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A density functional theory study on the interaction between UO22+ and the carbamoylphosphoramidic acid ligand for uranium extraction from seawater 期刊论文
NUCLEAR SCIENCE AND TECHNIQUES, 2018, 卷号: 29, 期号: 6, 页码: -
Authors:  Guo, XJ;  Li, C;  Hu, JT;  Ma, HJ;  Qian, HL
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Ab-initio Pseudopotentials  Sequestering Uranium  Dft Investigations  Parameter Sets  Uranyl-ion  Energy  Complexes  Actinides  Potentials  Solvation  
Sharing of Na+ by Three -COO- Groups at Deprotonated Carboxyl-Terminated Self-Assembled Monolayer-Charged Aqueous Interface 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 16, 页码: 9111-9116
Authors:  Liu, X;  Huang, G;  Hu, KK;  Sheng, N;  Tian, CS;  Shen, YR;  Wen, YC;  Shi, GS;  Fang, HP
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Sum-frequency Generation  Space Gaussian Pseudopotentials  Molecular-dynamics Simulation  X-ray-absorption  Hofmeister Series  Water Orientation  Spectroscopy  Ion  Potentials  Binding  
Au3(μ3-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs 期刊论文
NANOSCALE, 2017, 卷号: 9, 期号: 26, 页码: 8990-8996
Authors:  Xu, WW;  Zeng, XC;  Gao, Y
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Crystal-structure  Theoretical-analysis  Structure Evolution  Complexes  Pseudopotentials  Transformation  Nanomolecules  Luminescence  Nanoclusters  Fullerene  
Ti12Xe: A twelve-coordinated Xe-containing molecule 期刊论文
PHYSICS LETTERS A, 2017, 卷号: 381, 期号: 29, 页码: 2363-2366
Authors:  Miao, JJ;  Xu, WW;  Zhu, BE;  Gao, Y
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Highest Coordination-number  Generalized Gradient Approximation  Transition-elements  Xenon  Pseudopotentials  Chemistry  Noble  Gas  Exchange  Thermochemistry  
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 7, 页码: 3236-3249
Authors:  Xiong, XG;  Yanai, T
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Electronic-structure Calculations  Quantum-chemistry  Basis-sets  Paw Code  Pseudopotentials  Performance  Potentials  Formalism  Solids  Scheme  
Effect of carbon ion irradiation on Ag diffusion in SiC 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2016, 卷号: 471, 期号: -, 页码: 220—232
Authors:  Leng, B;  Ko, H;  Gerczak, TJ;  Deng, J;  Giordani, AJ;  Hunter, JL;  Morgan, D;  Szlufarska, I;  Sridharan, K;  Sridharan, K (reprint author), Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA.;  Szlufarska, I (reprint author), Univ Wisconsin, Mat Sci & Engn Dept, Madison, WI 53706 USA.
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Radiation-enhanced Diffusion  Cubic Silicon-carbide  Amorphous Metallic Alloys  Total-energy Calculations  Grain-boundary Diffusion  Triso Coated Particles  Augmented-wave Method  Fuel-particles  Molecular-dynamics  Ultrasoft Pseudopotentials  
DFT investigations of uranium complexation with amidoxime-, carboxyl- and mixed amidoxime/carboxyl-based host architectures for sequestering uranium from seawater 期刊论文
INORGANICA CHIMICA ACTA, 2016, 卷号: 441, 期号: -, 页码: 117—125
Authors:  Guo, XJ;  Xiong, XG;  Li, C;  Gong, HF;  Huai, P;  Hu, JT;  Jin, C;  Huang, LL;  Wu, GZ;  Guo, XJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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Ab-initio Pseudopotentials  Sea-water  Methacrylic-acid  Parameter Sets  Uranyl-ion  Density  Recovery  Extraction  Acrylonitrile  Coordination  
First-principle investigation of the structure and vibrational spectra of the local structures in LiF-BeF2 Molten Salts 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 213, 期号: -, 页码: 17—22
Authors:  Dai, JX;  Han, H;  Li, QN;  Huai, P;  Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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Initio Molecular-dynamics  Space Gaussian Pseudopotentials  Infrared-spectrum  Liquid Water  Protonated Peptides  Raman-spectra  Spectroscopy  Simulations  Density  Mixtures  
High stability of the He atom confined in a U@C-60 fullerene 期刊论文
RSC ADVANCES, 2016, 卷号: 6, 期号: 35, 页码: 29288—29293
Authors:  Lei, YY;  Wang, B;  Gao, Y;  Jiang, WR;  Xu, DX;  Zhang, W;  Wang, ZG;  Wang, ZG (reprint author), Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China.;  Wang, ZG (reprint author), Jilin Univ, Jilin Prov Key Lab Appl Atom & Mol Spect, Changchun 130012, Peoples R China.;  Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.;  Wang, ZG (reprint author), Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China.
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Order Regular Approximation  Density-functional Theory  Endohedral Metallofullerenes  Electronic-structure  Basis-sets  32-electron Principle  Molecules  Chemistry  Energy  Pseudopotentials  
Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations 期刊论文
MOLECULAR PHYSICS, 2015, 卷号: 113, 期号: 11, 页码: 1327—1336
Authors:  Guo, XJ;  Wang, YX;  Li, C;  Huai, P;  Wu, GZ
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Sea-water  Polymeric Adsorbent  Parameter Sets  Packed-bed  Uranium  Seawater  Adsorption  Pseudopotentials  Extraction  Recovery