density functional theory approach (13 Ergebnisse)

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Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Computer-aided drug design have emerged as a promising alternative tool to replace the conventional complex, expensive and very time consuming way of designing and development of new potential drugs. In this book, the author presents a comprehensive coverage of the topic with special emphasis on investigation of structure and properties of few organic bio-active molecules having anti-tubercular activities using several molecular modeling techniques. The key features of this book are: Focuses on quantum chemical calculations performed to determine the structure and reactivity of two of the most commonly used anti-tubercular drug molecules INH, PZA including MHI which is a novel natural analogue of INH. This book also gives a detailed insight into the mode of interaction of INH that involves binding of isoniazid-NAD adducts to the active site of Mycobacterium tuberculosis enoyl-ACP reductase (InhA) studied using docking and quantum mechanics/molecular mechanics (QM/MM) approaches. The book should be of help to the research students working in the field of drug designing especially using molecular modelling techniques.

Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - This monograph focuses on investigating the impact due to the co-incorporation of N and Bi in GaSb leading to the formation ofGaSb1-x-yNyBix alloy. The condition for lattice matching of GaSb1-x-yNyBix / GaSb is achieved at [N: Bi] ~ 0.14. The study employs semi-empirical model and DFT package for analysis and prediction of the alloy properties. The incorporation of N (Bi) in GaSb leads to the formation of resonant impurity state which interacts with conduction band minimum (valence band maximum), splitting it into sub-band energy levels causing band gap reduction. The structural analysis ofGaSb0.751N0.031Bi0.218 supercell indicates it to be highly stable. The spin-orbit coupling effect is found responsible for uplifting the valence band edge resulting in significant band gap reduction. The analysis of the total density of states claims the spin phenomenon affecting the occupation of electrons at distinct energy states. The analysis of the optical properties is predicted to have higher value of refractive index, reflectivity and extinction coefficient at lower optical band gap. The smoothness of absorption coefficient curve ensures improved optical quality.

Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - The aromatic infrared bands (AIBs) centred at 3.3, 6.2, 7.7, 8.6 and 11.2 microns are ubiquitous in diverse interstellar sources including HII regions, reflection nebulae, planetary nebulae, star forming regions, interstellar medium (ISM) of Milky Way as well as external galaxies. Important differences in spectral details have emerged with quality observational data from space based telescopes ISO and SPITZER. The hypothesis that polycyclic aromatic hydrocarbons (PAHs) are the most viable carriers of AIBs was proposed more than two decades back. The infrared (IR) spectra of PAHs is consistent with characteristic frequencies of the AIBs. Improved laboratory and computational spectroscopic techniques have strengthened the hypothesis and PAHs are now considered as important inhabitants of the ISM incorporating substantial fraction of carbon. Theoretical quantum chemical calculations provide an alternative to obtain the IR information of complex species such as substituted and very large and irregular PAHs. The results of theoretical calculations have been used in IR emission models.

Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - The book presents a detail study on searching of potential metal cluster motifs, e.g., aluminum, beryllium clusters and their various complex compounds, useful for designing novel nanostructures. The efficacy of such cluster units to be used as possible lead components of molecular electronic devices is also investigated in detail employing a newly proposed reactivity descriptor, viz., nucleo(electro)philic excess. The behavior of DFT based local and global reactivity descriptors around the transition state of various thermochemical reactions are studied in detail. The potential of quantum chemical reactivity descriptors in explaining biological activity of various sex hormones, e.g., testosterone, estrogen etc. and toxicity of a series of aliphatic and aromatic compounds including Polyaromatic hydrocarbons (PAHs) are explored in detail.

Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - This book reports on research in a field of prominence in modern theoretical and experimental physics, namely the understanding and characterization of many-body phenomena in condensed matter systems where interactions among electrons play a fundamental role. A thorough assessment of a pre-existing method to quantify theoretical approach for low-dimensional systems is performed. The procedure to such method is implemented and used to predict the electrical response to an external electric field of finite 1D chains. This is relevant not just as a test of the method but also for understanding real materials, whose electrical response can be mimicked in terms of Hubbard model. The 1D case, in particular, can provide important insights into the nonlinear optical properties of polymers. Additionally, this book introduced and implemented a novel extension of the existing method in magnetic field. This is successfully applied to investigating magnetic properties of systems involving large ensemble averages. It also investigates the magnetic behavior of several systems using the computationally efficient atomic self-interaction correction scheme in density functional theory.