Several theoretical advances are presented, with the common theme of helping better understand and guide recent experiments in biophysical chemistry. In Chapter 2, I consider a recent criticism of the Jarzynski equality, notably that a breakdown in the connection between work and changes in the Hamiltonian for time-dependent systems causes the Jarzynski equality to produce unphysical results. I...

This year, 1976, the Nobel Prize in Chemistry has been awarded for research in pure inorganic chemistry, in particular the boranes. May I say that I am most pleased and profoundly grateful. My own orientation to this field has been, as it has in all of my studies, the relationships of the chemical behavior of molecules to their three-dimensional geometrical and electronic structures. The early ...

Copyright: © 2014 Xiong Li, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Soils are known to be “skin of the earth” and carry the material basis for human beings. As one of the basic disciplines of ag...

Carbon monoxide, CO, is a ubiquitous ligand in organometallic and coordination chemistry. In the present paper we investigate the neutral isoelectronic molecules AB ) N2, CO, BF, and SiO and their coordination in the model complexes Fe(CO)4AB and Fe(AB)5, using nonlocal density functional theory and a large, polarized STO basis set of triple-ú quality (NL-SCF/TZ(2P)). Our aim is to get more ins...

During the last decade, advances in computational techniques and in the extraction of chemically useful concepts from electronic wave functions have put theorists into the mainstream of chemistry. Some recent examples of the prediction of spectroscopic quantities and the elucidation of catalytic processes for homogeneous and heterogeneous reactions from theoretical calculations are used to illu...

The exploration of options aiming at favouring a broad vision of theoretical chemistry since its first presentation to students may conveniently consider a variety of directions, to enhance the overall efficacy. Since, within introductory theoretical chemistry courses, the discussion of fundamental conceptual aspects has the major role, it may be convenient to complement it by mentioning mathem...

AMS Mathematics Subject Classification (2000): 65D30, 92E10

Department of Chemistry and Biomolecular Canada K1N 6N5. E-mail: m.murugesu@uo 613-562-5800 ext. 2733 Theory of Nanomaterials Group, INPAC Chemistry, Katholieke Universiteit Leuven Belgium Division of Theoretical Chemistry, Lund Un 22100, Lund, Sweden † Electronic supplementary information crystallography, magnetic properties mea 1454168–1454171. For ESI and crystallog format see DOI: 10.1039/c...

An Assessment of Silver Copper Sulfides for Photovoltaic Applications: Theoretical and Experimental Insights Christopher N. Savory,† Alex M. Ganose,†,‡ Will Travis,¶ Ria Atri,¶ Robert G. Palgrave,¶ and David O. Scanlon∗,†,‡ †University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK ‡Diamond Light Source Ltd., Diamond House, ...