The life of the Imperial College-trained Robert Fergus Hunter (1904-1963) was a of a gifted chemist who appeared destined for a prominent academic career in organic chemistry. Two circumstances spoiled his chances. In the first place, he became associated with the declining fortunes of the weekly More seriously, as a professor at the Aligarh Muslim University in British India (1930-1936), he published papers on valence theory with the German-Jewish physicist Rudolf Samuel that fatally destroyed his chance of further academic preferment. Instead he became a research chemist in the food and plastics industries. The paper critically assesses Hunter's work on valence and also provides new light on science in India during the 1930s.
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http://dx.doi.org/10.1080/00026980.2021.1984623 | DOI Listing |
J Phys Chem B
January 2025
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506, United States.
Ion atmospheres play a critical role in modulating the interactions between charged components in solutions. However, a detailed description of the nature of ion atmospheres remains elusive. Here, we use Kirkwood-Buff theory, an exact theory of solution mixtures, together with a series of local and bulk electroneutrality constraints to provide relationships between all the net ion-ion distributions in bulk electrolyte mixtures.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
Employing density functional theory for ground state quantum mechanical calculations and the non-equilibrium Green's function method for transport calculations, we investigate the potential of CdS, ZnS, CdZnS, and ZnCdS as tunnel barriers in magnetic tunnel junctions for spintronics. Based on the finding that the valence band edges of these semiconductors are dominated by p orbitals and the conduction band edges by s orbitals, we show that symmetry filtering of the Bloch states in magnetic tunnel junctions with Fe electrodes results in high tunneling magnetoresistances and high spin-polarized current (up to two orders of magnitude higher than in the case of the Fe/MgO/Fe magnetic tunnel junction).
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
January 2025
Institute de Quimica Computacional i Catálisi, Universitat de Girona, Girona 17003 Spain.
Creating sustainable and stable semiconductors for energy conversion via catalysis, such as water splitting and carbon dioxide reduction, is a major challenge in modern materials chemistry, propelled by the limited and dwindling reserves of platinum group metals. Two-dimensional hexagonal borocarbonitride (h-BCN) is a metal-free alternative and ternary semiconductor, possessing tunable electronic properties between that of hexagonal boron nitride (h-BN) and graphene, and has attracted significant attention as a nonmetallic catalyst for a host of technologically relevant chemical reactions. Herein, we use density functional theory to investigate the stability and optoelectronic properties of phase-separated monolayer h-BCN structures, varying carbon concentration and domain size.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Technische Universitát Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin D-10623, Germany.
Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the years by a lack of exact physical constraints on their valence behavior. Here, we exploit a data-driven approach and train a new type of "n-LMF" as a relatively shallow neural network.
View Article and Find Full Text PDFJ Exp Psychol Gen
January 2025
Department of Educational Psychology, College of Education and Human Development, University of Minnesota, Twin Cities.
Reward devaluation theory (RDT) posits that some depressed individuals may not only be biased toward negative material but also actively avoid positive material (i.e., devaluing reward).
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