B functions are a class of relatively complicated exponentially decaying basis functions. Since the molecular multicenter integrals of the much simpler Slater-type functions are notoriously difficult, it is not at all obvious why B functions should offer any advantages. However, B functions have Fourier transforms of exceptional simplicity, which greatly simplifies many of their molecular multi...

Jun Zhang, Jiri Vala, Shankar Sastry, and K. Birgitta Whaley Department of Electrical Engineering and Computer Sciences, University of California, Berkeley, California 94720 Department of Chemistry and Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720 Mathematical Sciences Research Institute, 1000 Centennial Drive, Berkeley, California 94720 ~Received...

From the Department of Physiology, Nijmegen Center for Molecular Life Sciences, Radboud University Nijmegen Medical Center, 6500 HB Nijmegen, Nijmegen, The Netherlands, the Max-Planck Institute for Biophysical Chemistry, Theoretical and Computational Biophysics Department, Am Fassberg, D-37077, Göttingen, Germany, and the Department of Chemistry, University of Edinburgh, Kings Buildings, West M...

Scientific environment of the thesis: The Thesis will be carried out in the theoretical chemistry group of Nancy, within the SRSMC laboratory and the Jean Barriol Institute of Molecular Sciences at the University of Lorraine (Scientific Research Center CPM). The theoretical chemistry group of Nancy is internationally recognized as one of the leading groups in the development of quantum methods ...

The present issue of the Journal of Computational Methods in Science and Engineering (JCMSE) is especially devoted to the II Congreso de Fisicoquı́mica Teórica y Computacional (II Congress of Theoretical and Computational Physical-Chemistry) (II CFQTC). This Congress took place at Choronı́, Venezuela, December 2–4 of 2008. II CFTC has considered different areas of general interest: molecular mode...

The glossary contains de®nitions and explanatory notes for more than 450 terms used in the context of multidisciplinary research and publications related to applications of modern theoretical concepts, computational and graph-theoretical methods to investigation into structure, reactivity, spectroscopic and other physical and physicochemical properties of organic, organometallic and metal coord...

Given the rich diversity of research fields usually ascribed to chemistry in a broad sense, the present paper tries to dig our characteristic parts of chemistry that can be conceptually distinguished from interdisciplinary, applied, and specialized subfields of chemistry, and that may be called chemistry in a very narrow sense, or ‘the chemical core of chemistry’. Unlike historical, ontological...

Spectroscopic, electrochemical and theoretical characterisations of photoactive systems readily assembled via click-chemistry show an efficient bi-directional charge shift through the triazole link.

The geometry and chemistry of graphene nanostructures significantly affects their electronic properties. Despite a large number of experimental and theoretical studies dealing with the geometrical shape-dependent electronic properties of graphene nanostructures, experimental characterisation of their chemistry is clearly lacking. This is mostly due to the difficulties in preparing chemically-mo...

This thesis presents briefly the application of quantum mechanics on systems of chemical interest, i.e., the field of quantum chemistry and computational chemistry. The molecules of the ten-electron series, hydrogen fluoride, water, ammonia, methane and neon, are taken as computational examples. Some applications of quantum chemistry are then shown on these systems, with emphasis on the nature ...