QUANTUM CHEMISTRY THE DEVELOPMENT OF AB INITIO METHODS IN MOLECULAR ELECTRONIC STRUCTURE THEORY III SCHAEFER HENRY F
International Journal of Quantum Chemistry - Wiley Online
Jaguar is an ab initio quantum chemical program particularly suitable for applications in life and materials sciences. This work presents a comprehensive overview of the program's features and applications for the first time in its 20‐year history.
Ab initio characterization of the gaseous diphosphorus
New Aspects in Phosphorus Chemistry II. Topics in Current Chemistry, 223 Edited by Jean-Pierre Majoral (Laboratoire de Chimie de Coordination CNRS, Toulouse, France). Springer-Verlag: Berlin, Heidelberg, and New York. 2003. vii + 264 pp. $189. ISBN 3-540-44086-0.
Molecular dynamics - Wikipedia
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system
Jobs - CCL
20 Computational Chemistry and Biology Opportunities at D. E. Shaw Research; 20 Postdoc of Computational materials with Machine learning and AI (+DFT,VASP, Battery, MOF) 20 Postdoc in ab initio molecular dynamics in Univ. California Riverside; 20 Computational Chemistry Post-Doc at Washington State University
Department of Chemistry @ IIT Delhi
Organic Chemistry Development of new synthetic methods, ab initio protein structure prediction, active site directed drug design. Webpage. hkashyap(AT)chemistry +91 11 2659-1518 semiconductor nanocrystals, quantum dots, light emitting devices. Webpage. shankar(AT)chemistry +91 11 2659-1513
ACS Publications: Chemistry journals, books, and
Theoretical and computational chemistry. Quantum mechanics (49687) Mathematical methods. Algorithms (4431) Optimization (3555) Ab initio molecular dynamics (308) Solvation models (223) Genetic algorithms (107) Advance your career with professional development resources, educational tools, free access to 50 ACS journal articles, and more
QM7 Dataset Description. This dataset is a subset of GDB-13 (a database of nearly 1 billion stable and synthetically accessible organic molecules) composed of all molecules of up to 23 atoms (including 7 heavy atoms C, N, O, and S), totalling 7165 molecules provide the Coulomb matrix representation of these molecules and their atomization energies computed similarly to the FHI-AIMS
List of important publications in chemistry - Wikipedia
Importance: First demonstration of ab-initio molecular dynamics, where the forces are computed on-the-fly by means of quantum mechanical electronic structure calculations. Supramolecular chemistry Supramolecular Chemistry – Concepts and Perspectives. Jean-Marie Lehn; ISBN 3-527-29311-6, VCH,
Localized Surface Plasmon Resonance - an overview
Localized surface plasmon resonance in plasmonic metal NPs and the role of induced hot electrons have been the central focus of intensive research in the field of photochemical reactions, including photocatalysis. Construction of TiO 2-based hybrid nanostructures with noble metal NPs provides a bunch of accelerating factor for enhanced photocatalysis.