Home
|
Learning Center
|
中文版
Publications
站内成果搜索:
搜索
Ab Initio Identification of Novel Regulatory Elements in the Genome of Trypanosoma brucei by Bayesian Inference on Sequence Segmentation
Ab Initio Study of Alkylation of Guanine-Cytosine Base Pair by Sulfur and Nitrogen Mustards
Ab Initio Quantum Chemistry for Protein Structures
Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design
Ab Initio Kinetic Modeling of Living Anionic and Zwitterionic Chain Polymerization Mechanisms
Ab Interno Gel Implant for the Treatment of Glaucoma Patients With or Without Prior Glaucoma Surgery: 1-Year Results
Ab Initio calculation of molecular, thermodynamic, and kinetic parameters of CF, CF2, CF3, and C2F5 radicals and CF4, CF3I, C2F4, and C2F6 molecules in gas
Ab Initio Study of the Adsorption of NO on the Rh-6(+) Cluster
Ab Initio Study of Transition Levels for Intrinsic Defects in Silicon Nitride
Ab Initio Transition State Searching in Complex Systems: Fatty Acid Decarboxylation in Minerals
Ab Initio Study of Structure and Interconversion of Native Cellulose Phases
Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide
Ab Inito Modeling of Ethylbenzene Dehydrogenase Reaction Mechanism
Ab Initio Periodic Study of the Conformational Behavior of Glycine Helical Homopeptides
Ab Initio Quantum-Mechanical Prediction of the IR and Raman Spectra of Ca3Cr2Si3O12 Uvarovite Garnet
Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines
Ab Initio Investigation of Spectroscopic Parameters for CrX63-: The Unexpected Role of Bond Length Variation Size Really Matters
Ab Initio Study of the Anomalous Solvatochromic Behavior of Large Betaines
Ab Initio Calculations of Surface Electronic States in Indium Oxide
Ab Initio Molecular Orbital Study on Acceleration Mechanism of Silane Plasma Chemical Vapor Deposition by Diborane
Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4
Ab Initio Calculations and Raman and SERS Spectral Analyses of Amphetamine Species
Ab Initio Studies of Fluorine Passivation on the Electronic Structure of the NV- Defect in Nanodiamond
Ab Initio Structural and Vibrational Investigation of Sulfuric Acid Monohydrate
Ab Initio Studies of Al and Ga Adsorption on 4H-SiC{0001} Surfaces
Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen
Ab Initio Studies of Ag-S Bond Formation during the Adsorption of L-Cysteine on Ag(111)
Ab Initio Path Integral Simulation of AgOH(H2O)
Ab Initio Study of the Lowest-Lying Electronic States of LuCl Molecules
Ab Initio Studies of the Structural, Electronic, and Optical Properties of K2SiF6 Single Crystals at Ambient and Elevated Hydrostatic Pressure
Ab Initio Study of Electronic Structure and Magnetic Properties of Gd(Ni1-xFex)(3) Alloys
Ab Initio Molecular Dynamics Approach to Tunneling Splitting in Polyatomic Molecules
Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First (2)A %26apos;%26apos; Electronic State of NO2
Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO-Ne and NO-Ar van der Waals Complexes
Ab Initio Correlated All Electron Dirac-Fock Calculations for Eka-Francium Fluoride (E119F)
Ab Initio Nuclear Structure Theory with Chiral NN+3N Interactions
Ab Initio Force Fields for Imidazolium-Based Ionic Liquids
Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces
Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases
Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability
Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface
Ab Initio Study of Structural Features and H-Bonding in Alkylammonium-Based Protic Ionic Liquids
Ab Initio evaluation of electron transport properties of Pt, Rh, Ir, and Pd nanowires for advanced interconnect applications
Ab Initio Spectroscopic Characterization of Borane, BH, in Its X-1 Sigma(+) Electronic State
Ab Initio Theory of the Gilbert Damping in Random Ferromagnetic Alloys
Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg2CO3(OH)(2)
Ab Initio Simulation of the Acid Sites at the External Surface of Zeolite Beta
Ab Initio Path Integral Simulations for the Fluoride Ion-Water Clusters: Competitive Nuclear Quantum Effect Between F--Water and Water-Water Hydrogen Bonds
Ab Initio Potential Energy Curves for the Ground and Low Lying Excited States of NH- and the Effect of 2 Sigma(+/-) States on A-Doubling of the Ground State X-2 pi
Ab Initio Molecular Dynamics of Na+ and Mg2+ Countercations at the Backbone of RNA in Water Solution
Ab Initio Treatment of Disorder Effects in Amorphous Organic Materials: Toward Parameter Free Materials Simulation
Ab Initio Potential Energy Curves for the Ground and Low-Lying Excited States of OH and OH- and a Study of Rotational Fine Structure in Photodetachment
Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pK(a) Values from Metadynamics Sampling
Ab Initio Computation of Energy Deposition During Electron Ionization of Molecules
Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand pi-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes
Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water
Ab Initio Study on Electronic Sorting of Single-Wall Carbon Nanotubes Using Sodium Dodecyl Sulfate
Ab Initio Study of Hydrogen Storage in Water Clathrates
Ab Initio Assessment of the Structural and Optoelectronic Properties of Organic-ZnO Nanoclusters
Ab Initio Studies of Structure, Electronic Properties, and Relative Stability of SnO2 Nanoparticles as a Function of Stoichiometry, Temperature, and Oxygen Partial Pressure
Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses
Ab Initio Investigation of 2,2 '-Bis(4-trifluoromethylphenyl)5,5 '-Bithiazole for the Design of Efficient Organic Field-Effect Transistors
Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys
Ab Initio Studies of Segregation, Ordering, and Magnetic Behavior in (Fe-Pt)(n), n=55 and 147: Design of Fe75Pt72 Nanoparticle
Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite
Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes
Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications
Ab Initio Potential Energy Surface and Vibration-Rotation Energy Levels of Beryllium Monohydroxide
Ab Initio Study of the Polarization, Electronic, Magnetic, and Optical Properties of Perovskite SrMO3 (M = Fe, Mn) Crystals and Thin Films Containing Magnetic Ions
Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)
Ab Initio Thermodynamic Characteristics of the Formation of Oxygen Vacancies, and Boron, Carbon, and Nitrogen Impurity Centers in Anatase
Ab Initio Study of the Atomic Level Structure of the Rutile TiO2(110) -Titanium Nitride (TiN) Interface
Ab Initio Study of Iodine-Doped Carbon Nanotube Conductors
Ab Initio Prediction of Mechanical and Electronic Properties of Ultrahigh Temperature High-Entropy Ceramics (Hf0.2Zr0.2Ta0.2M0.2Ti0.2)B-2 (M=Nb, Mo, Cr)
Ab Initio Calculations of Transport Properties of Vanadium Oxides
Ab Initio Magneto-Optical Spectrum of Group-IV Vacancy Color Centers in Diamond
Ab Initio Study of Half-Heusler Compounds MnVZ (Z = P, As, Sb)
Ab Initio Metadynamics Study of the VO2+/VO2+ Redox Reaction Mechanism at the Graphite Edge/Water Interface
Ab Initio Study of the Structural, Magnetic, Electronic, and Thermodynamic Properties of Pd(2)MnZ (Z = Ga, Ge, As) Heusler Alloys
Ab Initio Study Predicts That Enigmatic Isonitrosyl Fluoride Should Be Stable at Low Temperatures yet Unnoticeable Due to Its Photoreactivity
Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO(3) (A = Eu, M = Ga, In) Perovskites
Ab Initio Theory of the Equation of State for Compressed Rare Gas Crystals