In our previous report, we introduced a new version of Fermion coupled coherent states method (FCCS) which was especially suited for simulating the first symmetric spatial electronic state of two-electron systems. In this manuscript, we report a complementary version for FCCS method to simulate both of the first symmetric and antisymmetric spatial electronic states of two-electron systems. Moreover, the Gram-Schmidt orthogonalization process is employed to reach the excited states of the system. We apply this FCCS method and the original coupled coherent state method to simulate the energy of different electronic states of H2 and H2+, respectively. The results for the energy of computed electronic states of H2 and H2+ show a pretty good consistency with the exact values. © 2017 Wiley Periodicals, Inc.
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http://dx.doi.org/10.1002/jcc.25133 | DOI Listing |
Chemphyschem
January 2025
Western University, Chemistry, 1151 Richmond St, N6A5B7, London, CANADA.
Graphene quantum dots (GQDs) have emerged as promising materials for electrochemiluminescence (ECL) applications due to their unique optical and electronic properties. In this study, GQDs were synthesized via electrochemical exfoliation of graphite in a constant current density mode, enabling scalable production with controlled size and surface functionalization. GQDs-4 and GQDs-20, synthesized at applied current densities of 4 mA/cm2 and 20 mA/cm2 to the graphite electrode, respectively, were investigated on roles of surface states and exciplex dominated aggregation-induced emission (AIE) in their ECL performance.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, KP, Pakistan.
Context: The structural stability, ground state magnetic order, electronic, elastic and thermoelectric properties of NdMn in the C15, C14 and C36 polytypic phases is investigated. The magnetic phase optimization and magnetic susceptibility reveal that NdMn is antiferromagnetic (AFM) in C36 phase; and paramagnetic (PM) in C14 and C15 phases respectively. The band profiles and electrical resistivity show the metallic nature in all these polytypic phases and reveal that the C36 phase possesses smaller resistivity.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Industrial and Molecular Pharmaceutics, Purdue University, West Lafayette, Indiana 47907, United States.
Drug-drug interaction can lead to diminished therapeutic effects or increased toxicity, posing significant risks, especially in polypharmacy, and cytochrome P450 plays an indispensable role in this interaction. Cytochrome P450, responsible for the metabolism and detoxification of most drugs, metabolizes about 90% of Food and Drug Administration-approved drugs, making early detection of potential drug-drug interactions. Over the years, in-silico modeling has become a valuable tool for predicting drug-drug interactions.
View Article and Find Full Text PDFAcc Chem Res
January 2025
The Department of Chemistry, State University of New York at Binghamton, Binghamton, New York 13902, United States.
ConspectusIn the search for efficient and selective electrocatalysts capable of converting greenhouse gases to value-added products, enzymes found in naturally existing bacteria provide the basis for most approaches toward electrocatalyst design. Ni,Fe-carbon monoxide dehydrogenase (Ni,Fe-CODH) is one such enzyme, with a nickel-iron-sulfur cluster named the C-cluster, where CO binds and is converted to CO at high rates near the thermodynamic potential. In this Account, we divide the enzyme's catalytic contributions into three categories based on location and function.
View Article and Find Full Text PDFPacing Clin Electrophysiol
January 2025
Department of Cardiology, Health Science University, Gazi Yaşargil Training and Research Hospital, Diyarbakır, Turkey.
Background: Globally, the number of cardiac implantable electronic devices (CIEDs) is increasing. In our study, we aimed to investigate whether CHADS-VASc and RCHADS-VASc scores are predictive of CIED-related complications.
Methods: Our investigation was carried out with a multicenter retrospective design.
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