Computational materials chemistry : methods and applications

Computational Materials Chemistry: Metho

📁 Computational Materials Chemistry: Methods and Applications

✍ L.A. Curtiss, M.S. Gordon 📂 Library 📅 2004 🏛 Springer Netherlands 🌐 English

<P>This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to mater

Computational Materials Chemistry: Metho

📁 Computational Materials Chemistry: Methods and Applications

✍ J. A. Tossell (auth.), L.A. Curtiss, M.S. Gordon (eds.) 📂 Library 📅 2005 🏛 Springer Netherlands 🌐 English

<p>As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also no

Computational Materials Chemistry: Metho

📁 Computational Materials Chemistry: Methods and Applications (Bioelectric Engineering)

✍ L.A. Curtiss, M.S. Gordon 📂 Library 📅 2004 🏛 Springer 🌐 English

Computational Materials Chemistry: Metho

📁 Computational Materials Chemistry: Methods and Applications (Bioelectric Engineering)

✍ L.A. Curtiss, M.S. Gordon 📂 Library 📅 2004 🏛 Springer 🌐 English

<P>This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to mater

Computational Chemistry: Theories, Metho

📁 Computational Chemistry: Theories, Methods and Applications

✍ Daria Bove 📂 Library 📅 2014 🏛 Nova Science Pub Inc 🌐 English

Computational Chemistry Methods: Applica

📁 Computational Chemistry Methods: Applications

✍ Ponnadurai Ramasami (editor) 📂 Library 📅 2020 🏛 De Gruyter 🌐 English

<p>This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compound