• Sciences
  • It was established in 1961 as the Journal of Chemical Documentation, renamed in 1975 to Journal of Chemical Information and Computer Sciences, and obtained its current name in 2005. (wikipedia.org)
  • The journal is abstracted and indexed in: Chemical Abstracts Service Scopus ProQuest databases Science Citation Index Current Contents/Physical, Chemical & Earth Sciences Index Medicus/MEDLINE/PubMed. (wikipedia.org)
  • The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1983, for his contributions to chemical sciences. (wikipedia.org)
  • atoms
  • According to his model for a diatomic molecule, the electrons of the atoms of the molecule form a rotating ring whose plane is perpendicular to the axis of the molecule and equidistant from the atomic nuclei. (wikipedia.org)
  • grid
  • The model has changed extensively over the last ten years, however, with flexible processing of chemical schemes, meteorological inputs, and with nesting capability: the code is now applied on scales ranging from local (ca. 5 km grid size) to global (with 1 degree resolution). (diva-portal.org)
  • formulation
  • 1.4 A Lagrangian formulation for continuum models (M. Caricato, G. Scalmani, M. Frisch). (wiley.com)
  • 1.5 The quantum mechanical formulation of continuum models (R. Cammi). (wiley.com)
  • The model formulations are given, along with details of input data-sets which are used, and a brief background on some of the choices made in the formulation is presented. (diva-portal.org)
  • mathematical
  • Sensitivity analysis is the study of how the uncertainty in the output of a mathematical model or system (numerical or otherwise) can be apportioned to different sources of uncertainty in its inputs. (wikipedia.org)
  • calculations
  • The Meteorological Synthesizing Centre-West (MSC-W) of the European Monitoring and Evaluation Programme (EMEP) has been performing model calculations in support of the Convention on Long Range Transboundary Air Pollution (CLRTAP) for more than 30 years. (diva-portal.org)
  • constants
  • Rate constants Not required for steady state modeling! (coursehero.com)
  • EDC has been proven efficient without the need for changing the constants for a great variety of premixed and diffusion controlled combustion problems, both where the chemical kinetics is faster than the overall fine structure mixing as well as in cases where the chemical kinetics has a dominating influence. (wikipedia.org)
  • wide range
  • With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. (rsc.org)
  • Jmol supports a wide range of chemical file formats, including Protein Data Bank (pdb), Crystallographic Information File (cif), MDL Molfile (mol), and Chemical Markup Language (CML). (wikipedia.org)
  • hydrogen
  • Thus, according to this model, the methane molecule is a regular tetrahedron, in which center the carbon nucleus locates, and in the corners - the nucleus of hydrogen. (wikipedia.org)
  • range
  • The process of recalculating outcomes under alternative assumptions to determine the impact of a variable under sensitivity analysis can be useful for a range of purposes, including: Testing the robustness of the results of a model or system in the presence of uncertainty. (wikipedia.org)
  • Enzyme
  • The evolution of synthetic models mimicking the structure and function of the enzyme from the late 1990s to the current state of the art is discussed. (bl.uk)
  • inputs
  • Uncertainty reduction, through the identification of model inputs that cause significant uncertainty in the output and should therefore be the focus of attention in order to increase robustness (perhaps by further research). (wikipedia.org)
  • Searching for errors in the model (by encountering unexpected relationships between inputs and outputs). (wikipedia.org)
  • Model simplification - fixing model inputs that have no effect on the output, or identifying and removing redundant parts of the model structure. (wikipedia.org)
  • To seek to identify important connections between observations, model inputs, and predictions or forecasts, leading to the development of better models. (wikipedia.org)
  • In such cases, the model can be viewed as a black box, i.e. the output is an "opaque" function of its inputs. (wikipedia.org)
  • Quite often, some or all of the model inputs are subject to sources of uncertainty, including errors of measurement, absence of information and poor or partial understanding of the driving forces and mechanisms. (wikipedia.org)
  • The model has a large number of uncertain inputs. (wikipedia.org)
  • systems
  • TCAM is developed by the ESMA (Environmental Systems Modeling and Assessment) group of University of Brescia. (wikipedia.org)
  • He propose this model first in the article "Systems containing several nuclei" - the third and last of the classic series of articles by Bohr, published in November 1913 in Philosophical Magazine. (wikipedia.org)
  • Properties
  • 2.7 Macroscopic non linear optical properties from cavity models (R. Cammi & B. Mennucci). (wiley.com)
  • 2.10 Homogeneous and heterogeneous solvent model for non-linear optical properties (H. Agren & K. Mikkelsen). (wiley.com)
  • cellular
  • Researchers at Penn State University have developed a chemical model that mimics a possible step in the formation of cellular life on Earth four-billion years ago. (scitechdaily.com)
  • scientists
  • For example, materials scientists will benefit from the review on Inverse Molecular Design for Materials and Modelling PAHs will be of interest to environmental scientists. (rsc.org)
  • Bond
  • In addition to the model of the atom, Niels Bohr also proposed a model of the chemical bond. (wikipedia.org)
  • The Bohr model of the chemical bond took into account the Coulomb repulsion - the electrons in the ring are at the maximum distance from each other. (wikipedia.org)
  • However, such a peptide, after a modification on its scissile bond with some simple chemical procedure, will completely lose its cleavability but it can still tightly bind to the enzyme's active site. (wikipedia.org)
  • interactions
  • 4.4 Intermolecular interactions in condensed phases: experimental evidences from vibrational spectra and modelling (A. Milani, M. Tommasini, M. Del Zoppo & C. Castiglioni). (wiley.com)
  • There are a variety of known chemical bonding interactions including covalent, ionic, and metallic bonding among others. (wikipedia.org)
  • important
  • Among the most important monooxygenases are the cytochrome P450 oxidases, responsible for breaking down numerous chemicals in the body. (wikipedia.org)
  • system
  • Increased understanding of the relationships between input and output variables in a system or model. (wikipedia.org)
  • Further, models may have to cope with the natural intrinsic variability of the system (aleatory), such as the occurrence of stochastic events. (wikipedia.org)
  • species
  • but a CTM will be expected to accurately represent the entire cycle for the species of interest, including fluxes (e.g. advection), chemical production/loss, and deposition. (wikipedia.org)