Methods computational chemistry molecular (19 résultats)

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Taschenbuch. Etat : Neu. Neuware - Reactive PublishingComputational chemistry allows researchers, students, and technical professionals to explore molecular structure, bonding, energy, and reactivity through mathematical models and programmable workflows. Computational Chemistry with Python provides a practical introduction to the core ideas behind molecular modeling while showing how Python can be used to support calculations, visualization, and conceptual understanding.This book introduces molecular orbitals, quantum chemistry foundations, Hartree-Fock theory, density functional theory concepts, geometry optimization, and molecular energy calculations in a clear, applied format. Rather than treating computational chemistry as a purely theoretical subject, it connects the underlying mathematics and physical chemistry to practical coding workflows that help readers understand how molecules can be represented, approximated, and analyzed.Inside, readers will explore how computational models describe electrons, orbitals, molecular geometry, basis sets, energy surfaces, and approximation methods. The book also explains where common methods are useful, where they are limited, and how Python-based workflows can help make abstract chemical concepts more concrete.Designed for students, self-learners, chemists, data scientists, and technically minded readers, this guide offers a structured entry point into computational chemistry without assuming advanced prior experience in quantum mechanics.Topics include: Molecular structure and coordinate representationMolecular orbitals and electronic structure conceptsQuantum chemistry foundations for applied modelingHartree-Fock theory and self-consistent field ideasDensity functional theory concepts and practical interpretationGeometry optimization and potential energy surfacesMolecular energy calculations and result interpretationPython-based approaches for chemical computation and analysisComputational Chemistry with Python is for readers who want to understand how modern molecular modeling works and how Python can be used as a practical tool for learning, experimentation, and applied chemical analysis.…

Taschenbuch. Etat : Neu. INVESTIGATION OF MOLECULAR STRUCTURE OF LOPINAVIR | USED IN THE TREATMENT OF COVID-19 BY COMPUTATIONAL CHEMISTRY METHODS | Ali Jawad Kadhim Al-Janabi (u. a.) | Taschenbuch | Englisch | 2025 | LAP LAMBERT Academic Publishing | EAN 9786208064402 | Verantwortliche Person für die EU: SIA OmniScriptum Publishing, Brivibas Gatve 197, 1039 RIGA, LETTLAND, customerservice[at]vdm-vsg[dot]de | Anbieter: preigu.…

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Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - The compound Lopinavir, which is used as an antiviral agent in COVID-19 and AIDS diseases caused by the coronavirus and HIV-1 viruses, is among the main drugs used to treat patients with such diseases. The molecular structure of the Lopinavir compound with the chemical formula C37H48N4O5 was investigated using computational chemistry methods. Density Functional Theory, which gives very good results for organic compounds, was used in the calculations. The molecular structure of the Lopinavir compound was obtained in the ground state from both gas and solvents with different dielectric constants and dipole moments, such as ethanol, acetone, chloroform, and water. The molecular structure of the Lopinavir compound was first optimized in gas and different solvent environments using the B3LYP/6-311G(d, p) and B3LYP/6-311+G(d, p) methods. A molecular electrostatic potential map was obtained using the optimized molecular structures of the Lopinavir compound. Molecular orbital energy values of the molecular structure of the Lopinavir compound were obtained, percentage contributions of functional groups to molecular orbital energy levels were calculated.…

Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Quantum chemistry is an essential tool for understanding chemical systems, thanks to methods ranging from Hückel to DFT, which offer varying levels of accuracy. Approximations, such as the Born-Oppenheimer approximation, facilitate the study of complex systems and are complemented by molecular mechanics. Reactivity indices derived from DFT enable the prediction of chemical behavior, particularly using software such as Gaussian. Despite limitations related to accuracy and computational cost, advances in high-performance computing and artificial intelligence promise significant progress in the field.…

Taschenbuch. Etat : Neu. Exploring the Molecular World Through Quantum Chemistry | Theoretical Foundations, Computational Methods, DFT, and Applications in Molecular Modeling | Mohammed Er-Rajy | Taschenbuch | Englisch | 2026 | Our Knowledge Publishing | EAN 9786630243932 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu Print on Demand.…

Taschenbuch. Etat : Neu. Computational Chemistry | Theoretical chemistry, Computer program, Multipole moments, Molecular vibration, Ab initio quantum chemistry methods, Periodic boundary conditions, Cheminformatics | Frederic P. Miller (u. a.) | Taschenbuch | Englisch | 2026 | OmniScriptum | EAN 9786130206659 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu Print on Demand.…