Modeling.

Molecular engineering and activity improvement of acetylcholinesterase inhibitors: Insights from 3D-QSAR, docking, and molecular dynamics simulation studies.

Y. Luan, H. Ai, Huijuan Yang, 2022, Journal of molecular graphics & modelling.

γ-Graphyne nanotubes as defect-free catalysts of the oxygen reduction reaction: a DFT investigation.

Yuan Yuan, J. Lee, H. Ai, 2020, Physical chemistry chemical physics : PCCP.

Isothermal Titration Calorimetry and Theoretical Studies on Host-guest Interaction of Ibuprofen with α-, β- and γ-Cyclodextrin

Sheng-Kai Xing, Qian Zhang, Dezhi Sun, 2009 .

Intramolecular proton transfer induced by divalent alkali earth metal cation in the gas state

Yuxiang Bu, Ping Li, H. Ai, 2003 .

Theoretical Determinations of Ionization Potential and Electron Affinity of Glycinamide Using Density Functional Theory

Yuxiang Bu, Ping Li, Yuxiang Bu, 2004 .

Toxicity Mechanism of Aβ42 Oligomer in the Binding between the GABABR1a sushi1 Domain and Amyloid Precursor Protein 9mer: A Mechanism like Substitution Reaction.

Sajjad Ahmad, H. Ai, Huijuan Yang, 2022, ACS chemical neuroscience.

Micro Galvanic Cell To Generate PtO and Extend the Triple-Phase Boundary during Self-Assembly of Pt/C and Nafion for Catalyst Layers of PEMFC.

Changpeng Liu, Shuhua Ma, Yankai Li, 2017, ACS applied materials & interfaces.

Glycine-Zn+/Zn2+ and their hydrates: On the number of water molecules necessary to stabilize the switterionic glycine-Zn+/Zn2+ over the nonzwitterionic ones

Keli Han, Yuxiang Bu, H. Ai, 2003 .

THEORETICAL STUDY ON THE INTERACTION SCHEMES OF β-CYCLODEXTRIN WITH ACETOVANILLONE

Sheng-Kai Xing, Qian Zhang, Dezhi Sun, 2009 .

Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages

H. Ai, Xueying Zhu, Zijiao Chen, 2022, Journal of Molecular Modeling.

Inhibitory Mechanisms of Three Modified Small Molecules on the Misfolding of Cu 2+ ‐Aβ42 Complex in Different pH Conditions: Insights from MD/QM Studies

H. Ai, Jinfei Mei, Wen Xu, 2022, ChemistrySelect.

Synergistic effects of zinc-mannitol alkoxide with calcium/zinc stearates and with β-diketone on thermal stability of rigid poly(vinyl chloride)

Degang Li, Lipeng Zhang, H. Ai, 2015, Journal of Polymer Research.

Hydrates of the most stable gas-phase mono- and di-protonated glycine derivatives: origin of no reservation energy bond in glycine-2H2+.

Yuxiang Bu, H. Ai, 2004, The Journal of chemical physics.

Tautomerization Effect of Histidines on Oligomer Aggregation of β-Amyloid(1-40/42) during the Early Stage: Tautomerism Hypothesis for Misfolding Protein Aggregation.

J. Lee, Hu Shi, H. Ai, 2019, ACS chemical neuroscience.

Time-Dependent Structural Transitions in Ternary Mixture of TTAB/PBSS/TX-100

Taizhong Huang, Dejun Sun, Huanxin Sang, 2014 .

Novel mechanism for nanotube formation from vesicle: A transition induced by the rearrangement of molecular pairs

Dejun Sun, Xiju Wang, H. Ai, 2013 .

Synergism of pentaerythritol-zinc with β-diketone and calcium stearate in poly(vinyl chloride) thermal stability

Degang Li, H. Ai, Xian-jin Yu, 2013 .

catena-Poly[[[bis(1H-benzimidazole-κN3)cobalt(II)]-di-μ-azido] dihydrate]

S. Ng,, Chong Zhang, H. Ai, 2006 .

Two novel phosphorus/potassium-degradation bacteria: Bacillus aerophilus SD-1/Bacillus altitudinis SD-3 and their application in two-stage composting of corncob residue

Liangquan Sheng, Zheng Yang, H. Ai, 2022, Archives of Microbiology.

The regulatory roles of metal ions (M+/2+= Li+, Na+, K+, Be2+, Mg2+, and Ca2+) and water molecules in stabilizing the zwitterionic form of glycine derivatives

Chong Zhang, Yuxiang Bu, Ping Li, 2005 .

A theoretical prediction on the ground‐state complexes bound by metal ions to thymine base isomers

Jingjing Liu, H. Ai, Jinpeng Chen, 2012 .

The binding site dependence of binding energy in both metalated and protonated diglycine and triglycine peptides

Chong Zhang, H. Ai, Jijun Feng, 2007 .

Solvation counteracts coulombic repulsion in the binding of two cations to a model hexapeptide

Chong Zhang, Kwaichow B. Chan, H. Ai, 2011, Journal of Molecular Modeling.

An Original Monomer Sampling from a Ready-Made Aβ42 NMR Fibril Suggests a Turn-β-Strand Synergetic Seeding Mechanism.

Hu Shi, Ping Li, H. Ai, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

Effect of pH on Aβ42 Monomer and Fibril-like Oligomers-Decoding in Silico of the Roles of pK Values of Charged Residues.

H. Ai, Wei Zhao, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Novel Disassembly Mechanisms of Sigmoid Aβ42 Protofibrils by Introduced Neutral and Charged Drug Molecules.

Ping Li, H. Ai, Aqsa Ali, 2019, ACS chemical neuroscience.

Molecular Dynamics Study on the Inhibition Mechanisms of Drugs CQ1-3 for Alzheimer Amyloid-β40 Aggregation Induced by Cu(2.).

H. Ai, Xueying Zhu, Wei Zhao, 2016, ACS chemical neuroscience.

Synergistic ultra-high activity of double B doped graphyne for electrocatalytic nitrogen reduction

Yuan Yuan, J. Lee, Yipin Lv, 2022 .

Molecular mechanisms of direct and indirect interplay between amyloid β42 oligomer and characteristic lipids

H. Ai, Xiaohong Ma, Huijuan Yang, 2022, ChemPhysMater.

Bead-Level Characterization of Early-Stage Amyloid β42 Aggregates: Nuclei and Ionic Concentration Effects.

H. Ai, Wei Zhao, B. Kang, 2017, Chemistry.

A simple general descriptor for rational design of graphyne-based bifunctional electrocatalysts toward hydrogen evolution and oxygen reduction reactions.

Yuan Yuan, J. Lee, H. Ai, 2021, Journal of colloid and interface science.

Geometry and binding properties of different multiple-state glycine–Fe+/Fe2+ complexes

Zhi-da Chen, Yuxiang Bu, Ping Li, 2005 .

Annihilation luminescent Eu-MOF as a near-infrared electrochemiluminescence probe for trace detection of trenbolone

Dan Wu, H. Ju, H. Ai, 2022, Chemical Engineering Journal.

Stability analysis of the neutral noble gas molecules FNgX and their anions FNgX− (Ng = He, Ar, Kr; X = O, S)

Liang Zhang, H. Ai, Wei He, 2009 .

Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect.

Yuxiang Bu, Ping Li, H. Ai, 2004, The Journal of chemical physics.

Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase

Jingjing Liu, Kwaichow B. Chan, H. Ai, 2013, Journal of Molecular Modeling.

Catalysis effects of water molecules and of charge on intramolecular proton transfer of uracil.

De-jie Li, H. Ai, 2009, The journal of physical chemistry. B.

Theoretical study of the interactions of β-cyclodextrin with 2′-hydroxyl-5′-methoxyacetophone and two of its isomers

Sheng-Kai Xing, Qian Zhang, Dezhi Sun, 2009 .

Molecular Simulations of Human and Mouse Aβ1-16 at Different pH Values: Structural Characteristics toward Understanding Cu(2+) -Coordinated Amyloid Beta Spheres.

H. Ai, Xueying Zhu, Qiang Li, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Synergy of sp-N and sp2-N codoping endows graphdiyne with comparable oxygen reduction reaction performance to Pt.

J. Lee, H. Ai, Si Wu, 2019, Nanoscale.

Electronic Enhancement Effect of Copper Modification of Base Pairs on the Conductivity of DNA

Yuxiang Bu, Jilai Li, Haiying Liu, 2011 .

Conformational Study of Glycine Amide Using Density Functional Theory

Ping Li, Hongqi Ai, Ping Li, 2003 .

Structural and Material Properties of Amyloid Aβ40/42 Fibrils.

Thomas J. Paul, Rajeev Prabhakar, Kwaichow B. Chan, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Single-atom vacancy induced changes in electronic and magnetic properties of graphyne

J. Lee, H. Ai, B. Kang, 2017 .

Effects of double-atom vacancies on the electronic properties of graphyne: a DFT investigation.

Yuan Yuan, J. Lee, H. Ai, 2018, Physical chemistry chemical physics : PCCP.

Revealing the importance of nitrogen doping site in enhancing the oxygen reduction reaction on β-graphyne

J. Lee, Hu Shi, H. Ai, 2017 .

Positive effect of strong acidity on the twist of Aβ42 fibrils and the counteraction of Aβ42 N-terminus.

H. Ai, Xueying Zhu, Wei Zhao, 2018, Journal of molecular graphics & modelling.