| 1 |
Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dynamics Method
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期刊论文 |
Shen, Tonghao|Su, Neil Qiang|Wu, Anan|Xu, Xin| |
| 2 |
Counterion Effects on the Denaturing Activity of Guanidinium Cation to Protein
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期刊论文 |
Shao, Qiang|Fan, Yubo|Yang, Lijiang|Gao, Yi Qin| |
| 3 |
How To Prepare a Chiral Grignard Reagent: A Theoretical Proposal
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期刊论文 |
Chen, Zhe-Ning|Fu, Gang|Xu, Xin| |
| 4 |
A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces
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期刊论文 |
Li, Hongping|Fu, Gang|Xu, Xin| |
| 5 |
Fractional charge behaviour and band gap predictions with the XYG3 type of doubly hybrid density functionals
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会议论文 |
徐昕| |
| 6 |
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
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期刊论文 |
Xiang, H. J.|Huang, Bing|Kan, Erjun|Wei, Su-Huai|Gong, X. G.| |
| 7 |
Fractional charge behaviour and band gap predictions with the XYG3 type of doubly hybrid density functionals
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会议论文 |
徐昕| |
| 8 |
多参数相关密度泛函方法计算核磁共振屏蔽常数与化学位移
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会议论文 |
孙萌|吴安安|徐昕| |
| 9 |
Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study
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期刊论文 |
Shao, Qiang|Gao, Yi Qin| |
| 10 |
XYG3 型双杂化密度泛函方法新进展：从能量到能量的解析梯度
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期刊论文 |
苏乃强|徐昕| |
| 11 |
Differences of Cations and Anions: Their Hydration, Surface Adsorption, and Impact on Water Dynamics
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期刊论文 |
Yang, Lijiang|Fan, Yubo|Gao, Yi Qin| |
| 12 |
Enhanced Sampling Method in Molecular Simulations
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期刊论文 |
Yang Lijiang|Shao Qiang|Gao Yiqin| |
| 13 |
Unified model of ferroelectricity induced by spin order
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期刊论文 |
Xiang, H. J.|Wang, P. S.|Whangbo, M. -H.|Gong, X. G.| |
| 14 |
Single-Molecule Detection Reveals Knot Sliding in TrmD Denaturation
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期刊论文 |
Wang, Peng|Yang, Lijiang|Liu, Pengcheng|Gao, Yi Qin|Zhao, Xin Sheng| |
| 15 |
Metal complexes as templates: syntheses, structures, and luminescent properties of two zinc phosphonocarboxylates with ABW-zeolite topology
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期刊论文 |
Chen, Zhenxia|Yang, Haiyang|Deng, Mingli|Ling, Yun|Weng, Linhong|Zhou, Yaming| |
| 16 |
Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation
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期刊论文 |
Zhang, Qiang|Zhang, Ruiting|Zhao, Ying|Li, HuanHuan|Gao, Yi Qin|Zhuang, Wei| |
| 17 |
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
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期刊论文 |
Su, Neil Qiang|Xu, Xin| |
| 18 |
Two Novel Zinc(II) Metal-Organic Frameworks Based on Triazole-Carboxylate Shared Paddle-Wheel Units: Synthesis, Structure, and Gas Adsorption
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期刊论文 |
Ling, Yun|Chen, Zhenxia|Zheng, Hua|Zhou, Yaming|Weng, Linhong|Zhao, Dongyuan| |
| 19 |
新一代密度泛函方法XYG3
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期刊论文 |
张颖|徐昕| |
| 20 |
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions
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期刊论文 |
Liu, Cheng-Wen|Wang, Feng|Yang, Lijiang|Li, Xin-Zheng|Zheng, Wei-Jun|Gao, Yi Qin| |
| 21 |
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment
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期刊论文 |
Su, Neil Qiang|Zhang, Igor Ying|Xu, Xin| |
| 22 |
Solvothermal in situ synthesis of cyanide-containing ternary silver(I) coordination polymers and their phosphorescent properties
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期刊论文 |
Ling, Yun|Zhai, Fu-Peng|Deng, Ming-Li|Wu, Dong|Chen, Zhen-Xia|Liu, Xiao-Feng|Zhou, Ya-Ming|Weng, Lin-Hong| |
| 23 |
Proton-Induced Dysfunction Mechanism of Cathodes in an Aqueous Lithium Ion Battery
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期刊论文 |
Shu, Qiang|Chen, Long|Xia, Yongyao|Gong, Xingao|Gu, Xiao| |
| 24 |
Direct Observation of the Uptake of Outer Membrane Proteins by the Periplasmic Chaperone Skp
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期刊论文 |
Lyu, Zhi-Xin|Shao, Qiang|Gao, Yi Qin|Zhao, Xin Sheng| |
| 25 |
新一代密度泛函方法XYG3
|
会议论文 |
徐昕| |
| 26 |
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
|
期刊论文 |
Zhang, Igor Ying|Xu, Xin|Jung, Yousung|Goddard, William A., III| |
| 27 |
A Simple Theory for the Hofmeister Series
|
期刊论文 |
Xie, Wen Jun|Gao, Yi Qin| |
| 28 |
How well can we do computational heterogeneous catalysis? A caveat
|
会议论文 |
Xu, Xin| |
| 29 |
A New-Generation Density Functional -- Towards Chemical Accuracy for Chemistry of Main Group Elements, <b>SpringerBriefs in Molecular Science</b>
|
专著 |
Igor Ying Zhang|Xin Xu| |
| 30 |
Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis
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期刊论文 |
Zhang, Igor Ying|Xu, Xin| |
| 31 |
Prediction of a multiferroic state with large electric polarization in tensile-strained TbMnO3
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期刊论文 |
Hou, Y. S.|Yang, J. H.|Gong, X. G.|Xiang, H. J.| |
| 32 |
新一代密度泛函方法XYG3
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期刊论文 |
张颖|徐昕| |
| 33 |
Enhancing CO2 adsorption of a Zn-phosphonocarboxylate framework by pore space partitions
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期刊论文 |
Ling, Yun|Deng, Mingli|Chen, Zhenxia|Xia, Bing|Liu, Xiaofeng|Yang, Yongtai|Zhou, Yaming|Weng, Linhong| |
| 34 |
DCMB that Combines Divide-and-Conquer and Mixed-Basis Set Methods for Accurate Geometry Optimizations, Total Energies, and Vibrational Frequencies of Large Molecules
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期刊论文 |
Wu, Anan|Xu, Xin| |
| 35 |
Crystal transformation synthesis of a highly stable phosphonate MOF for selective adsorption of CO2
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期刊论文 |
Zhai, Fupeng|Zheng, Qingshu|Chen, Zhenxia|Ling, Yun|Liu, Xiaofeng|Weng, Linhong|Zhou, Yaming| |
| 36 |
How well can we do computational heterogeneous catalysis ? - A Caveat !
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会议论文 |
徐昕| |
| 37 |
Computer Simulation Studies of Aβ37–42 Aggregation Thermodynamics and Kinetics in Water and Salt Solution
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期刊论文 |
Yang, Y. Isaac, Gao, Yi Qin| |
| 38 |
A flexible porous metal-azolate framework constructed by [Cu-3(mu(3)-OH)(mu(2)-O)(triazolate)(2)](+) building blocks: synthesis, reversible structural transformation and related magnetic properties
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期刊论文 |
Xia, Bing|Chen, Zhenxia|Zheng, Qingshu|Zheng, Hua|Deng, Mingli|Ling, Yun|Weng, Linhong|Zhou, Yaming| |
| 39 |
Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer
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期刊论文 |
Zhou, Yu-wei|Zhang, Igor Ying|Wu, Jian-ming|Wu, An-an|Xu, Xin| |
| 40 |
Development of New Density Functionals: Towards Accurate Descriptions of Potential Energy Surfaces
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会议论文 |
徐昕| |
| 41 |
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional
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期刊论文 |
Zhang, Igor Ying|Xu, Xin| |
| 42 |
Magnetic properties and energy-mapping analysis
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期刊论文 |
Xiang, Hongjun|Lee, Changhoon|Koo, Hyun-Joo|Gong, Xingao|Whangbo, Myung-Hwan| |
| 43 |
XO: An extended ONIOM method for accurate and efficient modeling of large systems
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期刊论文 |
Guo, Wenping|Wu, Anan|Zhang, Igor Ying|Xu, Xin| |
| 44 |
Oxidation Mechanism of Si(111)-7 x 7 by Water: A Theoretical Study
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期刊论文 |
Wang, Xinlan|Duan, Sai|Xu, Xin| |
| 45 |
Origin of the superior conductivity of perovskite Ba(Sr)SnO3
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期刊论文 |
Liu, Heng-Rui|Yang, Ji-Hui|Xiang, H. J.|Gong, X. G.|Wei, Su-Huai| |
| 46 |
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors
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期刊论文 |
Rao, Li|Zhang, Igor Ying|Guo, Wenping|Feng, Li|Meggers, Eric|Xu, Xin| |
| 47 |
Adsorption of water molecules on sodium chloride trimer
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期刊论文 |
Liu, Cheng-Wen|Hou, Gao-Lei|Zheng, Wei-Jun|Gao, Yi Qin| |
| 48 |
Simple Theory for Salt Effects on the Solubility of Amide
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期刊论文 |
Gao, Yi Qin| |
| 49 |
Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals
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期刊论文 |
Neil Qiang Su|Xin Xu| |
| 50 |
Fractional charge behaviour and band gap predictions with the XYG3 type of doubly hybrid density functionals
|
会议论文 |
徐昕| |
| 51 |
Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit
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期刊论文 |
Sun, Meng|Zhang, Igor Ying|Wu, Anan|Xu, Xin| |
| 52 |
Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles
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期刊论文 |
Duan, Sai|Ji, Yong-Fei|Fang, Ping-Ping|Chen, Yan-Xia|Xu, Xin|Luo, Yi|Tian, Zhong-Qun| |
| 53 |
Thermal effects on electronic properties of CO/Pt(111) in water
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期刊论文 |
Duan, Sai|Xu, Xin|Luo, Yi|Hermansson, Kersti|Tian, Zhong-Qun| |
| 54 |
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0
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期刊论文 |
Su, Neil Qiang|Adamo, Carlo|Xu, Xin| |
| 55 |
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
|
期刊论文 |
Zhang, Igor Ying|Xu, Xin| |
| 56 |
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment
|
期刊论文 |
Su, Neil Qiang|Zhang, Igor Ying|Xu, Xin| |
| 57 |
Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit
|
期刊论文 |
Sun, Meng|Zhang, Igor Ying|Wu, Anan|Xu, Xin| |
| 58 |
Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se4 Alloys as Photovoltaic Materials: Structural and Electronic Properties
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期刊论文 |
Qiang Shu|Ji-Hui Yang|Shiyou Chen|Bing Huang|Hongjun Xiang|Xin-Gao Gong|Su-Huai Wei| |
| 59 |
Theoretical studies on Grignard reagent formation: radical mechanism versus non-radical mechanism
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期刊论文 |
Chen, Zhe-Ning|Fu, Gang|Xu, Xin| |
| 60 |
Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations
|
期刊论文 |
Li, Ren-zhong|Liu, Cheng-Wen|Gao, Yi Qin|Jiang, Hong|Xu, Hong-Guang|Zheng, Wei-Jun| |
| 61 |
Oxidation Mechanism of Si(111)-7 x 7 by Water: A Theoretical Study
|
期刊论文 |
Wang, Xinlan|Duan, Sai|Xu, Xin| |
| 62 |
Synthesis of Isoreticular Zinc(II)-Phosphonocarboxylate Frameworks and Their Application in the Friedel-Crafts Benzylation Reaction
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期刊论文 |
Deng, Mingli|Ling, Yun|Xia, Bing|Chen, Zhenxia|Zhou, Yaming|Liu, Xiaofeng|Yue, Bin|He, Heyong| |
| 63 |
Novel Iso-Reticular Zn(II) Metal-Organic Frameworks constructed by Trinuclear-Triangular and Paddle-Wheel Units: Synthesis, Structure and Gas Adsorption
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期刊论文 |
Ling, Yun|Yang, Feilong|Deng, Mingli|Chen, Zhenxia|Liu, Xiaofeng|Weng, Linhong|Zhou, Yaming| |
| 64 |
Simple Theoretical Model for Ion Cooperativity in Aqueous Solutions of Simple Inorganic Salts and Its Effect on Water Surface Tension
|
期刊论文 |
Gao, Yi Qin| |
| 65 |
NO adsorption and transformation on the BaO surfaces from density functional theory calculations
|
期刊论文 |
Nai Xia Lu|Jing-Cong Tao|Xin Xu| |
| 66 |
Formation of acrylates from ethylene and CO<sub>2</sub> on Ni complexes: A mechanistic viewpoint from a hybrid DFT approach
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期刊论文 |
Wenping Guo|Carine Michel|Renate Schwiedernoch|Raphael Wischert|Xin Xu|Philippe Sautet| |
| 67 |
Self-stopping effects of lithium penetration into silicon nanowires
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期刊论文 |
Lang, Li|Dong, Chuanding|Chen, Guohong|Yang, Jihui|Gu, Xiao|Xiang, Hongjun|Wu, Ruqian|Gong, Xingao| |
| 68 |
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods
|
期刊论文 |
Su N.Q.|Zhang I.Y.|Wu J.|Xu X.| |
| 69 |
Microscopic Origin of the Deviation from Stokes–Einstein Behavior Observed in Dynamics of the KSCN Aqueous Solutions: A MD Simulation Study
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期刊论文 |
Zhang, Qiang|Xie, Wenjun|Bian, HongTao|Gao, Yi Qin|Zheng, Junrong|Zhuang, Wei| |
| 70 |
Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient photoelectrochemical water splitting
|
期刊论文 |
Liu, Heng-Rui|Yang, Ji-Hui|Zhang, Yue-Yu|Chen, Shiyou|Walsh, Aron|Xiang, Hongjun|Gong, Xingao|Wei, Su-Huai| |
| 71 |
Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemicals
|
期刊论文 |
Liu, Gang|Wu, Jianming|Zhang, Igor Ying|Chen, Zhe-Ning|Li, Yong-Wang|Xu, Xin| |
| 72 |
精确预测核磁共振屏蔽常数与化学位移
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会议论文 |
孙萌|吴安安|徐昕| |
| 73 |
Self-Assembled Water Molecules as a Functional Valve for a High-Pressure Nanocontainer
|
期刊论文 |
Chen, H. Y.|Sun, D. Y.|Gong, X. G.|Liu, Zhi-Feng| |
| 74 |
Inhibitory Mechanism of Caspase-6 Phosphorylation Revealed by Crystal Structures, Molecular Dynamics Simulations, and Biochemical Assays
|
期刊论文 |
Cao, Qin|Wang, Xiao-Jun|Liu, Cheng-Wen|Liu, Dai-Fei|Li, Lan-Fen|Gao, Yi-Qin|Su, Xiao-Dong| |
| 75 |
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals
|
期刊论文 |
Su, Neil Qiang|Yang, Weitao|Mori-Sanchez, Paula|Xu, Xin| |
| 76 |
A zinc(II) metal-organic framework based on triazole and dicarboxylate ligands for selective adsorption of hexane isomers
|
期刊论文 |
Ling, Yun|Chen, Zhen-Xia|Zhai, Fu-Peng|Zhou, Ya-Ming|Weng, Lin-Hong|Zhao, Dong-Yuan| |
| 77 |
Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0
|
期刊论文 |
Zhang, Igor Ying|Su, Neil Qiang|Bremond, Eric A. G.|Adamo, Carlo|Xu, Xin| |
| 78 |
From protein denaturant to protectant: Comparative molecular dynamics study of alcohol/protein interactions
|
期刊论文 |
Shao, Qiang|Fan, Yubo|Yang, Lijiang|Gao, Yi Qin| |
| 79 |
RRS-PBC: a molecular approach for periodic systems
|
期刊论文 |
Zhang, Igor Ying|Jiang Jun|Gao Bin|Xu Xin|Luo Yi| |
| 80 |
Robustness in protein folding as revealed by molecular dynamics simulations
|
期刊论文 |
Shao, Qiang|Zhu, Weiliang|Gao, Yi Qin| |
