Search Results - "computational chemistry"
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Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics /
Published 2016Table of Contents: “…An Outline of What Computational Chemistry is All About -- 2. The Concept of the Potential Energy Surface -- 3. …”
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Handbook of Computational Chemistry
Published 2017Table of Contents: “…From the Contents: From Quantum Theory to Computational Chemistry -- Exceptional status of chemistry -- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics -- Remarks on Wave Function Theory and Methods.…”
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Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints /
Published 2019Table of Contents: “…From the content: Review of the current status of knowledge in the field of recent achievements in computational modeling and their interplay with experiment -- Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry -- Approaching magnetic interactions in oligonuclear transition metal clusters with density matrix renormalization group -- New strategies in modelling electronic structures and properties in actinides -- X-ray probes of electronic structure in transition metal complexes -- Electronic spectroscopy of cobalamins studied with density functional theory -- Spin magnetic properties of transition metal complexes -- Computational studies of transition-metal catalysis in biological and non-biological settings -- The role of non-covalent interactions in metal complexes -- Molecular electrochemistry of coordination compounds - a correlation between quantum-chemical calculations and experiment -- Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species -- Catalytic properties of TM in inorganic coordination environments -- Challenges in modeling metalloenzymes and their troubleshooting -- The quest for accurate theoretical models of metalloenzymes: an aid to experiment -- Metal coordination in the active sites of selected metalloenzymes: a theoretical point of view -- Metal - redox-active ligand cooperation in biomimetic transition metal compounds to exhibit metal-centered multi-electron reactivity -- Computational vs. experimental spectroscopy for transition-metals -- The electronic determinants of spin crossover described by density functional theory -- Photodeactivation channels of transition metal complexes: a computational chemistry perspective.…”
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Computational Modelling of the Human Islet Amyloid Polypeptide
Published 2016Subjects: Full-text access
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Computer Simulation of Polymeric Materials Applications of the OCTA System /
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Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer Quantumchemical Simulations /
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Advances in Computational Toxicology Methodologies and Applications in Regulatory Science /
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Quantitative Infrared Spectroscopy for Understanding of a Condensed Matter
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Applications of Quantum Dynamics in Chemistry
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Structural Bioinformatics: Applications in Preclinical Drug Discovery Process
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Digital Simulation in Electrochemistry
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Quantum Dynamics and Laser Control for Photochemistry
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Variational Methods in Molecular Modeling
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Process Analysis and Simulation in Chemical Engineering
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