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Twisted trees and inconsistency of tree estimation when gaps are treated as missing data – The impact of model mis-specification in distance corrections

Abstract

Not specified

Authors: Emily Jane McTavish, Mike Steel, Mark T. Holder

Date Published: 1st Dec 2015

Publication Type: Journal

Conservation and Role of Electrostatics in Thymidylate Synthase

Abstract

Not specified

Authors: Divita Garg, Stephane Skouloubris, Julien Briffotaux, Hannu Myllykallio, Rebecca C. Wade

Date Published: 1st Dec 2015

Publication Type: Journal

Nuclear robustness of the r process in neutron-star mergers

Abstract

Not specified

Authors: Joel de Jesús Mendoza-Temis, Meng-Ru Wu, Karlheinz Langanke, Gabriel Martínez-Pinedo, Andreas Bauswein, Hans-Thomas Janka

Date Published: 1st Nov 2015

Publication Type: Journal

Theory and Practice of Uncommon Molecular Electronic Configurations

Abstract (Expand)

The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the … molecule's set of orbitals. Organic molecules that have open‐shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up‐and‐coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open‐shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non‐aufbau orbital configurations. In such quasi‐closed‐shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review.

Authors: Ganna Gryn'ova, Michelle L. Coote, Clemence Corminboeuf

Date Published: 1st Nov 2015

Publication Type: Journal

Short Tree, Long Tree, Right Tree, Wrong Tree: New Acquisition Bias Corrections for Inferring SNP Phylogenies

Abstract

Not specified

Authors: Adam D. Leaché, Barbara L. Banbury, Joseph Felsenstein, Adrián nieto-Montes de Oca, Alexandros Stamatakis

Date Published: 14th Oct 2015

Publication Type: Journal

When the Label Matters: Adsorption of Labeled and Unlabeled Proteins on Charged Surfaces

Abstract

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Authors: Julia Romanowska, Daria B. Kokh, Rebecca C. Wade

Date Published: 14th Oct 2015

Publication Type: Journal

Clustering of Complex Data-Sets Using Fractal Similarity Measures and Uncertainties

Abstract

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Authors: Maximilian Hoecker, Kai Lars Polsterer, Sven Dennis Kugler, Vincent Heuveline

Date Published: 1st Oct 2015

Publication Type: InProceedings

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