相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Oxidative Dehydrogenation of Propane over a VO2-Exchanged MCM-22 Zeolite: A DFT Study
Sippakorn Wannakao et al.
CHEMPHYSCHEM (2010)
Adsorption and Tautomerization Reaction of Acetone on Acidic Zeolites: The Confinement Effect in Different Types of Zeolites
Bundet Boekfa et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Functional Nucleic Acid Sensors
Juewen Liu et al.
CHEMICAL REVIEWS (2009)
Mechanistic Investigation on 1,5-to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic β Zeolite: ONIOM Study with an M06-L Functional
Chawanwit Kumsapaya et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study
T. Maihom et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Ionic-Complementary Peptide Matrix for Enzyme Immobilization and Biomolecular Sensing
Hong Yang et al.
LANGMUIR (2009)
Effects of the Zeolite Framework on the Adsorptions and Hydrogen-Exchange Reactions of Unsaturated Aliphatic, Aromatic, and Heterocyclic Compounds in ZSM-5 Zeolite: A Combination of Perturbation Theory (MP2) and a Newly Developed Density Functional Theory (M06-2X) in ONIOM Scheme
Bundet Boekfa et al.
LANGMUIR (2009)
How do bacterial cells ensure that metalloproteins get the correct metal?
Kevin J. Waldron et al.
NATURE REVIEWS MICROBIOLOGY (2009)
Self-Assembling Sequence-Adaptive Peptide Nucleic Acids
Yasuyuki Ura et al.
SCIENCE (2009)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Interactions of amino acids with H-ZSM-5 zeolite: An embedded ONIOM study
Bundet Boekfa et al.
JOURNAL OF MOLECULAR STRUCTURE (2008)
Theoretical study on structures and reaction mechanisms of ethylene oxide hydration over H-ZSM-5: Ethylene glycol formation
Thana Maihom et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Benchmark data for interactions in zeolite model complexes and their use for assessment and validation of electronic structure methods
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Aluminosilicate surfaces as promoters for peptide bond formation: An assessment of Bernal's hypothesis by ab initio methods
Albert Rimola et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Is the peptide bond formation activated by Cu2+ interactions?: Insights from density functional calculations
A. Rimola et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Phenylalanine and arginine adsorption in zeolites X, Y, and β
John E. Krohn et al.
LANGMUIR (2006)
An ONIOM2 study on pyridine adsorption in the main channels of Li- and Na-MOR
Shuping Yuan et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2006)
Treating dispersion effects in extended systems by hybrid MP2 : DFT calculations - protonation of isobutene in zeolite ferrierite
Christian Tuma et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Amino acid adsorption on zeolite β
JE Krohn et al.
LANGMUIR (2005)
Nature of the metal-support interaction in bifunctional catalytic Pt/H-ZSM-5 zeolite
P Treesukol et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Peptide bond formation activated by the interplay of Lewis and Bronsted catalysts
A Rimola et al.
CHEMICAL PHYSICS LETTERS (2005)
Adsorption and thermal condensation mechanisms of amino acids on oxide supports. 1. Glycine on silica
M Meng et al.
LANGMUIR (2004)
Benzene to phenol oxidation over iron exchanged zeolite ZSM-5
A Waclaw et al.
APPLIED CATALYSIS A-GENERAL (2004)
Theoretical investigation of the selective oxidation of methane to methanol on nanostructured Fe-ZSM-5 by the ONIOM method
P Pantu et al.
CHEMPHYSCHEM (2004)
Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method
S Namuangruk et al.
JOURNAL OF CATALYSIS (2004)
Modeling catalytic effects of clay mineral surfaces on peptide bond formation
AJA Aquino et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Adsorption of ethylene, benzene, and ethylbenzene over faujasite zeolites investigated by the ONIOM method
S Kasuriya et al.
JOURNAL OF CATALYSIS (2003)
Effects of the zeolite framework on the adsorption of ethylene and benzene on alkali-exchanged zeolites: an ONIOM study
K Bobuatong et al.
APPLIED CATALYSIS A-GENERAL (2003)
A novel hierarchical nanozeolite composite as sorbent for protein separation in immobilized metal-ion affinity chromatography
F Xu et al.
ADVANCED MATERIALS (2003)
Adsorption of unsaturated hydrocarbons on zeolites: the effects of the zeolite framework on adsorption properties of ethylene
J Limtrakul et al.
CHEMICAL PHYSICS LETTERS (2001)
An experimental and density functional theory study of the interactions of CH4 with H-ZSM-5
RZ Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Adsorption and separation of amino acids from aqueous solutions on zeolites
S Munsch et al.
CHEMICAL COMMUNICATIONS (2001)
Nanowire nanosensors for highly sensitive and selective detection of biological and chemical species
Y Cui et al.
SCIENCE (2001)
Enzymatic peptide synthesis in organic solvent with different zeolites as immobilization matrixes
GW Xing et al.
TETRAHEDRON (2000)
Nanotube molecular wires as chemical sensors
J Kong et al.
SCIENCE (2000)
分享论文
