*College of Physics and Electronics Shandong Normal University Jinan 250014, P. R. China College of Chemistry Chemical Engineering and Materials Science Synergetic Innovation Center of Chemical Imaging Functionalized Probes Key Laboratory of Molecular and Nano Probes Ministry of Education, Shandong Normal University Jinan 250014, P. R. China State Key Laboratory of Precision Spectroscopy and De...

The architecture and the computational kernels of SIMBEX, an Internet portal managing the simulation of elementary bimolecular processes as those occurring in crossed beam apparatuses, is discussed. The construction of this portal is our contribution to project 003/001 of the COST in Chemistry action D23 (Metachem: Metalaboratories for complex computational applications in chemistry). The porta...

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...

The secondary structure for nucleic acids provides a level of description that is both abstract enough to allow for efficient algorithms and realistic enough to provide a good approximate to the thermodynamic and kinetics properties of RNA structure formation. The secondary structure model has furthermore been successful in explaining salient features of RNA evolution in nature and in the test ...

Chemical Semantics is a new start-up devoted to bringing the Semantic Web to computational chemistry, with a future goal to cover chemical results of other kinds, including experimental. We have created a prototype test bed that enables computational chemists to publish the results of their computations (for example: structure, energies and wave functions of Ab Initio calculations) on servers (...

25 years ago members of the Chemistry-InformationComputers (CIC) division of the German Chemical Society (GDCh) [1] realized that the usage of computers will play a major role in the processing of chemical information and that computational methods will have a large impact on chemical research approaches. At that time, Computational Chemistry was not yet established as a research field. Thus, s...

Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized research groups and universities. Clusters of networked commodity c...

Computational chemistry, aiming to simulate non-trivial physical systems, imposes such high demands on the performance of software and hardware, that it comprises one of the driving forces of High Performance Computing. In particular, many-body systems, such as those simulated by the Coupled Cluster (CC) methods of the Quantum Chemistry package NWChem [4] are both computationally intensive and ...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Shridhar R Gadre is a professor of physical chemistry at the Department of Chemistry, University of Pune. He has been actively working in the area of theoretical and computational chemistry. He feels that the history of the development of a concept should .be inextricably woven into the teaching of a topic. Similarly, the subject could be made more lively by incorporating brief biographical ske...