Abstract The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on structure computational ansatz as well errors induced device noise. Here we investigate behavior these noisy circuits using numerical simulations estimate accuracy and fidelity prepared states relative ground truth obtained conventional means. We implement sev...

Polycyclic aromatic hydrocarbons (such as, anthracene, benzo[a]pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. They are only slightly soluble in water. They are very dangerous compounds in the environment. The single-walled carbon nanotube (SWNT) is used for removal and conversion of anthracene to low-risk products. In this study, electron transfer between anthrac...

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...

We consider a variant of the single item lot sizing problem where the product, when stored, suffers from a proportional loss, and in which the product demand is affected by uncertainty. This setting is particularly relevant in the energy sector, where the demands must be satisfied in a timely manner and storage losses are, often, unavoidable. We propose a two-stage robust optimization approach ...

two flavonids: 5-hydroxy-6,7,4 ́-trimethoxy flavone (salvigenin), 5-hydroxy-7,4 ́-dimethoxy flavone(thitonine) and a labdane type diterpenoid: 8,13-epoxy-14 labdene (manoyl oxide) isolated from the solventextract of the aerial part of salvia reuterana boiss.the proposed structure were stablished by 1hnmr,13cnmr, 2dnmr( c-h-cosy, hmqc),dept and mass spectroscopy and confirmed in accordance withbib...

State Key Laboratory for Physical Chemistry Chemical Biology of Fujian Province and Chemistry and Chemical Engineering, Xiam R. China. E-mail: [email protected]; F 5833 State Key Laboratory of Physical Chemist Theoretical and Computational Chemistry Chemistry, College of Chemistry and Ch Xiamen, 361005, Fujian, P. R. China. E-ma 1600 † Electronic supplementary information ( and crystallograph...

Two flavonids: 5-hydroxy-6,7,4 ́-trimethoxy flavone (salvigenin), 5-hydroxy-7,4 ́-dimethoxy flavone(thitonine) and a labdane type diterpenoid: 8,13-epoxy-14 labdene (manoyl oxide) isolated from the solventextract of the aerial part of Salvia reuterana Boiss.The proposed structure were stablished by 1HNMR,13CNMR, 2DNMR( C-H-Cosy, HMQC),DEPT and Mass spectroscopy and confirmed in accordance withbib...

Detailed chemical kinetic modeling based on computational quantum chemistry has been quite successful in making quantitative predictions about some systems, particularly the combustion of small hydrocarbons and certain areas of atmospheric chemistry. The gas phase chemistry of many processes in high-temperature inorganic systems, from materials synthesis to propulsion to waste incineration, cou...

Several computational chemistry techniques applied to the solution of computational chemistry problems are presented. The examples including vibrational analysis, chemical reaction studies point toward certain areas of research in chemistry where Grid computing can be applied with success. In parallel to tasks to which Grid computing can be applied directly we give a recipe for designing the co...

Computational chemistry is a quickly evolving field within the computational science discipline. However, the ability to model complex molecular systems and phenomena depends on the availability of computational resources. In this context, clustering computing is becoming a first line tool.