State Energy Research Articles

Molecular docking and spectroscopic exploration (FT‐IR, FT‐Raman) with HOMO–LUMO, ADMET, and 5,7‐dihydroxy‐2‐(4‐hydroxyphenyl) chroman‐4‐one against lung cancer: A potential uptake B‐RAF inhibitor

AbstractNaringenin has been proven to inhibit cell proliferation, which has anticancer properties. The role of Naringenin molecule in lung cancer and its processes are yet unknown. Naringenin is chemically called as 5,7‐dihydroxy‐2‐(4‐hydroxyphenyl) chroman‐4‐one, which was optimized geometrical parameters analysis such as bond length, bond angle and torsion angle were analyzed from Naringenin by utilizing Gaussian 09 W program. Characterizations of Naringenin analyzed by B3LYP density functional theory with basis set 6–311G (d,p). The energy value of Naringenin molecules are analyzed with (ground state) HOMO value −4.616, LUMO value for −0.169 (first excited state) energies and also predicted by energy cap value is 4.446. ADMET and drug likeness of the title compound was predicted, it's qualified with the Lipinski's rule of five. Naringenin molecular structural changes, distribution and also its reactive site investigated with MEP (Molecular Electrostatic Potential) analyses spans from −0.118eO to 0.118eO. The density of state (DOS) used to know molecular orbital contribution for selected compound. It was determined that Naringenin molecule in the active site of B‐RAF inhibitor (PDB code: 4MNF) has a binding energy of −8.9 based on a docking analysis and conformational changes. From this study, this drug will be expected to undergo essential future chemotherapy agent for lung cancer patient.

Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures.

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [Malone et al., J. Chem. Theory Comput. 19(1), 109-121 (2023)]. This paper outlines the improved modularity and new capabilities implemented in ipie. We highlight the ease of incorporating different trial and walker types and the seamless integration of ipie with external libraries. We enable distributed Hamiltonian simulations of large systems that otherwise would not fit on a single central processing unit node or graphics processing unit (GPU) card. This development enabled us to compute the interaction energy of a benzene dimer with 84 electrons and 1512 orbitals with multi-GPUs. Using CUDA and cupy for NVIDIA GPUs, ipie supports GPU-accelerated multi-slater determinant trial wavefunctions [Huang et al. arXiv:2406.08314 (2024)] to enable efficient and highly accurate simulations of large-scale systems. This allows for near-exact ground state energies of multi-reference clusters, [Cu2O2]2+ and [Fe2S2(SCH3)4]2-. We also describe implementations of free projection AFQMC, finite temperature AFQMC, AFQMC for electron-phonon systems, and automatic differentiation in AFQMC for calculating physical properties. These advancements position ipie as a leading platform for AFQMC research in quantum chemistry, facilitating more complex and ambitious computational method development and their applications.

Qudit-based variational quantum eigensolver using photonic orbital angular momentum states.

Solving the electronic structure problem is a notorious challenge in quantum chemistry and material science. Variational quantum eigensolver (VQE) is a promising hybrid classical-quantum algorithm for finding the lowest-energy configuration of a molecular system. However, it typically requires many qubits and quantum gates with substantial quantum circuit depth to accurately represent the electronic wave function of complex structures. Here, we propose an alternative approach to solve the electronic structure problem using VQE with a single qudit. Our approach exploits a high-dimensional orbital angular momentum state of a heralded single photon and notably reduces the required quantum resources compared to conventional multi-qubit-based VQE. We experimentally demonstrate that our single-qudit-based VQE can efficiently estimate the ground state energy of hydrogen (H2) and lithium hydride (LiH) molecular systems corresponding to two- and four-qubit systems, respectively. We believe that our scheme opens a pathway to perform a large-scale quantum simulation for solving more complex problems in quantum chemistry and material science.

Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals

The utilization of computational solvation models for crystals proves effective in determining the amalgamation of molecular structures within the crystal medium, offering valuable insights into optimized crystal properties. This study focuses on identifying the arrangement of molecular strips within the crystal, crucial for recognizing active planes and the presence of non-linear optical (NLO) properties. To delve into the crystal's intricacies, a computational model was developed, and conformational analysis was conducted to ensure NLO property. The synthesis of the CdSO4-doped L-Valine metallo-organic complex crystal was achieved through the melt-freezing technique. The computational model was constructed to elucidate the formation of sub-planes within a confirmed orthorhombic crystal lattice. Mapping the molecular charge distribution with the dispersion of charge gradient facilitated the identification of chemical potential inhibition and its equipotential nodal domains. The estimation of electron density potential over critical points of the core carbons provided further insights. Chemical dynamics on the electron content of molecules for NLO properties were investigated by screening control parameters. The inelastic scattering ability of heteronuclear bonds for enhancing boosting potential was observed. Interactive frontier orbitals of degenerate energy states were illustrated, and the chemical potential of molecular zones was analyzed in-depth.

Spin-bearing molecules as optically addressable platforms for quantum technologies

Abstract Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solving the outstanding technological problems is however still active. Any physical property presenting two distinct energy states that can be found in a long-lived superposition state can serve as a quantum bit (qubit), the basic information processing unit in quantum technologies. Molecular systems that can feature electron and/or nuclear spin states together with optical transitions are one of the material platforms that can serve as optically addressable qubits. The attractiveness of molecular systems for quantum technologies relies on the fact that molecular structures of atomically defined nature can be obtained in endless diversity of chemical compositions. Crucially, by harnessing the molecular design protocols, the optical and spin (electronic and nuclear) properties of molecules can be tailored, aiding the design of optically addressable spin qubits and quantum sensors. In this contribution, we present a concise and collective discussion of optically addressable spin-bearing molecules – namely, organic molecules, transition metal (TM) and rare-earth ion (REI) complexes – and highlight recent results such as chemical tuning of optical and electron spin quantum coherence, optical spin initialization and readout, intramolecular quantum teleportation, optical coherent storage, and photonic-enhanced optical addressing. We envision that optically addressable spin-carrying molecules could become a scalable building block of quantum hardware for applications in the fields of quantum sensing, quantum communication and quantum computing.

ExoMol line lists – LXII. Ro-vibrational energy levels and line strengths for the propadienediylidene (C3) in its ground electronic state

ABSTRACT Improved opacities are needed for modelling the atmospheres and evolution of cool carbon-rich stars and extra-solar planets; in particular, contributions made by the astrophysically important propadienediylidene (${\mathrm{C}}_{3}$) molecule need, at a minimum, to be determined using a line list which includes all significant transitions in the energy range of interest. We report variational calculations giving ro-vibrational energy levels and corresponding line strengths for $^{12}{\mathrm{C}}_3$, $^{12}{\mathrm{C}}^{13}{\mathrm{C}}^{12}{\mathrm{C}}$, and $^{12}{\mathrm{C}}^{12}{\mathrm{C}}^{13}{\mathrm{C}}$. In the $^{12}{\mathrm{C}}_3$ case, we obtain 2166 503 ro-vibrational state energies $\leqslant$2000 cm−1 for the electronic $\tilde{X}{\, }^{1}{\Sigma _{\rm g}}^{+}$ ground state. Comparison with experiment indicates a maximum error of $\pm 0.03$ ${\rm cm}^{-1}$ in calculated positions of lines involving an upper state energy $\lessapprox$4000 cm−1. For lines with upper state energies $\gtrapprox$4000 cm−1 to have comparable line-position accuracies, conical intersections would need to be accounted for in an adopted potential energy surface. Line lists and associated opacities are provided in the ExoMol data base (http://www.exomol.com).

Utilizing armchair and zigzag nanoribbons for improved detection of SO2 Toxicity with graphene biosensor

Graphene nanoribbons (GNRs), with their distinctive structural and electronic characteristics, offer significant potential for use as biosensors in the detection of sulfur dioxide (SO₂) levels. This study employs Density Functional Theory (DFT) to evaluate the sensitivity of armchair graphene nanoribbons (AGNRs) to SO₂ gas. Specifically, we investigate the influence of SO₂ molecules on the electronic and transport characteristics of both pure and Cr-doped zigzag graphene nanoribbons (ZGNRs) and Cr-doped AGNRs. Key electronic properties, including band structure, adsorption energy, and density of states (DOS), were analyzed following SO₂ adsorption. The results indicate that Cr doping leads to significant changes in the electronic properties of AGNRs upon SO₂ exposure, including alterations in the Fermi surface that result in band separation and the formation of a forbidden band. The adsorption energy of Cr-doped AGNR increased from 0.07 eV (pristine AGNR) to 0.55 eV (Cr-doped AGNR), nearly eight times higher, indicating strong chemisorption of SO₂. These findings suggest that Cr-doped AGNRs exhibit high sensitivity to SO₂, making them promising candidates for gas detection. Furthermore, this study reveals that SO₂ adsorption in the armchair direction results in a more pronounced peak-to-valley ratio compared to the zigzag direction, highlighting distinct characteristics in SO₂ adsorption behavior. These findings could facilitate the development of advanced sensors with improved sensitivity and selectivity for environmental monitoring and safety applications.

Unveiling Mechanism of Temperature‐Dependent Self‐Trapped Exciton Emission in 1D Hybrid Organic–Inorganic Tin Halide for Advanced Thermography

AbstractLead‐free hybrid metal halide phosphors/crystals showing self‐trapped exciton (STE) emission have been recently explored for thermography due to the strong temperature dependence of their photoluminescence (PL) lifetime (τ). However, realizing high‐spatial‐resolution thermography using polycrystalline powders or crystals presents a challenge. Moreover, the underlying mechanism of temperature‐dependent STE remains elusive. Herein, a homogeneous 1D ODASn2I6 (ODA, 1,8‐octanediamine) nm‐scale thin film exhibiting efficient STE emission is investigated. The PL decay shows a strong temperature dependence from 275 K (τ ≈ 1.31 µs) to 350 K (τ ≈ 0.65 µs) yielding a thermal sensitivity of 0.014 K−1. By employing temperature‐dependent transient absorption spectroscopy, detailed information is obtained about the relaxation processes prior to the STE formation. Simultaneous analyses of steady‐state and time‐resolved spectroscopies lead to a self‐consistent model where the thermally activated phonon‐assisted nonradiative pathway explains the temperature dependence of the PL lifetime via a conical intersection between the ground state and STE potential energy surfaces. Finally, a discernible 50 ns variation in PL lifetimes across different heated regimes over a distance of 1.15 mm is successfully demonstrated with fluorescence lifetime imaging microscopy, underscoring the substantial potential of ODASn2I6 thin film for high‐spatial‐resolution thermography.

Nickel/Iridium Metallaphotoredox Catalysis for Allylic C-H Bond Arylation of N-Allyl Heterocycles.

Despite conceptual breakthroughs in dual photoredox- and nickel-catalyzed arylation of radicals, the approach remains largely limited to localized C-centered radicals. Here, we extend it to allylic radicals, focusing on N-allyl heterocycles. Using [Ir(dF(CF3)ppy)2(dtbbpy)]PF6 and NiCl2(dtbbpy) under visible light, we achieve regioselective γ-amino radical arylation, yielding enamines in good yields. In some cases, in situ photoisomerization produces the Z isomer, influenced by the substrate and the triplet state energy of the photocatalyst.

Near-Infrared Room-Temperature Phosphorescence from Monocyclic Luminophores.

Compact luminophores with long emission wavelengths have aroused considerable theoretical and practical interest. Organics with room-temperature phosphorescence (RTP) are also desirable for their longer lifetimes and larger Stokes shifts than fluorescence. Utilizing the low electronic transition energy intrinsic to thiocarbonyl compounds, electron-withdrawing groups were attached to the 4H-pyran-4-thione core to further lower the excited state energies. The resulting mini-phosphors were doped into suitable polymer matrices. These purely organic, amorphous materials emitted near-infrared (NIR) RTP. Having a molar mass of only 162 g·mol-1, one of the phosphors emitted RTP that peaked at 750 nm, with a very large Stokes shift of 15485 cm-1 (403 nm). Thanks to the good processability of the polymer film, light-emitting diodes (LEDs) with NIR emission were easily fabricated by coating doped polymer on ultraviolet LEDs. This work provides an intriguing strategy to achieve NIR RTP using compact luminophores.

Upper Bound for the Ground State Energy of a Dilute Bose Gas of Hard Spheres

We consider a gas of bosons interacting through a hard-sphere potential with radius a\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mathfrak {a}$$\\end{document} in the thermodynamic limit. We derive an upper bound for the ground state energy per particle at low density. Our bound captures the leading term 4πρa\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$4\\pi \\rho \\mathfrak {a}$$\\end{document} and shows that corrections are smaller than Cρa(ρa3)1/2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$C \\rho \\mathfrak {a} (\\rho {{\\mathfrak {a}}}^3)^{1/2}$$\\end{document}, for a sufficiently large constant C>0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$C > 0$$\\end{document}. In combination with a known lower bound, our result implies that the first sub-leading term to the ground state energy of a dilute gas of hard spheres is, in fact, of the order ρa(ρa3)1/2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\rho \\mathfrak {a}(\\rho {{\\mathfrak {a}}}^3)^{1/2}$$\\end{document}, in agreement with the Lee–Huang–Yang prediction.

Near‐Infrared Room‐Temperature Phosphorescence from Monocyclic Luminophores

Compact luminophores with long emission wavelengths have aroused considerable theoretical and practical interest. Organics with room‐temperature phosphorescence (RTP) are also desirable for their longer lifetimes and larger Stokes shifts than fluorescence. Utilizing the low electronic transition energy intrinsic to thiocarbonyl compounds, electron‐withdrawing groups were attached to the 4H‐pyran‐4‐thione core to further lower the excited state energies. The resulting mini‐phosphors were doped into suitable polymer matrices. These purely organic, amorphous materials emitted near‐infrared (NIR) RTP. Having a molar mass of only 162 g·mol‐1, one of the phosphors emitted RTP that peaked at 750 nm, with a very large Stokes shift of 15485 cm‐1 (403 nm). Thanks to the good processability of the polymer film, light‐emitting diodes (LEDs) with NIR emission were easily fabricated by coating doped polymer on ultraviolet LEDs. This work provides an intriguing strategy to achieve NIR RTP using compact luminophores.

Investigation of the Electronic Structure in GaAs/AlxGa1‐xAs Quantum Dots with Four Electrons

AbstractIn this paper, a detailed analysis of the electronic structure of four‐electron quantum dots is performed with finite confinement potential by a modified variational optimization approach based mainly on the quantum genetic algorithm and the Hartree‐Fock‐Roothaan method. For the ground and higher excited configurations, our analysis covers a range of parameters like the average energies of ground and excited states, singlet and triplet state energies, orbital energies, and two‐electron Coulomb and exchange interaction energies. One‐electron kinetic energy, the Coulomb potential energy between electrons and impurity, the confinement potential energy for the electrons, and the probability of finding an electron inside or outside the quantum well are also studied. The results demonstrate that both spatial confinement and the height of the potential barrier have a pronounced effect on all energies in the strong and intermediate confinement regions, but this influence weakens significantly in large dot radii. The most substantial difference between singlet and triplet energies occurs in the 1s22s2p configurations, with this difference decreasing in higher configurations. Significant increases in the 1s and 2s orbital energies are observed at the dot radii where the 2p, 3d, and 4f electrons from the outermost orbit begin to penetrate the well.

Influence of β-Stabilizing Nb on Phase Stability and Phase Transformation in Ti-Zr Shape Memory Alloys: From the Viewpoint of the First-Principles Calculation

In the present study, the effect of the Nb element on the lattice parameters, phase stability and martensitic transformation behaviors of Ti-Zr-based shape memory alloys was extensively investigated using the first-principles calculation. The lattice parameters of both the β parent phase and α′ martensite phase gradually decreased with Nb content increasing. For the α″ martensite phase, the lattice constant (a) gradually increased with the increase in Nb content, whereas the lattice constants (b and c) continuously decreased due to the addition of Nb. Based on the formation energy and density of state, β→α′ martensitic transformation occurred, as the Nb content was not more than 12.5 at.%. However, the Ti-Zr-Nb shape memory alloys with a Nb content higher than 12.5 at.% possessed the β→α″ martensitic transformation. However, both the largest transformation strain and sensitivity of critical stress to temperature (dσ/dT) can be optimized by controlling 12.5 at.% Nb in the Ti-Zr-Nb shape memory alloy, which was favorable to obtaining the largest elastocaloric effect.

Ancillary Ligand-Promoted Charge Transfer in Bis-indole Pyridine Ligand-Based Nickel Complexes.

There is growing demand for the utilization of first-row transition metal complexes in light-driven processes instead of their conventional noble metal counterparts due to the greater sustainability of first-row transition metal complexes. However, their major drawback is the ultrafast lifetime of the electronic excited states of these first-row transition metal complexes, particularly those of d8 square-planar systems such as Ni(II) complexes, wherein low-lying metal-centered (MC) states provide the deactivation pathway. To increase the excited-state lifetime and broaden their applications, it is important to develop sterically bulky, strong field ligands with low-lying π* orbitals and a highly σ-donating nature to augment the energy of MC states. The current strategy relies on synthetically carbene-based ligands, which are substitutionally cumbersome and act as σ-donors only. In this work, we introduce a bis-indole pyridine (H2BIP) ligand framework, whose dianionic congener (BIP) demonstrates the ability to form stronger covalent bonds with a Ni(II) center compared to neutral donors like carbene and its effect on the complex to produce a less distorted excited-state structure. When conjoined with ancillary ligands such as pyridine or lutidine, the BIP ligand orchestrates the formation of low-energy 3CT states, which decay in ∼40 ps.

Energy of functional brain states correlates with cognition in adolescent-onset schizophrenia and healthy persons.

Adolescent-onset schizophrenia (AOS) is rare, under-studied, and associated with more severe cognitive impairments and poorer outcomes than adult-onset schizophrenia. Neuroimaging has shown altered regional activations (first-order effects) and functional connectivity (second-order effects) in AOS compared to controls. The pairwise maximum entropy model (MEM) integrates first- and second-order factors into a single quantity called energy, which is inversely related to probability of occurrence of brain activity patterns. We take a combinatorial approach to study multiple brain-wide MEMs of task-associated components; hundreds of independent MEMs for various sub-systems are fit to 7 Tesla functional MRI scans. Acquisitions were collected from 23 AOS individuals and 53 healthy controls while performing the Penn Conditional Exclusion Test (PCET) for executive function, which is known to be impaired in AOS. Accuracy of PCET performance was significantly reduced among AOS compared to controls. A majority of the models showed significant negative correlation between PCET scores and the total energy attained over the fMRI. Across all instantiations, the AOS group was associated with significantly more frequent occurrence of states of higher energy, assessed with a mixed effects model. An example MEM instance was investigated further using energy landscapes, which visualize high and low energy states on a low-dimensional plane, and trajectory analysis, which quantify the evolution of brain states throughout this landscape. Both supported patient-control differences in the energy profiles. Severity of psychopathology was correlated positively with energy. The MEM integrated representation of energy in task-associated systems can help characterize pathophysiology of AOS, cognitive impairments, and psychopathology.

Infrared Fingerprint and Unimolecular Decay Dynamics of the Hydroperoxyalkyl Intermediate (•QOOH) in Cyclopentane Oxidation.

A transient carbon-centered hydroperoxyalkyl intermediate (•QOOH) in the oxidation of cyclopentane is identified by IR action spectroscopy with time-resolved unimolecular decay to hydroxyl (OH) radical products that are detected by UV laser-induced fluorescence. Two nearly degenerate •QOOH isomers, β- and γ-QOOH, are generated by H atom abstraction of the cyclopentyl hydroperoxide precursor. Fundamental and first overtone OH stretch transitions and combination bands of •QOOH are observed and compared with anharmonic frequencies computed by second-order vibrational perturbation theory. An OH stretch transition is also observed for a conformer arising from torsion about a low-energy CCOO barrier. Definitive identification of the β-QOOH isomer relies on its significantly lower transition state (TS) barrier to OH products, which results in rapid unimolecular decay and near unity branching to OH products. A benchmarking approach is utilized to compute high-accuracy stationary point energies, most importantly TS barriers, for cyclopentane oxidation (C5H9O2), building on higher level reference calculations for ethane oxidation (C2H5O2). The experimental OH product appearance rates are compared with computed statistical microcanonical rates using RRKM theory, including heavy-atom tunneling, thereby validating the computed TS barrier. The results are extended to thermal unimolecular decay rate constants at temperatures and pressures relevant to cyclopentane combustion via master-equation modeling. The various torsional and ring puckering states of the wells and transition states are explicitly considered in these calculations.

Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy Calculations.

An implementation of stochastic resolution of identity to the CC2 (sRI-CC2) ground state energy followed by triplet excitation energy calculations is presented. A set of stochastic orbitals is introduced to further decouple the expensive 4-index electron repulsion integrals on the basis of RI approximation. A Laplace transformation of the orbital energy difference denominators into numerical summations is adopted to obtain a third-order overall scaling. We select a series of hydrogen dimer chains with nearly thousands of electrons, as well as some other molecules, for sRI-CC2 energies and test the accuracy and time consumption in comparison with those of RI-CC2. Our sRI-CC2 results reproduce a modest agreement with the RI-CC2 in Q-Chem program package and it allows a steep scaling reduction from O(N5) to O(N3). Besides, the unrestricted sRI-CC2 calculations also fit well with the restricted results. Thus, our sRI-CC2 implementation of ground state energy and triplet excitation energy provides a cost-efficient alternative approach, especially for some large-sized systems.

Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction.

Weaker than ionic and covalent bonding, van der Waals (vdW) interactions can have a significant impact on structure and function of molecules and materials, including stabilities of conformers and phases, chemical reaction pathways, electro-optical response, electron-vibrational dynamics, etc. Metal halide perovskites (MHPs) are widely investigated for their excellent optoelectronic properties, stemming largely from high defect tolerance. Although MHPs are primarily ionic compounds, we demonstrate that vdW interactions contribute ∼5% to the total energy, and that static, dynamics, electronic and optical properties of point defects in MHPs depend significantly on the vdW interaction model used. Focusing on widely studied CsPbBr3 with the common Br vacancy and interstitial defects, we compare the PBE, PBE+D3, PBE+TS, PBE+TS/HI and PBE+MBD-NL models and show that vdW interactions strongly alter the global and local geometric structure, and change the fundamental bandgap, midgap state energies and electron-vibrational coupling. The vdW interaction sensitivity stems from involvement of heavy and highly polarizable chemical elements and the soft MHP structure.

Cu−based bimetallic sites' p-d orbital hybridization promotes CO asymmetric coupling conversion to C2 products

Hampered by sluggish C−C coupling kinetics, the low selectivity and efficiency have limited industrial applications of CO2 reduction into valuable multi-carbon products. A direct coupling of CO molecules or their coupling after hydrogenation, followed by the final synthesis of C2 products, can help to overcome these limitations potentially. In this study, a detailed high-throughput screening of bimetallic site catalysts comprising copper (Cu) and 28 other metal (M) atoms was conducted. The metal atoms Cu and M were anchored on a carbon nanotube (CNT) with six nitrogen (N6) defects (CuMN6@CNT), which possesses effective dual active sites for C−C coupling. The calculated results demonstrate that the CuGaN6@CNT catalyst exhibited favorable selectivity, with low theoretical overpotentials of −0.23 and −0.34 eV for ethanol and ethylene, respectively, surpassing most reported catalysts. The synergistic effect of Ga and Cu sites, along with their p-d states hybridization, results in an enhancement of Cu's d state dispersion and energy barriers reduction for C−C coupling. Additionally, the strain effect of the substrate CNT exhibits a direct correlation with the catalytic performance of CuGaN6@CNT by adjusting the d-band center of the Cu site and p-band center of the Ga site. These findings provide a novel insights into the electrocatalytic reduction of CO into valuable C2 products using bimetallic single atom catalyst, offering significant guidance for future research endeavors in this field.