Potential energy surfaces

Three chalcones with a 2,3-dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6-311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO-LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density.

11p dianmotminh02 03-05-2024 3 2   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 "Advances in quantum chemistry: Applications of theoretical methods to atmospheric science (Volume 55)" presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Theoretical methods have dramatically extended the reach and grasp of atmospheric scientists.

488p coduathanh1122 27-03-2024 5 1   Download

Part 1 book "Computational chemistry - Introduction to the theory and applications of molecular and quantum mechanics" includes content: An outline of what computational chemistry is all about, the concept of the potential energy surface, AB initio calculations, molecular mechanics, introduction to quantum mechanics in computational chemistry.

397p muasambanhan08 23-02-2024 6 1   Download

Part 1 book "Engineering mechanics - Statics and dynamics shames" includes content: Fundamentals of mechanics review I, elements of vector algebra review II, important vector quantities, equivalent force systems, equations of equilibrium, introduction to structural mechanics, friction forces, properties of surfaces, moments and products oflnertia, kinematics of a particle simple relative motion, methods of virtual work and stationary potential energy, particle dynamics.

591p muasambanhan06 03-02-2024 4 2   Download

Ebook "Theoretical chemistry in belgium: A topical collection from theoretical chemistry accounts" outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

277p nhanphanguyet 28-01-2024 3 2   Download

Electromagnetic heating (EMH) is a process of adsorbing electromagnetic wave energy by a material and converting it into heat. Nanomaterials can serve as novel susceptors in EMH due to the fine size that made them become heat sources from inside, as well as because of new heating mechanisms such as Neel relaxation by magnetic nanoparticles (MNPs) and localized surface plasmon resonance by metallic nanostructures.

28p viannee 02-08-2023 6 3   Download

In recent decades, remote sensing and Geography information of system (GIS) have been able to build thematic maps with high accuracy for managing and monitoring natural resources and the environment, including the solar radiation potential. Establishing solar potential maps from satellite data combined with natural conditions, topography, and land cover will effectively assist in planning solar energy development while helping to identify the appropriate technology and lowest cost.

10p viironman 02-06-2023 5 3   Download

The work focus to enhance the properties of xanthan gum (XG) by anchoring metal ions (Fe, Zr) and encapsulating inorganic matrix (M@XG-ZA). The fabricated nanocomposite was characterized by Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDX), Fourier Transform Infrared Spectroscopy (FTIR), surface area (BET) and zeta potential analysis.

11p vihermione 06-01-2023 3 2   Download

"A first-principles study of propanol adsorption on Monolayer Molybdenum Diselenide (MoSe2)" investigate the adsorption mechanism of propanol gas on the surface of monolayer MoSe2 by the quantum simulation method. The images of the potential energy surfaces for configuration of adsorbate on MoSe2 surface were investigated using the Computational DFT-based Nanoscope tool to explore the most stable configurations and diffusion possibilities.

10p lieuyeuyeu18 23-12-2022 7 3   Download

(CH3)3Al (TMA) has been employed for preparation of various thin films. It is also known to be hypergolic in the air. To unveil the hypergolic phenomenon, the mechanism for the reaction of TMA with O2 and/or H2O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O2, and water is not an efficient catalyst to help O2 reacting with TMA. The reactions of TMA with water and oxygen molecules can undergo subsequent ones in the air.

5p runordie3 27-06-2022 9 2   Download

Vietnam has many reservoirs with great potential for developing solar power on its surface. The operation of reservoirs with a large working height will increase or decrease the sun exposure of the panels, affecting the output of the floating solar power plant. In addition, the reservoir environment helps reduce the temperature, increasing the energy output for solar power plants.

3p viabigailjohnson 10-06-2022 12 1   Download

Lecture Power system stability - Lesson 25: Direct Methods, Modeling Wind and Solar provide students with knowledge about stability phenomena and tools; transient energy function (TEF) techniques; mathematical formulation; critical clearing time; Lyapunov's method; constructing the transient energy function; potential energy boundary surface;...

43p hanthienngao 15-04-2022 16 1   Download

Knowledge of heat flow density on the Earth’s surface and subsurface temperature distribution is essential for the interpretation of several processes in the crust such as for the evaluation of the geothermal potential of a region. With this study, we investigate the conductive heat flow distribution in western Anatolia to understand the thermal state and its relationship to regional tectonics in the region. The new heat flow data are collected and combined with previously published data to obtain the new heat flow map of western Anatolia.

17p tanmocphong 29-01-2022 6 1   Download

The demand for energy is increasing day by day worldwide due to population growth, industrialization and rising living standards. Geothermal energy, one of the alternative energy sources, is preferred in terms of providing environmentally friendly, quality and regular energy. Our country is rich in geothermal resource potential. However, there are still many unexplored geothermal resources. In this study, fuzzy-AHP method was used to determine the geothermal potential of Ağrı province.

17p tanmocphong 29-01-2022 14 1   Download

The reaction mechanism between propadienylidene and methyleneimine was systematically investigated employing the second-order Møller–Plesset perturbation theory (MP2) method with the 6 – 31 + G* basis set. Geometry optimization, vibrational analysis, and energy property of the involved stationary points on the potential energy surface were calculated. The energies of the different species were corrected by single point energy calculations at the CCSD (T) // MP2 / 6 – 31 + G* level.

9p langthannam 29-12-2021 14 0   Download

Intramolecular reorganization energy (RE) of molecules derived from the diketopyrrolopyrrole (DPP) unit has been studied using B3LYP/6-31G(d,p) theory. It was found that the replacement of the oxygen atoms with sulfur in the DPP unit led to a smaller RE for both the hole and electron transfer processes. One disadvantage of the sulfur replacement is the twist of the conjugated backbone, which might impair the π − π interactions in the solid state. The RE calculated from the adiabatic potential energy surfaces and that derived from the normal mode analysis agreed well for both systems.

14p tudichquannguyet 29-11-2021 6 1   Download

Activated carbon (AC), a porous material with high pore volume, attracts increasing attention owing to its potential applications in several fields. The development of a porous structure in AC marginally relies on both the treatment methods and the type of precursor. Thus far, both renewable and nonrenewable precursor sources have been used to synthesize AC with high surface area and pore volume. This study presents the synthesis of AC via physicochemical treatment of waste oil fly ash (OFA), a waste material produced from power plants.

17p tudichquannguyet 29-11-2021 6 1   Download

In this work, theoretical calculations were performed on the addition reaction of the germylenoid H2 GeLiCl with acetone. The DFT M06-2X method was used to optimize the geometries of the whole stationary points on the potential energy surfaces and the QCISD method to calculate the single-point energy.

12p tudichquannguyet 29-11-2021 6 1   Download

The second major aim of this work is to understand the antioxidant mechanisms of the diphenylamines. The potential energy surfaces (PES) of reactions between the substituted diphenylamines with CH3OO• radical were calculated at M05-2X/6-311++G(d,p) level of theory. Rate constants for hydrogen atom transfer processes at the NH bond were also computed at the same level of theory using the conventional transition state theory (TST).

10p nguaconbaynhay11 16-04-2021 11 2   Download