THEORETICAL AND COMPUTATIONAL CHEMISTRY

Ipolamiide and fulvoipolamiide from Stachytarpheta glabra (Verbenaceae): A structural and spectroscopic characterization

Raman Spectroscopy / Molecular / Crystal structure / X ray diffraction / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Chemical Fragment Spaces for de novo Design

Computational Biology / Drug Design / Chemical Information / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure / De Novo Design

[Chloro(difluoro)acetyl]phosphoramidic acid dichloride ClF 2CC(O)NHP(O)Cl 2, synthesis, vibrational and NMR spectra and theoretical calculations

NMR Spectroscopy / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface / Molecular Structure

Transport properties for systems with deep potential wells: H + O2

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Probing Mass Transfer in Mesoporous Faujasite-Type Zeolite Nanosheet Assemblies

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results

Engineering / Mechanical Engineering / Geochemistry / Condensed Matter Physics / Inorganic Chemistry / Solid State Chemistry / Density-functional theory / Inorganic / Scanning tunneling microscopy / Band Structure / Computer Software / DFT calculation / Mathematical Sciences / Heavy Ions Physics / Structured data / Thin Film / Physical sciences / Magnetic Properties / Magnetic Susceptibility / Domain wall / Electronic properties / Low energy electron diffraction / Electron Density / Electronic Structure / CHEMICAL SCIENCES / Rare Earth Element Mineralization / Energy Production / Curie temperature / X ray diffraction / Single Crystal / Rare Earth / Tight Binding / Model System / Structural Properties / Three Dimensional / Magnetism and Magnetic Materials / Interdisciplinary Engineering / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Structural Chemistry / Ab Initio Calculation / Vibrating Sample Magnetometer / Intermetallic Compound / Zero-field-cooled / Biochemistry and cell biology / Current Mode / Magnetic Anomalies / Spin Polarization / Ion Irradiation / Solid State Chemistry / Density-functional theory / Inorganic / Scanning tunneling microscopy / Band Structure / Computer Software / DFT calculation / Mathematical Sciences / Heavy Ions Physics / Structured data / Thin Film / Physical sciences / Magnetic Properties / Magnetic Susceptibility / Domain wall / Electronic properties / Low energy electron diffraction / Electron Density / Electronic Structure / CHEMICAL SCIENCES / Rare Earth Element Mineralization / Energy Production / Curie temperature / X ray diffraction / Single Crystal / Rare Earth / Tight Binding / Model System / Structural Properties / Three Dimensional / Magnetism and Magnetic Materials / Interdisciplinary Engineering / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Structural Chemistry / Ab Initio Calculation / Vibrating Sample Magnetometer / Intermetallic Compound / Zero-field-cooled / Biochemistry and cell biology / Current Mode / Magnetic Anomalies / Spin Polarization / Ion Irradiation

FAST NATURAL AND MAGNETIC CIRCULAR DICHROISM SPECTROSCOPY

Physical Chemistry / Photochemistry / Circular Dichroism / Artifacts / Spectrophotometry / Magnetics / Magnetic Circular Dichroism / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Magnetics / Magnetic Circular Dichroism / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Quantum dynamics of non-rigid systems comprising two polyatomic fragments

Molecular Physics / Van Der Waals / Quantum Dynamics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Monte Carlo study of quadrupolar Kihara fluids

Molecular Physics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Quantum mechanical approaches to structurally informed design

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Structural studies of bis(o-sulfobenzimidato)praseodymium(III) chloride hexahydrate

Molecular / Mid-Infrared / Thermal Analysis / Rare Earth / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Computer-assisted design for paracetamol masking bitter taste prodrugs

Thermodynamics / Computer Aided Design / Molecular modeling / DFT calculation / Electron Transfer / Drug Design / Proton Transfer / Taste / Enzyme / Hydrogen Bond / Hydrogen Bonding / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Acetaminophen / Computer-assisted instructional design / Reaction Rate / Kinetic Parameter / Drug Design / Proton Transfer / Taste / Enzyme / Hydrogen Bond / Hydrogen Bonding / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Acetaminophen / Computer-assisted instructional design / Reaction Rate / Kinetic Parameter

Piperidine–CO2–H2O molecular complex

Crystal structure / Hydrogen Bond / X ray diffraction / Room Temperature / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Quantum dynamics of H atom transmission across carbon nanotubes

Carbon Nanotube / Quantum Dynamics / Excited states / Time Dependent / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Ar ··· I 2 : A model system for complex dynamics

Dynamic Simulation / Solid State electronic devices / Van Der Waals / Time Dependent / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface / Complex Dynamics / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Potential Energy Surface / Complex Dynamics

Two novel macroacyclic schiff bases containing bis-N2O2 donor set and their binuclear complexes: synthesis, spectroscopic and magnetic properties

Molecular / Transition-Metal Oxides / Magnetic Properties / Magnetic Susceptibility / Schiff Base / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

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