Editorial: Recent Progress in Theoretical and Computational Chemistrydoi:10.1002/cphc.201100862Victor S. BatistaStefan GrimmeMarkus ReiherJohn Wiley & Sons, Ltd
Q Tang,Z Zhou,Z Chen - 《Wiley Interdisciplinary Reviews Computational Molecular Science》 被引量: 60发表: 2015年 Growth and Properties of SiC On-Axis Homoepitaxial Layers Homoepitaxial growth has been performed on 3 Si-face on-axis 4H-SiC substrates using standard gas system in a horizontal Ho...
Characterization of High Explosives and Other Energetic Compounds by Computational Chemistry and Molecular Modeling Four experiments suitable for use in the undergraduate instructional laboratory are described. These experiments demonstrate the use of computational chemi... CJ Cramer,JA Bumpus,A Lewis,......
2D MXenes are promising materials due to high surface area, exceptional electrical conductivity and abundant active sites.The review includes various synthesis methods, allowing researchers to tune the MXenes' properties.MXenes exhibit significant potential as efficient electrocatalysts in H2evolution and ...
Compound optimization monitor (COMO) method for computational evaluation of progress in medicinal chemistry projects Aim: Development of a new, practically applicable computational method to monitor progress in lead optimization. Computational approaches that aid in compo... D Yonchev,M Vogt,J Bajorath ...
WD Cornell - 《Annual Reports in Computational Chemistry》 被引量: 4发表: 2006年 A multi-objective evolutionary algorithm for facility dispersion under conditions of spatial uncertainty Avoiding concentration or saturation of activities is fundamental in many environmental and urban planning contexts. Examp...
Thermoelectric energy conversion technology to convert waste heat into electricity has received much attention. In addition, metal oxides have recently bee... H Ohta,K Sugiura,K Koumoto - 《Inorganic Chemistry》 被引量: 200发表: 2008年 加载更多来源...
Radom et al. Elsevier, New York, 1982. Price: $103No abstract is available for this article.doi:10.1002/jcc.540040117Kenny LipkowitzDepartment of Chemistry, Purdue University, 1125 East 38th Street, Indianapolis, Indiana 46225John Wiley & Sons, Inc.Journal of Computational Chemistry...
mechanistic inferences motivated by recent developments in the areas of nitrogenase biochemistry, spectroscopy, model chemistry and computational studies are discuss... DC Rees,FA Tezcan,CA Haynes,... - 《Philosophical Transactions of the Royal Society A Mathematical Physical & Engineering Sciences》 被...
- 《Journal of Computational Chemistry》 被引量: 87发表: 1997年 A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution An application of mixed quantum-classical molecular dynamics to vibrational relaxation of the solute molecule in the solution has been...