THEORETICAL AND COMPUTATIONAL CHEMISTRY

Ribose 2′-Hydroxyl Groups Stabilize RNA Hairpin Structures Containing GCUAA Pentaloop

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Fractal structure in base-catalyzed silica aerogels examined by TEM, SAXS and porosimetry

THEORETICAL AND COMPUTATIONAL CHEMISTRY

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

Thermodynamics / RNA / Nuclear Magnetic Resonance / Magnetic Resonance Spectroscopy / Molecular Dynamics / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant

RNA unrestrained molecular dynamics ensemble improves agreement with experimental NMR data compared to single static structure: a test case

Thermodynamics / RNA / Nuclear Magnetic Resonance / Magnetic Resonance Spectroscopy / Molecular Dynamics / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant / Nmr Structure / Hydrogen Bond / Hydrogen Bonding / Model System / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Data Consistency / MD Simulation / Force Field Analysis / Nuclear Overhauser Effect / Coupling Constant

MAS NMR and FTIR spectra of framework aluminosilicates

Heavy Metal / Aluminosilicate / Infrared / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Ion Exchange / Molecular Structure

Micelles as Containers for Self-Assembled Nanodevices: A Fluorescent Sensor for Lipophilicity

Light Scattering / Fluorescence / Self Assembly / Nanotechnology / Anisotropy / Micelle / Dynamics / Micelles / Ph / Polarisation / Polarization / Lipophilicity / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Anisotropia / Micelle / Dynamics / Micelles / Ph / Polarisation / Polarization / Lipophilicity / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Anisotropia

ESR spectra of low-symmetry high-spin cobalt(II) complexes. 7. Trigonal-bipyramidal pentakis(picoline N-oxide)cobalt(II) perchlorate

Chemical Engineering / Inorganic Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Structural inhomogeneity in glasses from the system Li2O3–Al2O3–SiO2 revealed by IR spectroscopy

Infrared spectroscopy / IR Spectroscopy / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Chemical Composition / Molecular Structure

Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis

Computer Software / Quantitative Structure Activity Relationship / Quinolones / Antimalarials / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Static Electricity / Biochemistry and cell biology / Molecular Conformation / Static Electricity / Biochemistry and cell biology

Strategies to Improve Photostabilities in Ultrasensitive Fluorescence Spectroscopy

Physical Chemistry / Fluorescence Spectroscopy / Kinetics / Photochemistry / Fluorescent Dyes and Reagents / Confocal Microscopy / Single molecule / Fluorescence Correlation Spectroscopy / Antioxidants / Lasers / Light / High Resolution / Theoretical Models / Ascorbic Acid / Time Factors / Single Molecule Detection / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Transit Time / Confocal Microscopy / Single molecule / Fluorescence Correlation Spectroscopy / Antioxidants / Lasers / Light / High Resolution / Theoretical Models / Ascorbic Acid / Time Factors / Single Molecule Detection / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Transit Time

Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis

Computer Software / Quantitative Structure Activity Relationship / Quinolones / Antimalarials / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Static Electricity / Biochemistry and cell biology / Molecular Conformation / Static Electricity / Biochemistry and cell biology

Systematic Procedure To Parametrize Force Fields for Molecular Fluids

THEORETICAL AND COMPUTATIONAL CHEMISTRY

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

Noise in FT-IR spectral data processing

Data Processing / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

CATIVIC: Parametric quantum chemistry package for catalytic reactions: I

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

In Silico study of carcinogenic o-Quinone metabolites derived from polycyclic aromatic hydrocarbons (PAHs)

Organic Chemistry / Physical Organic Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

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