Crystal and Molecular Structure of Bis(2,2-diphenyl-N-(di-n-propylcarbamothioyl) acetamido)copper(II) Complex by Hakan Arslan, Ulrich Flörke, Demet Sezgin Mansuroglu

“…The crystal structure confirms that the complex is a mononuclear copper(II) complex and the 2,2-diphenyl-N-(di-n-propyl-carbamothioyl)acetamide ligand is a bidentate chelating ligand, coordinating to the copper atom through the thiocarbonyl and carbonyl groups. …”
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Synthesis, Crystal Structures, and DNA Binding Properties of Zinc(II) Complexes with 3-Pyridine Aldoxime by Konstantis F. Konidaris, Rigini Papi, Eugenia Katsoulakou, Catherine P. Raptopoulou, Dimitrios A. Kyriakidis, Evy Manessi-Zoupa

“…The ZnII ion is five-coordinated, surrounded by four oxygen atoms of two acac- moieties and by the pyridyl nitrogen atom of the (3-py)CHNOH ligand. …”
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Impact of ionomers on porous Fe-N-C catalysts for alkaline oxygen reduction in gas diffusion electrodes by Jinjie Zhu, Angus Pedersen, Simon Kellner, Robert D. Hunter, Jesús Barrio

“…Iron coordinated in nitrogen-doped carbon (Fe-N-C) single atom electrocatalysts offer the best Pt-free ORR activities. …”
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SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study by Poonam Parkar, Ajay Chaudhari, Mahadev Rangnath Sonawane, Balasaheb Jijaba Nagare

“…Fukui function calculations further show that silicon atom plays a pivotal role by donating electrons to both, the adjacent carbon atoms and the SO₂ molecule. …”
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MultiChem: predicting chemical properties using multi-view graph attention network by Heesang Moon, Mina Rho

“…In our model, graph attention layers are employed to effectively capture essential local structures by jointly considering atom and bond features, while multi-head attention layers extract important global features. …”
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Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation by Farnaz Salehi, Leila Emami, Zahra Rezaei, Soghra Khabnadideh, Behnaz Tajik, Razieh Sabet

“…The triazole moiety of ligand F13 pointed to HEM group in lanestrol 14-α demethylase site and coordinated to Fe of HEM through its N4 atom. Also, there was a convenient relevance between QSAR and docking results. …”
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Twinning and stacking fault-induced precipitation in an aluminum alloy by Yabo Fu, Vahid Yousefi Mehr, Mohammad Reza Toroghinejad, Xizhang Chen, Jinchuan Jie, Shijie Zhu

“…The creation of twinning adjacent to precipitates and precipitates increased in stacking fault as the atomic layers transformed into closely packed precipitates are observed in sequence.…”
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XPS-Characterization of Heterometallic Coordination Compounds with Optically Active Ligands by Yenny Ávila-Torres, Lázaro Huerta, Noráh Barba-Behrens

“…In comparison with the homotrinuclear copper(II) compound [Cu3(S,S(+)cpse)3(H2O)3]·8H2O reported previously, the substitution of a copper(II) atom by one cobalt(II) ion gave place to a heterotrinuclear compound 1, which presents ferromagnetic-antiferromagnetic behaviour. …”
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Conformational Dynamics of Mitochondrial Inorganic Pyrophosphatase hPPA2 and Its Changes Caused by Pathogenic Mutations by Ekaterina Bezpalaya, Svetlana Kurilova, Nataliya Vorobyeva, Elena Rodina

“…The current work describes the conformational dynamics of a structural model of human mitochondrial pyrophosphatase hPPA2 using molecular dynamics simulation, all-atom principal component analysis, and coarse-grained normal mode analysis. …”
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Facile and Promising Method for Michael Addition of Indole and Pyrrole to Electron-Deficient trans-β-Nitroolefins Catalyzed by a Hydrogen Bond Donor Catalyst Feist’s Acid and Preli... by Abdullah M. A. Al Majid, Mohammad Shahidul Islam, Assem Barakat, Mohamed H. M. Al-Agamy, Mu. Naushad

“…The method is general, atom-economical, convenient, and eco-friendly and could provide excellent yields and regioselectivities. …”
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Effects of Re on Vacancy Mobility in a Ni-Re System: An Atomistic Study by Nuttapong La-ongtup, Suttipong Wannapaiboon, Piyanut Pinyou, Worawat Wattanathana, Yuranan Hanlumyuang

“…Our findings demonstrate that even in the low-concentration limit, Re solute atoms continue to play a crucial role in the mobility of the vacancies.…”
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Exploring the Novel Continuum-Cancellation Leal-Method for the Approximate Solution of Nonlinear Differential Equations by Hector Vazquez-Leal

“…Furthermore, we present the application of CCLM in several examples: Thomas–Fermi singular equation for the neutral atom, magnetohydrodynamic flow of blood in a porous channel singular boundary-valued problem, and a system of initial condition differential equations to model the dynamics of cocaine consumption in Spain. …”
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Selected properties of phosphorus dendrimers: green approaches to catalysis by Caminade, Anne-Marie, Maraval, Valérie

“…This review describes the synthesis of polyphosphorhydrazone (PPH) dendrimers, which are highly branched macromolecules, having a phosphorus atom at each branching point. The properties of these PPH dendrimers in the field of catalysis are then described. …”
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Anti-Markovnikov hydroallylation reaction of alkenes via scandium-catalyzed allylic C‒H activation by Shiyu Wang, Lichao Ning, Tao Mao, Yuqiao Zhou, Maoping Pu, Xiaoming Feng, Shunxi Dong

“…This protocol provides a straightforward and atom-efficient route for the synthesis of valuable chain elongated internal alkenes (65 examples, up to 99% yield, > 19:1 E/Z ratio). …”
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Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics. by Md Nayab Sulaimani, Shazia Ahmed, Farah Anjum, Taj Mohammad, Anas Shamsi, Ravins Dohare, Md Imtaiyaz Hassan

“…Finally, selected molecules underwent extensive all-atom molecular dynamics (MD) simulations for a time duration of 200 nanoseconds. …”
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Effects of milling temperature and time on phase evolution of Ti-based alloy by Kristaly F., Sveda M., Sycheva A., Miko T., Racz A., Karacs G., Janovszky D.

“…The amount and the cell parameters of the Sncontaining phases were different for the two milling experiments because the diffusion coefficients of the Sn atom differed to a large extent.…”
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Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study by Gaohong Zhai, Shuai Shao, Shaomei Wu, Yibo Lei, Yusheng Dou

“…The main simulation results show that one pathway involves hydrogen out-of-plane (HOOP) torsion of phenyl ring nearby N atom in 254 fs on the excited state and the isomerization from cis- to trans-SP that is complete in about 10 ps on the ground state after the electron transition πσ*; the other dominate pathway corresponds to the ring-opening reaction of trans-SP to form the most stable merocyanine (MC) product. …”
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QSPR Analysis of Some Alzheimer’s Compounds via Topological Indices and Regression Models by Muhammad Shoaib Sardar, Khalil Hadi Hakami

“…The present study found that the topological indices Randic index R, first Zagreb index M1, and atom-bond connectivity index ABC provide valuable insights into the structure-activity relationships of different drugs and help in designing more effective combinations for treating Alzheimer’s disease.…”
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N-Heterocyclic Germylenes: Structural Characterisation of Some Heavy Analogues of the Ubiquitous N-Heterocyclic Carbenes by Christopher A. Dodds, Alan R. Kennedy, Mark D. Spicer

“…The major geometrical difference observed, as expected, was the bond angle around the divalent group 14 atom. The N-Ge-N bond angle was 83.6° for compound 2 versus the N-C-N bond angle of 101.4° for IMes. …”
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Mixed Ligand Complexes of N-Methyl-N-phenyl Dithiocarbamate: Synthesis, Characterisation, Antifungal Activity, and Solvent Extraction Studies of the Ligand by Anthony C. Ekennia, Damian C. Onwudiwe, Cyril Ume, Eno E. Ebenso

“…The infrared spectra showed that symmetrical bidentate coordination occurred with the dithiocarbamate moiety through the sulfur atoms, while neutral monodentate coordination occurred through the nitrogen atom for the pyridine molecule in the complexes. …”
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