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Ab Initio Predicted Alloying Effects on the Elastic Properties of AlxHf1-xNbTaTiZr High Entropy Alloys
Ab Initio Investigation of the Abstraction Reactions by H and D from Tetramethylsilane and Its Deuterated Substitutions
Ab Initio Study of the Reaction of Ozone with Bromide Ion
Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3 center dot 1.5H(2)O
Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al)
Ab Initio Study of the Structural, Electronic, Magnetic, and Hyperfine Properties of GaxFe4-xN (0.00 <= x <= 1.00) Nitrides
Ab INITIO STUDY OF POINT-LIKE DEFECTS INFLUENCE ON CHARGE TRANSPORT IN AlN NANOWIRES
Ab Initio Calculations of Thermochemical Properties of Methanol Clusters
Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2 Surface
Ab Initio Molecular Dynamics of Protonated Water Clusters by Integrated Multicenter Molecular-Orbital Method
Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule
Ab Initio Computation Based Design of Three-Dimensional Structures of Carbon Allotropes
Ab Initio Study of the Decomposition of 2,5-Dimethylfuran
Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions
Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions
Ab Initio Structural Modeling of and Experimental Validation for Chlamydia trachomatis Protein CT296 Reveal Structural Similarity to Fe(II) 2-Oxoglutarate-Dependent Enzymes
Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells
Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens
Ab Initio Investigation of the Fragmentation of 5,5-Diamino-Substituted 1,4,2-Oxathiazoles
Ab Initio Study of the Mechanism of Forming a Spiro-Ge-heterocyclic Ring Compound Involving Si from Me2Si=Ge: and Formaldehyde
Ab Initio Study of the Size-Dependent Effect on the Covalent Functionalization of Single Walled Carbon Nanotubes with Hydroxyl, Amine and Carboxyl Groups
Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization
Ab Initio and Semiempirical Computational Studies on 1-{(2E)-2-[(Aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobuty l)ethyl}-pyrrolidine-2,5-dione
Ab Initio Investigation of the Hydration of Deprotonated Amino Acids
Ab Initio Nonadiabatic Molecular Dynamics of Wet-Electrons on the TiO2 Surface
Ab Initio Dynamics of Cellulose Pyrolysis: Nascent Decomposition Pathways at 327 and 600 degrees C
Ab Initio Study of CO2 Capture Mechanisms in Aqueous Monoethanolamine: Reaction Pathways for the Direct Interconversion of Carbamate and Bicarbonate
Ab Initio Study on the Interaction of CO2 to the Acetate
Ab Initio Modeling of Noncontact Atomic Force Microscopy Imaging of Benzene on Cu(110) Surface
Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces
Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks
Ab Initio Modeling of alpha-GeTe(111) Surfaces
Ab Initio Study of Lithiathion of the Si-4(-) Cluster
Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO+H-2 -> H2O+H and Isotopologues
Ab Initio Study of Ternary Complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: Diminutive Cooperative Effects on Structures, Binding Energies, and Spin-Spin Coupling Constants Across Hydrogen Bonds
Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery
Ab Initio Study of Excitation Energy Transfer between Quantum Dots and Dye Molecules
Ab Initio Description of Disordered Sr1-xKxFe2As2 Using the Coherent Potential Approximation
Ab Initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-Based Superconductors
Ab Initio Study of Stability and Site-Specific Oxygen Adsorption Energies of Pt Nanoparticles
Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices
Ab Initio Study of the Electron Transfer in an Ionized Stacked Complex of Guanines
Ab Initio Study of Hydrogen Adsorption in MOF-5
Ab Initio Study on Pressure-Induced Phase Transition in LaCu3Fe4O12
Ab Initio Study of Electron Transport Properties in Single Wall Carbon Nanotubes Connected with Different Metallic Electrodes
Ab Initio Study of Reaction Pathways Related to Initial Steps of Thermal Decomposition of the Layered Double Hydroxide Compounds
Ab Initio Probing of the Magnetic and Electronic Properties of ThCr2Si2-Like Charge-Balanced KFeAgTe2
Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs
Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion
Ab Initio Search for Novel Bipolar Magnetic Semiconductors: Layered YZnAsO Doped with Fe and Mn
Ab Initio Studies of Triplet-State Properties for Organic Semiconductor Molecules
Ab Initio Study of Magnesium and Magnesium Hydride Nanoclusters and Nanocrystals: Examining Optimal Structures and Compositions for Efficient Hydrogen Storage
Ab Initio Based Double-Sheeted DMBE Potential Energy Surface for N-3((2)A '') and Exploratory Dynamics Calculations
Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers
Ab Initio Calculation of Elastic and Electromechanical Constants of Langasite Family Crystals
Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study
Ab Initio Theory of the Scattering-Independent Anomalous Hall Effect
Ab Initio Investigation of the Elliott-Yafet Electron-Phonon Mechanism in Laser-Induced Ultrafast Demagnetization
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
Ab Initio Study of Phosphorus Donors Acting as Quantum Bits in Silicon Nanowires
Ab Initio Assignments of FIR, MIR, and Raman Bands of Bulk Ba Species Relevant in NOx Storage-Reduction
Ab Initio Study of the Ferromagnetic Response, Local Structure, and Hyperfine Properties of Fe-Doped SnO2
Ab Initio, DFT and Semi-Empirical Studies on Interactions of Phosphoryl, Carbonyl, Imino and Thiocarbonyl Ligands with the Li+ Cation: Affinity and Associated Parameters
Ab Initio Studies of Hydrogen Defects in CdTe
Ab Initio Molecular Orbital Study on the Excited States of [2.2]-, [3.3]-, and Siloxane-Bridged Paracyclophanes
Ab Initio Study of Thin Oxide-Metal Over layers as an Inverse Catalytic System for Dioxygen Reduction and Enhanced CO Tolerance
Ab Initio Calculation of the Adhesion and Ideal Shear Strength of Planar Diamond Interfaces with Different Atomic Structure and Hydrogen Coverage
Ab Initio Study of Hydroxyl Torsional Barriers and Molecular Properties of Mono- and Di-iodotyrosine
Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF-MD) of Bi3+ in Water
Ab Initio Study of the Edge States of Graphene Nanoribbons in the Presence of Electrodes
Ab Initio Study of the Interaction of Dimethyl Methylphosphonate with Rutile (110) and Anatase (101) TiO2 Surfaces
Ab Initio Study of the High-Temperature Phase Transition in Crystalline GeO2
Ab Initio Studies of the Unreconstructed Polar CdTe (111) Surface
Ab Initio Study of Water Related Defects in Cr2O3 and the Consequences for the Stability of Passive Films of Stainless Steels
Ab Initio Study of Hydrogen Interaction with Defective BC2N Nanotubes
Ab Initio Calculation of the Zn Isotope Effect in Phosphates, Citrates, and Malates and Applications to Plants and Soil
Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States
Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates
Ab Initio Study of Neutral and Charged Copper Bromide (CuBr)(n)((+)) Clusters (n=1-6)
Ab Initio Modeling of Donor-Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene-Tetracyanoquinodimethane
Ab Initio Density Functional Calculations of Adsorption of Transition Metal Atoms on theta-Al2O3(010) Surface