International Journal of Quantum Chemistry

Article	Citations
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients	91
Molecular trees with extremal values of Sombor indices	53
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19	53
Topological indices and QSPR modeling of some novel drugs used in the cancer treatment	52
A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐	47
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds	41
Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2	40
A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history	40
The strength of a chemical bond	39
Machine learning lattice parameters of monoclinic double perovskites	37
Global optimization of chemical cluster structures: Methods, applications, and challenges	37
Electronic and thermo‐physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials	37
Molecular representations for machine learning applications in chemistry	35
Quantum computational quantification of protein–ligand interactions	30
More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbons	30
Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules	29
Structural defects in graphene quantum dots: A review	28
The expected values for the Gutman index, Schultz index, and some Sombor indices of a random cyclooctane chain	28
Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study	27
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces	27
Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations	27
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver	26
The role of quantum chemistry in covalent inhibitor design	26
Li‐decorated Al2C monolayer as a potential template for hydrogen storage: A first‐principles perspective	26
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods	25

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl3‐type aluminides	25
SVECV‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers	22
Exploring the potential of tetraazaacene derivatives as photovoltaic materials with enhanced photovoltaic parameters	22
Quantitative structure–property relationship of Ev‐degree and Ve‐degree based topological indices : physico‐chemical properties of benzene derivatives	22
Ro‐vibrational energy and thermodynamic properties of molecules subjected to Deng–Fan potential through an improved approximation	21
Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillator	20
The expected values of Sombor indices in random hexagonal chains, phenylene chains and Sombor indices of some chemical graphs	20
General cut method for computing Szeged‐like topological indices with applications to molecular graphs	20
Quantitative structure–property relationship of edge weighted and degree‐based entropy of benzene derivatives	19
Quantum embedding electronic structure methods	19
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and pers	18
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians	18
Isobaric molar heat capacity model for the improved Tietz potential	17
Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory	17
First‐principles quantum analysis of promising double perovskites Z2SiF6 (Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, stru	17
First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloys	17
State preparation and evolution in quantum computing: A perspective from Hamiltonian moments	17
First‐principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO3	16
High‐precision calculation of relativistic corrections for hydrogen‐like atoms with screened Coulomb potentials	16
Gas sensing properties of Mg‐doped graphene for H2S, SO2, SOF2, and SO2F2 based on DF	16
Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A mater	16
Quantitative structure–properties relationship analysis of Eigen‐value‐based indices using COVID‐19 drugs structure	16
Density functional theory study of the electronic properties and quantum capacitance of pure and doped Zr2CO2 as electrode of supercapacitors	15
Topological analysis of para‐line graph of Remdesivir used in the prevention of corona virus	15
The fire extinguishing mechanism of ultrafine composite dry powder agent containing Mg(OH)2	14
Microsolvation of heavy halides	14
Salen type additives as corrosion mitigator for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration	14
The information theory of the helium atom in screened Coulomb potentials	14
Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynesOM3+@GYs	13
A molecular electron density theory study for [3 + 2] cycloaddition reactions of1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines	13
Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach	13
Mostar indices of SiO2 nanostructures and melem chain nanostructures	13
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit	13
Analyzing the effects of magnetic and Aharonov‐Bohm (AB) flux fields on the energy spectra and thermal properties of N2, NO, CO and	13
A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters	13
First principles study of layered silicon carbide as anode in lithium ion battery	13
Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT	13
Information and thermodynamic properties of a non‐Hermitian particle ensemble	12
Computation of entropy measures for phthalocyanines and porphyrins dendrimers	12
The basics of quantum computing for chemists	12
Stability of the helium atom embedded in classical nonideal plasmas	12
Computation of Mostar index for some graph operations	11
Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective	11
The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells	11
Schrödinger–Pauli theory of electrons: New perspectives	11
Multidimensional modeling assisted mining of GDB17 chemical database: A search for polymer donors for organic solar cells and machine learning assisted performance prediction	11
Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight	11
Statistical properties of linear Majorana fermions	11
Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study	11
Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering	11

Molecular structural characterization of superphenalene and supertriphenylene	11
Sustainable packaging of quantum chemistry software with the Nix package manager	11
Inhibitory effect of Zn2+ on the chain‐initiation process of cumene oxidation	11
Fisher information and density functional theory	10
Energy states, oscillator strengths and polarizabilities of many electron atoms confined by an impenetrable spherical cavity	10
Mechanical behavior of high entropy carbide (HfTaZrTi)C and (HfTaZrNb)C under high pressure: Ab initio study	10
Performance of NO2‐rich multifunctionalized C60 derivatives as new high‐energy‐density nanomaterials	10
Arsenene, antimonene and bismuthene as anchoring materials for lithium‐sulfur batteries: A computational study	10
An introduction to analysis of Rényi complexity ratio of quantum states for central potential	10
Interaction of 5‐fluorouracil with β‐cyclodextrin: A density functional theory study with dispersion correction	10
Electron density and its reduced density gradient in the study of π–π interactions	10
On entropy measures for molecular structure of remdesivir system and their applications	10
Lithium decorated C3N as high capacity reversible hydrogen storage material: Insights from density functional theory	10
Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory appro	9
Quality testing analysis of Ve‐degree based entropies by using benzene derivatives	9
New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory	9
Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory study	9
A theoretical assessment of the structural and electronic features of some retrochalcones	9
Extremal values of vertex‐degree‐based topological indices of coronoid systems	9
Quantum chemical calculation, topological analysis, biological evaluation and molecular docking of allo‐ocimenol against breast cancer	9
On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state	9
Uncommonly accurate energies for the general quartic oscillator	9
Computing and comparative analysis of topological invariants of Y‐junction carbon nanotubes	9
Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+)	9
A systematic benchmarking of 31P and 19F NMR chemical shift predictions using different DFT/GIAO methods and applying linear regression to improv	9
Atomistic insights into lithium adsorption and migration on phosphorus‐doped graphene	9
ADMET and quantitative structure property relationship analysis of anti‐Covid drugs against omicron variant with some degree‐based topological indices	9
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies	8
Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight	8
Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients	8
Modulating spintronic properties of transition metals doped GaN nanotubes with high Curie temperature	8
DFT study of structural, mechanical, thermodynamic, electronic, and thermoelectric properties of new PdTiZ (Z = Ge and Pb) half Heusler compounds	8
Optical response of plasma processed quantum dot under the external fields	8
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: I. Ground state	8
Automating the IRC‐Analysis within Eyringpy	8
The performance of hybrid and F12∗/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations	8
Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical	8
Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields	8
Topological index analysis of a class of networks analogous to alicyclic hydrocarbons and their derivatives	8
Parameterization and validation of a new force field for Pt(II) complexes of 2‐(4′‐amino‐2′‐hydroxyphenyl)benzothiazole	8
Control of chirality, bond flexing and anharmonicity in an electric field	8
Development of various methods to the investigation of the spectral properties and collision dynamics of H‐like ions taking place in dense and hot plasma environments	8
Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution	8
Density functional theory study of graphene adhesion on WX2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects	7
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6	7
Structural investigation of carbon nanocone through topological coindices	7
Iterative quantum phase estimation with variationally prepared reference state	7
Theoretical studies on how to tune the π‐hole pnicogen bonds by substitution and cooperative effects	7
Numerical solution of Schrodinger equation for rotating Morse potential using matrix methods with Fourier sine basis and optimization using variational Monte‐Carlo approach	7
Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study	7
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals	7
Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions	7
Eccentricity‐based topological invariants of tightest nonadjacently configured stable pentagonal structure of carbon nanocones	7
IRMOF‐8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption	7
First‐principles study on the methane adsorption properties by Ti‐modified graphyne	7
Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications	7
A viewpoint on population analyses	7
Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells	7
First‐principles investigation of Rb2Ag(Ga/In)Br6 for thermoelectric and photovoltaic applications	7
Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore s	7
Ability ofB12N12fullerene like nano‐cage for sensing and improving the antioxidant activity of juglone and its derivative: Density functional theory investigation	7
Evaluation of the performances of different atomic charge and nonelectrostatic models in the finite‐difference Poisson–Boltzmann approach	7
Quantum‐phase transitions in 1D Heisenberg spin systems	7
Generalized quantum similarity index: An application to pseudoharmonic oscillator with isospectral potentials in 3D	7
The thermal decomposition behavior of the TNT‐RDX‐Al explosive by molecular kinetic simulation	7
Atomic charge distribution functions as a tool to analyze electronic structure of molecular and cluster systems	7
Designing of cyanobenzene based small molecules with suitable photovoltaic parameters for organic solar cells	7
Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives	7
Calculation of information entropies for the 1s2 state of helium‐like ions	7
Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface	7
Topological aspects of cavity‐induced degeneracies in polyatomic molecules	7
Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings	7
Unusual substituent effects in the Tr···Te triel bond	7
Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight	7
Effects of microstructural tailoring on Na storage performance of graphene	7
A study of two‐dimensional coronene fractal structures with M‐polynomials	6
A user‐friendly, Python‐based quantum mechanics/Gromacs interface: gmx2qmmm	6
Geometric approach to vertex‐degree‐based topological indices–Elliptic Sombor index, theory and application	6
Bandgaps in free‐standing monolayer TiO2: Ab initio diffusion quantum Monte Carlo study	6
The catalytic effects of H2O, basic and acidic catalysts on the gas‐phase hydrolysis mechanism of carbonyl fluoride (CF2O)	6

Exponentially correlated Hylleraas‐configuration interaction nonrelativistic energy of the 1S ground state of the helium atom	6
Quantum information of the modified Mobius squared plus Eckart potential	6
Transition metals doped (3,3) armchair boron nitride nanosheet as dilute magnetic semiconductors materials for the spintronic application	6
Structural stability, elasticity and minimum thermal conductivity of M‐doped Mg17Al12 (M = Ga, In, Ge, Sn, Pb) compounds: A first‐principles predictions	6
Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review	6
Strain effects on electronic, optical properties and carriers mobility of Cs2SnI6 vacancy‐ordered double perovskite: A promising photovoltaic material	6
On topological indices and entropies of diamond structure	6
Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double‐hybrid TD‐DFT: The role of the methyl substituents	6
A first principles study of nonlinear optical properties of a quinoline derivative	6
A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivity	6
CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation	6
Temperature‐dependent electronic properties for 4f states in cerium mononitride	6
Discerning torquoselectivity in a series of cyclobutene ring‐opening reactions using quantum theory of atoms in molecules and stress tensor	6
First principle investigations of long‐range magnetic exchange interactions via polyacene couplers	6
Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations	6
On the signless Laplacian Estrada index of uniform hypergraphs	6
Potential energy surface of the thiophene pentamer and non‐covalent interactions	6
Role of molecular descriptors in quantitative structure‐property relationship analysis of kidney cancer therapeutics	6
Carbon nanotube‐based titanium‐ and zirconium‐doped [M–N4] type ORR catalysts. First principle study	6
Study of non‐adiabatic interactions among low‐lying electronic states of HeH2+ with its implication in its dissociation into various species	6
Terminal and bridging ligand effects on M(I)M(I) multiple bonding: ADFTinvestigation of the coordination in (X)[M2Cl]L2complexes (	6
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus:II.Spin‐singlet (excited) and spin‐triplet (lowest) states of heli	6
The electronic states and vibronic absorption spectrum of berberine in aqueous solution	6
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites	6
Theoretical investigation of aromaticity and charge transfer in emission process of triarylmethyl radicals as OLED materials	6
Face index of nanotubes and regular hexagonal lattices	6
Deep learning for inverse problems in quantum mechanics	5
Towards quantum state preparation with materials science: An analytical review	5
Cisplatin under oriented external electric fields: A deeper insight into electrochemotherapy at the molecular level	5
The confined helium atom: An information–theoretic approach	5
Machine learning prediction of the optimal carrier concentration and band gap of quaternary thermoelectric materials via element feature descriptors	5
H2 promoting effect in Cr/PNP‐catalyzed ethylene tetramerization: A density functional theory study	5
SVECV‐f12: A composite scheme for accurate and cost‐effective evaluation of reaction barriers. II. Benchmarking using Karton's BH28 barrier heights database	5
QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network	5
Cellmetry: A first‐principle pKa determination by plane‐wave functions	5
Origin of semiconductor and half‐metallic behaviors in the perovskite materials RbXF3 (X = Co, Mn, Fe or V): A GGA + U approach	5
DFT study of electronic and structural properties of single‐walled gallium nitride nanotubes	5
A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag2TiGa and Ag2VGa with ab initio calculation	5
Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene	5
First‐principles studies on structure stability, segregation, and work function of Mg doped with metal elements	5
A study of two‐dimensional single atom‐supported MXenes as hydrogen evolution reaction catalysts using density functional theory and machine learning	5
Comparative study of chitosan derivatives through CoM‐polynomial	5
Quantitative structure–property relationship for the critical temperature of saturated monobasic ketones, aldehydes, and ethers with molecular descriptors	5
Solvent‐dependent mechanistic aspects for the redox reaction of paraquat in basic solution	5
Toward a two‐dimensional NbS2‐based electrode for lithium–ion batteries	5
The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach	5
Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly(2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1,4‐phenylene‐vinylene) (MEH‐PPV)–poly(3‐hexy	5
Degree‐based topological indices of the molecular structure of hyaluronic acid–methotrexate conjugates in cancer treatment	5
Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study	5
P3CPenT as an organic hole transport layer for perovskite solar cells	5
Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model	5
Plasmonic properties of nanohybrids made of metallic nanoring and benzene molecules	5
Electronic and adsorption properties of the zigzag‐edged triangle graphene nanosheets	5
Comment on: Uncommonly accurate energies for the general quartic oscillator	5
The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc2CF2 monolayer	5
Atmospheric oxidation of 4‐(2‐methoxyethyl) phenol initiated by OH radical in the presence of O2 and NOx: A mechanistic and kinetic st	5
An algorithm to correct for the CASSCF active space in multiscale QM/MM calculations based on geometry ensembles	5
Ab initio study of anisotropic properties in isomorphic TiX2 (X = S, Se, Te)	5
Theoretical study of 8‐hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways	5
Slow light effect in hybrid optomechanical system	5
Combining ab initio and machine learning method to improve the prediction of diatomic vibrational energies	5
N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study	5
Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations	5
Controllable fast light in quantum dot molecules assisted hybrid optomechanical system	5
Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cation	5
Computational insights into themulti‐Diels–Alderreactions of neutralC60and its Li+encapsulated analogue: A density functional theory study	5
Δ‐SCF calculations of core electron binding energies in first‐row transition metal atoms	5
Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions	5
A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer	5
Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes	5
The influence of cations on the dipole moments of neighboring polar molecules	5
Benchmark density functional theory calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z‐S	4
Exploring the potential of fluoro‐flavonoid derivatives as anti‐lung cancer agents: DFT, molecular docking, and molecular dynamics techniques	4
A first‐principles approach for treating wastewaters	4
The change in the nature of bonding in the Li2 dimer under confinement	4
Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U‐computations	4
The minimal chemical tree for the difference between geometric–arithmetic and Randić indices	4
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: III. Spin‐quartet state (1s2s3s)	4
Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclusters	4
Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons	4
First principle determination of stability constants of metal complexes by cellmetry method	4
Computational study of inversion‐topomerization pathways in 1,3‐dimethylcyclohexane and 1,4‐dimethylcyclohexane: Ab initio conformational analysis	4
Structural, electronic, elastic, magnetic and thermodynamic properties of Mn2LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study	4
Adsorption of organic molecules on graphene and fluorographene: An unresolved discrepancy between experiment and theory	4
Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules	4
Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface	4
Theoretical study of magneto‐electronic properties of TmCo2 and NdCo2 intermetallic compounds through density functional theory calculations	4
On Szeged‐type indices of titanium oxideTiO2nanotubes	4
Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study	4
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties	4
	4
Theoretical study on the electronic properties and quantum capacitance ofZr2CO2MXenewith atomic swap	4
Atomistic simulations of ∑3 [110](111) grain boundary in diamond: Structure, stability, and properties	4
Sensing properties of nonmetal doped blue phosphorene toward NO and NO2 molecules: A first‐principles study	4
Examining conductance values in the biphenyl molecular switch with reduced density matrices	4