Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis by Jesús Francisco Monzón-Bensojo, Manuel A. Flores-Hidalgo, Diana Barraza-Jiménez

“…The evaluated electronic properties at the gas phase included (a) energies such as HOMO-LUMO band gap (H-L, ranging from 2.168 to 2.504 eV), adiabatic ionization potential (I, ranging from 5.964 to 7.207 eV), and adiabatic electronic affinity (A, ranging from 2.176 to 2.741 eV); (b) global chemical reactivity indexes such as electronegativity (χ, ranging from 4.121 to 4.974 eV), hardness (η, ranging from 1.812 to 2.233 eV), electrophilicity index (ω, ranging from 4.365 to 5.541 eV), and electroaccepting-electrodonating powers (ω+, ranging from 1.671 to 2.115 eV, and ω−, ranging from 4.375 to 5.273 eV); (c) electron-hole reorganization energies (λ, ranging from 0.225 to 0.519 eV and ranging from 0.168 to 0.425 eV, respectively) and electron-hole extraction potentials (EEP, ranging from 2.570 to 2.966 eV, and HEP, ranging from 5.538 to 7.012 eV, respectively); and (d) local chemical reactivity indexes like condensed Fukui functions (fk), condensed dual descriptor (f2r), and condensed local softness (sk). …”
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Model and Stability Analysis of a Flexible Bladed Rotor

“…From an energetic approach based on the complete energies and potentials for Euler-Bernoulli beams, a system of equations is derived, in the rotational frame, for the rotor. …”
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Timing, sequence, duration and rate of deformation in fold-and-thrust belts: a review of traditional approaches and recent advances from absolute dating (K–Ar illite/U–Pb calcite)... by Lacombe, Olivier, Beaudoin, Nicolas Emmanuel

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The Consequences of an Embargo on Russian Gas by Veronika Grimm, Andreas Löschel, Karen Pittel

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Simulating toponium formation signals at the LHC by Benjamin Fuks, Kaoru Hagiwara, Kai Ma, Ya-Juan Zheng

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Nonlinear Methodologies for Identifying Seismic Event and Nuclear Explosion Using Random Forest, Support Vector Machine, and Naive Bayes Classification by Longjun Dong, Xibing Li, Gongnan Xie

“…Twenty earthquakes and twenty-seven explosions with nine ratios of the energies contained within predetermined “velocity windows” and calculated distance are used in discriminators. …”
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AuCu@Pt Nanoalloys for Catalytic Application in Reduction of 4-Nitrophenol by Sadia Mehmood, Naveed Kausar Janjua, Farhat Saira, Hicham Fenniri

“…The rate constants of the catalyzed reaction at room temperature, activation energies, and entropies of activation of reactions catalyzed by the AuCu@Pt core-shell NSs are found to have different values to those of the pure metal NSs. …”
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Hole Transfer and the Resulting DNA Damage by Chryssostomos Chatgilialoglu, Andrea Peluso

“…We will discuss the oxidation free energies of the four nucleobases and the electron detachment from DNA, influenced by specific interactions like hydrogen bonding and stacking interactions with neighboring sites in the double strand. …”
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Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution by Mihai V. Putz

“…Three approximation levels of Koopmans' theorem are explored and applied: the first referring to the inner quantum behavior of the orbitalic energies that depart from the genuine ones in Fock space when the wave-functions' Hilbert-Banach basis set is specified to solve the many-electronic spectra of spin-orbitals' eigenstates; it is the most subtle issue regarding Koopmans' theorem as it brings many critics and refutation in the last decades, yet it is shown here as an irrefutable “observational” effect through computation, specific to any in silico spectra of an eigenproblem; the second level assumes the “frozen spin-orbitals” approximation during the extracting or adding of electrons to the frontier of the chemical system through the ionization and affinity processes, respectively; this approximation is nevertheless workable for great deal of chemical compounds, especially organic systems, and is justified for chemical reactivity and aromaticity hierarchies in an homologue series; the third and the most severe approximation regards the extension of the second one to superior orders of ionization and affinities, here studied at the level of chemical hardness compact-finite expressions up to spectral-like resolution for a paradigmatic set of aromatic carbohydrates.…”
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Attosecond metrology of vacuum-ultraviolet high-order harmonics generated in semiconductors via laser-dressed photoionization of alkali metals by Arjun Nayak, Debobrata Rajak, Balázs Farkas, Camilio Granados, Philipp Stammer, Javier Rivera-Dean, Theocharis Lamprou, Katalin Varju, Yann Mairesse, Marcelo F. Ciappina, Maciej Lewenstein, Paraskevas Tzallas

“…This source opens new spectral windows for attosecond spectroscopy, enabling studies of bound-state dynamics in natural systems with low ionization energies, while facilitating the generation of non-classical entangled light states in the visible-VUV.…”
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Recent results from NA61/SHINE by Rybicki Andrzej

“…Particular attention is devoted to (1) the first-ever direct measurement of open charm production in nucleus-nucleus collisions at SPS energies (2) the difference observed between charged and neutral meson production in Ar+Sc reactions, up to now not understood by existing models, and (3) the importance of baseline effects in the search for the critical point of strongly interacting matter.…”
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Synthesis and Oxidation ofCobalt(II) Pheophytin-α Complex by Ezekiel D. Dikio, David A. Isabirye

“…The presence of cobalt as the central metal ion increases the energies of the chlorophyll main absorption transitions. …”
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A Study of CO2 Methanation over Ni-Based Catalysts Supported by CNTs with Various Textural Characteristics by Yanyan Feng, Wen Yang, Wei Chu

“…Based on Arrhenius formula, activation energies of the catalysts were calculated and were found decreased for Ni/CNTs-A and Ni/CNTs-E.…”
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Determination of 4-Methylimidazole in Ammonia Caramel Using Gas Chromatography–Tandem Mass Spectrometry (GC-MS/MS) by Martyna N. Wieczorek, Krzysztof Przygoński, Henryk H. Jeleń

“…Triple quadrupole GC-MS system was used for this study. The collision energies were optimized for MRM mode. The detection (LOD) and quantification limits (LOQ) of the elaborated method were 17 and 37.8 μg kg−1, respectively, repeatability was <15% RSD for analyzed caramel samples, and the recovery for 4-MeI was 101%. …”
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Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria by Maria, Khurshid Ayub

“…These quantitative estimates of aromaticities of five membered heterocycles are also comparable to those from aromatic stabilization energies. The quantification of aromaticity through energetic, magnetic, and structural criteria can deliver the similar inferences provided that suitable reference systems are chosen.…”
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Computational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin by Andrea Fabara, Sebastián Cuesta, Fernanda Pilaquinga, Lorena Meneses

“…In this project, the interaction between silver nanoparticles and the lipid layer of the skin was studied in order to know how nanoparticles behave when they are in contact with the skin. Energies of the silver nanoparticles were calculated through the optimization of silver clusters using density functional theory implemented in the Gaussian program 09W. …”
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1,5-Dichloroethanoanthracene Derivatives As Antidepressant Maprotiline Analogs: Synthesis, DFT Computational Calculations, and Molecular Docking by Mujeeb A. Sultan, Renjith Raveendran Pillai, Eman Alzahrani, Ahmed A. Alsofi, Sadam A. Al-Qadhi, Rami Adel Pashameah

“…Density functional theory calculations were performed to identify the possible isomers of the intermediate compound aldehyde 2; these calculations were in good agreement with experimental results where aldehyde 2 could exist in three isomers with comparable energies. In addition, the side chain of this aldehyde 2 was extended via the Wittig reaction to obtain the unsaturated ester 5 that was subjected to selective olefinic catalytic hydrogenation to obtain the corresponding saturated ester 6. …”
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Pharmacological Profile of Quinoxalinone by Youssef Ramli, Ahmed Moussaif, Khalid Karrouchi, El Mokhtar Essassi

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“We must dig our trenches, and win or die”: Voltairine de Cleyre’s Transnational Anarchism by Rita Filanti

“…De Cleyre cross-fertilized anarchist ideas from overseas with the most rebellious energies of the national mind. In this way, the nation and transnationalism do not appear as alternatives, but as complementary with, and implicated in, one another. …”
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Material Sputtering with a Multi-Ion Species Plasma Focused Ion Beam by Valerie Brogden, Cameron Johnson, Chad Rue, Jeremy Graham, Kurt Langworthy, Stephen Golledge, Ben McMorran

“…In this paper, we present the results of a four-material study from five different ion species at varying beam energies. This, of course, is a small sampling of the enormous variety of potential specimen and ion species combinations. …”
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