A conversation on VB vs MO theory: a never-ending rivalry?

Quantum mechanics has provided chemistry with two general theories, valence bond (VB) theory and molecular orbital (MO) theory. The two theories were developed at about the same time, but quickly diverged into rival schools that have competed, sometimes fervently, on charting the mental map and epistemology of chemistry. Three practitioners of MO and VB theory talk - fighting a little, trying to understand - of the past and present of these two approaches to describing bonding in molecules.     

Complexity versus performance of capacity-achieving irregular repeat-accumulate codes on the binary erasure channel

We derive upper and lower bounds on the encoding and decoding complexity of two capacity-achieving ensembles of irregular repeat-accumulate (IRA1 and IRA2) codes on the binary erasure channel (BEC). These bounds are expressed in terms of the gap between the channel capacity and the rate of a typical code from this ensemble for which reliable communications is achievable under message-passing iterative (MPI) decoding. The complexity of the ensemble of IRA1 codes grows like the negative logarithm of the gap to capacity. On the other hand, the complexity of the ensemble of IRA2 codes with any choice of the degree distribution grows at least like the inverse square root of the gap to capacity, and at most like the inverse of the gap to capacity.     

Tight exponential upper bounds on the ML decoding error probability of block codes over fully interleaved fading channels

We derive tight exponential upper bounds on the decoding error probability of block codes which are operating over fully interleaved Rician fading channels, coherently detected and maximum-likelihood decoded. It is assumed that the fading samples are statistically independent and that perfect estimates of these samples are provided to the decoder. These upper bounds on the bit and block error probabilities are based on certain variations of the Gallager bounds. These bounds do not require integration in their final version and they are reasonably tight in a certain portion of the rate region exceeding the cutoff rate of the channel. By inserting interconnections between these bounds, we show that they are generalized versions of some reported bounds for the binary-input additive white Gaussian noise channel.     

The Lise Meitner-Minerva Center for Computational Quantum Chemistry: 18 Years of Israeli-German Collaboration

We tell the story of the Lise Meitner-Minerva Center, its establishment and activities, its members and their scientific activity, and its instrumental role in weaving intense relationships with the theoretical community in Germany, and in amalgamating the Israeli community of computational quantum chemistry into a national center that enjoys a high international reputation.     

Nanoinformatics in Drug Delivery

The use of nanomedicine for targeted drug delivery, though well established, is still a growing and developing field of research with potential benefits to many biomedical problems. There is a plethora of nano-carriers with myriads of designs of shapes, sizes and composition that involves complex, trial and error based preparation protocols. The digital age brought an information revolution with automated data analysis, machine learning and data mining applied to almost every field of research including drug delivery. Indeed, nanomedicine has benefitted from the use of data science and information science to optimize, standardize, and understand the synthesis, characterization, and biological effects of nanomaterials. This short review will describe several concepts and a few examples of nanoinformatics, including Nano-Quantitative Structure-Activity Relationship (Nano-QSAR), the use of computational methods for predicting different properties of nanomedicine in drug delivery and propose an outlook for the future.     

Two-State Reactivity: Personal Recounting of its Conception and Future Prospects

This essay tells the story of the conception of the Two-State Reactivity (TSR) notion. Since scientific career is part of life's flow, the story blends sub-stories of scientific colleagues and events. This is also a story of a beguiling paradigm, which has started from a puzzling reactivity of the diatomic oxidant FeO⁺, has continued to larger oxidants, like the active species of Cytochrome P450 and of nonheme enzymes, and its extension to reductive processes. Finally, the essay discusses prospects of experimental probing of the reactive spin-state, and of the transition state constitution for these reactions by means of tunneling-augmented kinetic isotope effects.     

A Tale of Two Mounts: The History of Chemistry at the Hebrew University of Jerusalem

This is the story of the establishment of the Hebrew University (HU), and within it, the sub-story of the first school of chemistry in the Land of Israel, from 1923. It spans more than 100 years, from the publication of the pamphlet, Eine Jüdische Hochschule, in 1902, all the way to 2015. The story starts with a dream, almost in the realm of science fiction, the audacious vision of building a university in a stateless and impoverished region, and all the way to an Institute of Chemistry of HU that has served as the mother of chemistry in the State of Israel.     

Capacity-achieving ensembles for the binary erasure channel with bounded complexity

We present two sequences of ensembles of nonsystematic irregular repeat-accumulate (IRA) codes which asymptotically (as their block length tends to infinity) achieve capacity on the binary erasure channel (BEC) with bounded complexity per information bit. This is in contrast to all previous constructions of capacity-achieving sequences of ensembles whose complexity grows at least like the log of the inverse of the gap (in rate) to capacity. The new bounded complexity result is achieved by puncturing bits, and allowing in this way a sufficient number of state nodes in the Tanner graph representing the codes. We derive an information-theoretic lower bound on the decoding complexity of randomly punctured codes on graphs. The bound holds for every memoryless binary-input output-symmetric (MBIOS) channel and is refined for the binary erasure channel.