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Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C 5 H 6 , molecules
PublicationtCross-sections for electron collisions with the 2-methyl-1-buten-3-yne [H2C C(CH3)C CH] moleculewere measured and calculated. Absolute grand-total electron-scattering cross-section (TCS) was takenat impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The TCS energydependence for the electron–C5H6collision has two prominent enhancements separated with a deepminimum located near 1.8 eV. In addition,...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Frontiers in Molecular Biosciences
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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CELLULAR & MOLECULAR BIOLOGY LETTERS
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CURRENT ISSUES IN MOLECULAR BIOLOGY
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CURRENT OPINION IN MOLECULAR THERAPEUTICS
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Contrast Media & Molecular Imaging
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Biochemistry and Molecular Biology Education
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CELLULAR AND MOLECULAR LIFE SCIENCES
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JOURNAL OF BIOCHEMISTRY AND MOLECULAR BIOLOGY
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EXPERT REVIEWS IN MOLECULAR MEDICINE
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Gene Therapy and Molecular Biology
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Cellular and Molecular Gastroenterology and Hepatology
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Journal of Molecular and Engineering Materials
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Molecular Therapy-Nucleic Acids
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Genetic Testing and Molecular Biomarkers
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PEDIATRIC PATHOLOGY & MOLECULAR MEDICINE
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PHYSIOLOGY AND MOLECULAR BIOLOGY OF PLANTS
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EXPERT REVIEW OF MOLECULAR DIAGNOSTICS
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Advances in Cellular and Molecular Otolaryngology
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NATURE STRUCTURAL & MOLECULAR BIOLOGY
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International Journal of Molecular Biology
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APPLIED IMMUNOHISTOCHEMISTRY & MOLECULAR MORPHOLOGY
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Progress in molecular and subcellular biology
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Molecular Imaging and Radionuclide Therapy
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Molecular Systems Design & Engineering
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Current Protocols in Molecular Biology
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Molecular Genetics and Metabolism Reports
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Molecular Biology Research Communications
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INSECT BIOCHEMISTRY AND MOLECULAR BIOLOGY
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Reports of Biochemistry and Molecular Biology
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International Journal of Molecular Imaging
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Nuclear Medicine and Molecular Imaging
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Molecular Genetics & Genomic Medicine
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Journal of Molecular Biology Research
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JOURNAL OF MOLECULAR MEDICINE-JMM
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JOURNAL OF CELLULAR AND MOLECULAR MEDICINE
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Food Chemistry: Molecular Sciences
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INTERNATIONAL JOURNAL OF MOLECULAR MEDICINE
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MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS
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Journal of Micromechanics and Molecular Physics
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BMC Molecular and Cell Biology
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JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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APPLIED IMMUNOHISTOCHEMISTRY & MOLECULAR MORPHOLOGY
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PLANT MOLECULAR BIOLOGY REPORTER
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JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY
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PHYSIOLOGICAL AND MOLECULAR PLANT PATHOLOGY
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Journal of Molecular Cell Biology
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