Molecular hydrogen

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 4 1   Download

Ebook "State-to-state dynamical research in the F+H2 reaction system" addresses two important and also challenging issues in the research of chemical reaction dynamics of F+H2 system. One is to probe the reaction resonance and the other is to determine the extent of the breakdown of the Born-Oppenheimer approximation (BOA) experimentally. The author introduces a state-of-the-art crossed molecular beam-scattering apparatus using a hydrogen atom Rydberg "tagging" time-of-flight method, and presents thorough state-to-state experimental studies to address the above issues.

88p tudohanhtau1006 29-03-2024 3 1   Download

Ebook "Hydrogen bonded supramolecular structures" covers the advances in the studies of hydrogen-bonding-driven supramolecular systems made over the past decade. It is divided into four parts, with the first introducing the basics of hydrogen bonding and important hydrogen bonding patterns in solution as well as in the solid state. The second part covers molecular recognition and supramolecular structures driven by hydrogen bonding.

357p tudohanhtau1006 29-03-2024 2 1   Download

Ebook "Perspectives in electronic structure theory" is primarily intended as a textbook introducing to the reader the basic elements of the quantum theory of the electronic structure of molecular systems, including in its first two parts the basic axioms of the nonrelativistic quantum mechanics and rudiments of the wave function and density based theories.

727p coduathanh1122 27-03-2024 4 1   Download

Ebook "Practical aspects of computational chemistry I: An overview of the last two decades and current trends" is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

687p coduathanh1122 27-03-2024 3 1   Download

Ebook "Hydrogen molecular biology and medicine" provides a clearly structured introduction to hydrogen biology and medicine. Hydrogen is the one of the most abundant elements in the universe and has the simplest structure. In 2007, Japanese researchers found that the selective oxidation of hydrogen has a therapeutic effect on various diseases and injuries, sparking widespread interest in the biomedical field.

122p cotieubac1004 15-03-2024 3 0   Download

Part 1 book "Modern physics" includes content: Some deficiencies of classical physics, the special theory of relativity, the particle like properties of electromagnetic radiation, the wavelike properties of particles, the schrödinger equation, the rutherford bohr model of the atom, the hydrogen atom in wave mechanics, many electron atoms, molecular structure.

318p muasambanhan08 04-03-2024 9 1   Download

Part 1 book "Elementary methods of molecular quantum mechanics" includes content: Basic principles of quantum mechanics, elementary matrix methods, the particle in the box, the hydrogen like system, the variation method, the electron spin, many electron wavefunctions - slater, hartree–fock and related methods.

364p muasambanhan08 23-02-2024 3 1   Download

Ebook "Fungi and food spoilage (Third edition)" represents primarily an updating – of taxonomy, physiology, mycotoxin production and ecology. Changes in taxonomy reflect the impact that molecular methods have had on our understanding of classification but, it must be said, have not radically altered the overall picture. The improvements in the understanding of the physiology of food spoilage fungi have been relatively small, reflecting perhaps the lack of emphasis on physiology in modern mic- biological science.

524p manmanthanhla0201 26-02-2024 7 1   Download

Part 2 book "Quantum mechanics - A conceptual approach" includes content: Angular momentum, the hydrogen atom, approximate methods, the helium atom, atomic structure, molecular structure.

107p muasambanhan08 23-02-2024 2 1   Download

Ebook "Microbial BioEnergy: Hydrogen production (Advances in photosynthesis and respiration, Volume 38)" is focused on the biological machinery that microorganisms use to produce hydrogen gas. The book summarizes the achievements over the past decade in the biochemistry, structural and molecular biology, genomics and applied aspects of microbial H2-production, including microbial fuel cells (MFC), by phototrophs such as purple sulfur and non-sulfur bacteria (Thiocapsa spp., Rhodobacter and Rhodopseudomonas spp.) microalgae (Chlamydomonas) and cyanobacteria (Anabaena spp.

390p manmanthanhla0201 26-02-2024 2 1   Download

In ebook "Liquid crystalline functional assemblies and their supramolecular structures" the design of new molecular architectures based on liquid crystals involves the syntheses of polymers with well-defined structures such as dendrimers and molecules with block structures. Moreover, supramolecular architectures based on liquid crystals have been intensively studied. Supramolecular liquid crystals form well-defined structures through non-covalent bonding including hydrogen bonding and ionic interactions.

243p manmanthanhla0201 27-02-2024 4 1   Download

Part 2 book "Quantum mechanics" includes content: Perturbations and approximation methods; hydrogen and helium atoms; hydrogen molecular ion; quantum optics; quantum theory of open systems; state measurement in quantum mechanics; entanglement - non-separability; entanglement - quantum information and computation.

370p muasambanhan07 08-02-2024 1 0   Download

Ebook "Applications of EPR in radiation research" presented in eight themes: elementary radiation processes (in situ and low temperature radiolysis, quantum solids); solid state radiation chemistry (crystalline, amorphous and heterogeneous systems); biochemistry, biophysics and biology applications (radicals in biomaterials, spin trapping, free-radical-induced DNA damage); materials science (polymeric and electronic materials, materials for treatment of nuclear waste, irradiated food);...

766p nhanphanguyet 28-01-2024 5 2   Download

Ebook "Geochemistry of sulfur in fossil fuels" to examine sulfur in fossil fuels from a geochemical perspective. It begins with six introductory chapters that present an overview of the material, historical background, and summaries of the present state of knowledge. Subsequent chapters cover: case studies of specific sedimentary environments; characterization of sulfur in selected coals and petroleums by various methods and techniques; and the major advances in understanding geochemistry at the molecular level.

657p nhanphanguyet 28-01-2024 2 2   Download

Hydrogen bonding on two-dimensional silicon carbide (2D SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable bonding sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which TSi is a more stable adsorption site).

8p vijeff 30-11-2023 3 2   Download

A molecular docking study of three natural acridones, namely citrusinine-I, 5-hydroxynoracronycin, and paratrimerin C on a target enzyme DNA polymerase μ (Pol μ), was performed. In addition, the hydrogen peroxide anion (HOO─ ), a model radical, and delavirdine, a synthetic drug, are used as ligands for docking on this target protein to investigate the activity of the selected compounds to protect Pol μ protein against their harmful effects.

7p nhanchienthien 25-07-2023 3 2   Download

In this study, two methods including a common method using high concentration of alkali solution and a mild extraction method at ambient conditions were used to extract cellulose from bamboo. The results showed that two methods affected the initial state of the cellulose.

9p viginny 30-12-2022 7 2   Download

The paper presents a new kind of stationary phase for gas chromatography based on deep eutectic solvents (DES) in the form of a mixture of L-proline (protonated with hydrochloric acid) as a hydrogen bond acceptor (HBA) and xylitol as a hydrogen bond donor (HBD) in a molar ratio of HBA:HBD 5:1.

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The synthesis of metal-organic frameworks has attracted considerable interest due to their potential applications as functional materials in catalysis; 1,2 gas sorption, storage, and separation; 3,4 molecular magnetism5 and recognition; 6 and nonlinear optics. 7 While the synthesis of fascinating self-assembly metal-organic coordination polymers occurs via bridging ligand and also through weak noncovalent interactions, such as π − π stacking or hydrogen bonding, 8−20 the construction of metal-organic compounds mainly depends on the nature of the organic ligands and metal ions.

14p langthannam 29-12-2021 11 0   Download