Article
Physics, Multidisciplinary
Masoud Mansouri, David Casanova, Peter Koval, Daniel Sanchez-Portal
Summary: The study investigates the characterization of magnetic materials by describing systems with unpaired electrons using the G (0) W (0) correction method. The results show that the G (0) W (0) correction provides accurate ionization energy values for open-shell systems when compared to high-level ab initio methods. Additionally, the capability of the GW model to reproduce correct energy ordering of molecular spin-orbitals is evaluated.
NEW JOURNAL OF PHYSICS
(2021)
Article
Biochemical Research Methods
Deyber Arley Vargas Medina, Juliana Soares da Silva Burato, Joao Victor Basolli Borsatto, Fernando Mauro Lancas
Summary: A 25 μm i.d x 1.2 m length PS-DVB porous layer open tubular column (PLOT) was prepared and assessed in the configuration of a nano liquid chromatography coupled to an electron ionization mass spectrometry system (OT-nanoLC-EI-Ms). The system demonstrated competitive applicability in separating non-amenable ESI compounds, such as polyaromatic hydrocarbons (PAHs) and non-amenable GC compounds such as thermolabile pesticides. With excellent chromatographic performance, the PLOT columns can work under more compatible EI-detection conditions.
JOURNAL OF CHROMATOGRAPHY A
(2022)
Article
Optics
Yangyang Guo, Anastasia Borschevsky, Ephraim Eliav, Lukas F. Pasteka
Summary: Theoretical calculations were conducted using the Dirac-Coulomb-Breit relativistic coupled cluster method to predict the electron affinities and ionization potentials of the superheavy element nihonium (Nh) and its lighter homologues In and Tl. The calculations for In and Tl agreed with experimental measurements. For Nh, where experimental data is not available, the predicted ionization potential is 7.569(48) eV and the electron affinity is 0.776(30) eV.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Chemistry, Physical
Tingting Zhao, Megan Simons, Devin A. Matthews
Summary: In this study, we extend the least-squares tensor hypercontraction (LS-THC) method to open-shell systems by employing diagrammatic techniques and explicit spin summation. The resulting LS-THC-MP2 and LS-THC-MP3 methods exhibit high accuracy and robustness in studying the reactivity of open-shell species, while significantly reducing computational complexity and costs.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Engineering, Chemical
Che-Ryong Lim, Jong-Won Choi, Yeoung-Sang Yun, Chul-Woong Cho
Summary: The study focused on separating palladium and platinum from acidic solutions using 15 hydrophobic ionic liquids. It considered two cases: efficient separation from single metal solutions and selective separation from mixed solutions. Experimental and theoretical comparisons showed that different ILs have varying extraction efficiencies for Pd and Pt, and toxicity is an important factor in determining the optimal choice for sustainable development.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Qianli Ma, Hans-Joachim Werner
Summary: The study introduces explicitly correlated open-shell pair natural orbital local coupled-cluster methods with additions of explicit correlation and perturbative triples corrections, demonstrating accuracy comparable to canonical calculations within small errors. The use of appropriate approximations can effectively reduce computational complexity while maintaining accuracy in challenging cases.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Leonard R. Maurer, Markus Bursch, Stefan Grimme, Andreas Hansen
Summary: Density functional approximations perform well in main-group chemistry but lack benchmark data for transition metal chemistry. The ROST61 benchmark set provides accurate reference values for reactions of open-shell single-reference transition metal complexes, improving the understanding in this area and guiding the development of new DFAs and electronic structure methods.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Biochemical Research Methods
Mathias H. Linden, H. Bernhard Linden, Juergen H. Gross
Summary: Field ionization, field desorption, and liquid injection field desorption/ionization offer soft positive ionization for analytes in gaseous or condensed phase, while negative-ion mode remains rare but promising, particularly in the case of LIFDI. This study demonstrates the potential of negative-ion mode in modern mass spectrometry, showcasing successful application on a variety of compounds including ionic liquids, polymers, and anionic surfactants.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Editorial Material
Mechanics
Zhengxiong Chen, Bin Qin, Qingshan Wang, Rui Zhong, Ailun Wang
Summary: The first order shear deformation theory (FSDT) is used to formulate a generalized model of laminated open cylindrical shell coupled with rectangular plates (LOSPS). The characteristics of free vibration and steady state response of the combination are investigated. The technique of artificial springs is used to simulate the coupling relationships between the adjacent substructures and boundary edges, and the specific coupling formulas between the adjacent substructures are presented. Then, an improved Fourier series is introduced for the displacement admissible functions of LOSPS, and the unknown coefficients of the displacement components are derived with the Rayleigh-Ritz method. The proposed method demonstrates convergence and good accuracy through numerical examples. Comprehensive vibration analyses are implemented to study the influence mechanism of key parameters, obtaining new results. This innovative work can serve as a reference for related research.
COMPOSITE STRUCTURES
(2022)
Article
Chemistry, Multidisciplinary
Max Schuetz, Christian Gemel, Maximilian Muhr, Christian Jandl, Samia Kahlal, Jean-Yves Saillard, Roland A. Fischer
Summary: The study explored cluster growth reactions in the system [Cu-5](Mes)(5) + [Al-4](Cp*)(4) and successfully isolated intermediates [Cu4Al4](Cp*)(5)(Mes) and [Cu2Al](Cp*)(3), which were shown to be crucial in the formation of larger clusters such as [Cu7Al6](Cp*)(6), [HCu7Al6](Cp*)(6), and [Cu8Al6](Cp*)(6). The radical nature of the open-shell superatomic [Cu7Al6](Cp*)(6) cluster 3 is reflected in its reactivity towards addition of one Cu core atom leading to the closed shell superatom [Cu8Al6](Cp*)(6), demonstrating its unique properties in activation reactions.
Article
Chemistry, Physical
Nils Herrmann, Michael Hanrath
Summary: In spin-adapted open-shell coupled cluster theory, multiple sets of non-orthogonal and orthogonal spin-adapted substitution operators were generated and used in consecutive CI and CC calculations. The results indicated that CC calculations involving fewer spectators lead to more accurate results. Spin completeness was found to be of great importance in ensuring accurate calculation results.
Article
Chemistry, Physical
N. Chaabene, J. Zhang, M. Turmine, E. Kurchavova, V. Vivier, F. Cuevas, M. Mateos, M. Latroche, J. Monnier
Summary: This work investigates the physicochemical properties of different ionic liquids (ILs) and their mixtures with acids or bases, which have the potential to be used as electrolytes in protonic batteries. The electrochemical properties of these ILs are studied using an AB(5)-type compound as the negative electrode in a half-cell configuration. The results show that [Pyrr][Ac] IL exhibits a discharge capacity of 221 mAh/g at a low charge/discharge overpotential, and stable cycling performance with an enlarged electroactivity window of 2.2 V compared to KOH.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Vinod Kumar
Summary: Ionic liquids (ILs) provide a unique solvation environment due to their ionic nature, affecting the photophysical properties of 2-Naphthoic acid (2NA) in different IL-based media. The fluorescence emission from 2-Naphthoate anion can be influenced by the presence of [bmim](+) cation in ILs, leading to quenching or complex formation. Specific conditions, such as pH levels and buffer solutions, can also impact the fluorescence behavior of 2-Naphthoic acid in ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Petra Walter, Olaf Hubner, Elisabeth Kaifer, Hans-Jorg Himmel
Summary: In this study, the PCET reactivity of a series of 1,4-bisguanidino-benzenes with varying redox potentials and proton affinities was evaluated and successfully applied in various oxidative aryl-aryl coupling reactions. The compounds were sorted based on their PCET reactivity through comparative experiments and quantum-chemical calculations, showcasing their potential as valuable alternatives to traditional high-potential benzoquinones in synthetic chemistry.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Monika Biela, Andrea Kleinova, Erik Klein
Summary: Phenolic acids, including benzoic and cinnamic acid derivatives, and their carboxylate anions, were studied for their thermodynamics in primary antioxidant action. The study found that these substances have potential thermodynamic feasibility in scavenging free radicals, and the demethylation of methyl groups may affect their radical scavenging activity.
Article
Chemistry, Multidisciplinary
Michal Novotny, Matus Dubecky, Frantisek Karlicky
Summary: This paper investigates the accuracy of different DFT-based computational approaches in calculating the equilibrium lattice constants and exfoliation energy of hexagonal boron nitride (h-BN). The results are compared with experiments and reference QMC calculations to evaluate the accuracy of these computational methods.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega
Summary: The charge transfer dynamics in asymmetrically substituted indenotetracene molecules upon photo-excitation were investigated using real-time time-dependent density functional theory simulations. The study found that the electron-donating character of the substituents affects the overall electronic energy spacing and ultrafast charge transfer dynamics.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Vasilii Korotenko, Hendrik Zipse
Summary: The stability of various radicals and molecules has been studied using different theoretical methods, and good correlations between theoretical calculations and experimental results have been found. The effects of hydrogen bonding interactions on the stability of oxygen-centered radicals have also been investigated.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Oleg Egorov, Michael Rey, Dominika Viglaska, Andrei V. Nikitin
Summary: In this work, the rovibrational energy levels of four isotopologues of methylene were calculated using a new accurate ab initio potential energy surface. The accuracy of the calculations was improved by considering scalar relativistic effects, DBOC, and high-order electronic correlations. For the first time, all available experimental rovibrational transitions were reproduced with high accuracy, without any empirical corrections.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)