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Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculationsInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Plasmonic properties of nanohybrids made of metallic nanoring and benzene moleculesInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surfaceInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cellsInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Dynamics and stability of matter‐wave solitons in cigar‐shaped Bose–Einstein condensates dragged by Pöschl–Teller potentialInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Information and thermodynamic properties of a non‐Hermitian particle ensembleInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Bandgaps in free‐standing monolayer TiO2: Ab initio diffusion quantum Monte Carlo studyInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
First‐principles exploration of MgTi2O5 and MgV2O5 for CO2 capture and conversionInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Ab initio dynamics of gas‐phase and aqueous‐phase hydrolysis of adenosine triphosphateInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Density functional study of atoms spatially confined inside a hard sphereInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
A DFT study of structural and thermal properties of 2D layersInternational journal of quantum chemistry45 dayssaveRefWorksSFX Info
Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclustersInternational journal of quantum chemistry52 dayssaveRefWorksSFX Info
Corrigendum to:“On the calculation of arbitrary multielectron molecular integrals over Slater‐Type orbitals using recurrence relations for overlap integrals I. Single‐Center expansion method” [Int. J. Quant. Chem., 78 (2000) 146–152]International journal of quantum chemistry52 dayssaveRefWorksSFX Info
Group‐IV‐based selective CH bond activation of a diamondoid—A density functional theory studyInternational journal of quantum chemistry53 dayssaveRefWorksSFX Info
Quantum‐classical path integral evaluation of reaction rates with a near‐equilibrium flux formulationInternational journal of quantum chemistry53 dayssaveRefWorksSFX Info
Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19International journal of quantum chemistry55 dayssaveRefWorksSFX Info
Benchmark density functional theory calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z‐SInternational journal of quantum chemistry55 dayssaveRefWorksSFX Info
Examining conductance values in the biphenyl molecular switch with reduced density matricesInternational journal of quantum chemistry56 dayssaveRefWorksSFX Info
Computation‐driven synthesis of pentothal sodiumInternational journal of quantum chemistry56 dayssaveRefWorksSFX Info
Wiener polarity index and related molecular topological descriptors of titanium oxide nanotubesInternational journal of quantum chemistry56 dayssaveRefWorksSFX Info
The thermal decomposition behavior of the TNT‐RDX‐Al explosive by molecular kinetic simulationInternational journal of quantum chemistry57 dayssaveRefWorksSFX Info
On the second maximum Wiener polarity index of chemical trees of a fixed orderInternational journal of quantum chemistry57 dayssaveRefWorksSFX Info
Ro‐vibrational energy and thermodynamic properties of molecules subjected to Deng–Fan potential through an improved approximationInternational journal of quantum chemistry59 dayssaveRefWorksSFX Info
Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density‐fitted methodsInternational journal of quantum chemistry59 dayssaveRefWorksSFX Info
A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clustersInternational journal of quantum chemistry60 dayssaveRefWorksSFX Info
First‐principles studies on structure stability, segregation, and work function of Mg doped with metal elementsInternational journal of quantum chemistry60 dayssaveRefWorksSFX Info
Molecular trees with extremal values of Sombor indicesInternational journal of quantum chemistry60 dayssaveRefWorksSFX Info
Theoretical mechanistic study of nickel‐catalyzed anti‐Markovnikov hydroarylation of alkenesInternational journal of quantum chemistry62 dayssaveRefWorksSFX Info
The FeIVO• oxyl unit as a key intermediate in water oxidation on the FeIIIhydroxide: DFT predictionsInternational journal of quantum chemistry67 dayssaveRefWorksSFX Info
Splitting dioxygen over distant binuclear transition metal cationic sites in zeolites. Effect of the transition metal cationInternational journal of quantum chemistry72 dayssaveRefWorksSFX Info
Adsorption of organic molecules on graphene and fluorographene: An unresolved discrepancy between experiment and theoryInternational journal of quantum chemistry72 dayssaveRefWorksSFX Info
Sulfur impurity level in the O‐rich ZnSxO1−x alloy obtained by the first principle calculationInternational journal of quantum chemistry72 dayssaveRefWorksSFX Info
Computational mechanistic studies of the carbon–carbon double bond difunctionalization via epoxidation and subsequent aminolysis in vegetable oilsInternational journal of quantum chemistry73 dayssaveRefWorksSFX Info
Conversions of localized excess electrons and spin states under external electric field: Inter‐cage electron‐transfer isomer (C20F20)3&K2International journal of quantum chemistry73 dayssaveRefWorksSFX Info
First principles study of electronic, elastic, optical and magnetic properties of Rh2MnX (X = Ti, Hf, Sc, Zr, Zn) Heusler alloysInternational journal of quantum chemistry74 dayssaveRefWorksSFX Info
Graphitic SiC: A potential anode material for Na‐ion battery with extremely high storage capacityInternational journal of quantum chemistry75 dayssaveRefWorksSFX Info
Electronic and adsorption properties of the zigzag‐edged triangle graphene nanosheetsInternational journal of quantum chemistry75 dayssaveRefWorksSFX Info
Investigating István Mayer's “improved” definitions of bond orders and free valence for correlated singlet‐state wave functionsInternational journal of quantum chemistry75 dayssaveRefWorksSFX Info
Quantum‐chemical study of octafluoro‐spirobi[triphosphazene]International journal of quantum chemistry75 dayssaveRefWorksSFX Info
Toward a two‐dimensional NbS2‐based electrode for lithium–ion batteriesInternational journal of quantum chemistry96 dayssaveRefWorksSFX Info
A first‐principles study on improvement of photoinjection in organic dyesInternational journal of quantum chemistry103 dayssaveRefWorksSFX Info
Extremal k‐uniform hypertrees on incidence energyInternational journal of quantum chemistry103 dayssaveRefWorksSFX Info
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patientsInternational journal of quantum chemistry106 dayssaveRefWorksSFX Info
Deep learning for inverse problems in quantum mechanicsInternational journal of quantum chemistry106 dayssaveRefWorksSFX Info
Extremal Mostar indices of tree‐like polyphenylsInternational journal of quantum chemistry107 dayssaveRefWorksSFX Info
Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levelsInternational journal of quantum chemistry107 dayssaveRefWorksSFX Info
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limitInternational journal of quantum chemistry108 dayssaveRefWorksSFX Info
Structural, electronic, elastic, magnetic and thermodynamic properties of Mn2LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle studyInternational journal of quantum chemistry110 dayssaveRefWorksSFX Info
Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: I. Ground stateInternational journal of quantum chemistry113 dayssaveRefWorksSFX Info
Differentiation of alkyl radicals: A route through chemical graph theoryInternational journal of quantum chemistry113 dayssaveRefWorksSFX Info
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