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Toward a two‐dimensional NbS2‐based electrode for lithium–ion batteriesInternational journal of quantum chemistry581 dayssaveRefWorksSFX Info
A first‐principles study on improvement of photoinjection in organic dyesInternational journal of quantum chemistry589 dayssaveRefWorksSFX Info
Extremal k‐uniform hypertrees on incidence energyInternational journal of quantum chemistry589 dayssaveRefWorksSFX Info
Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patientsInternational journal of quantum chemistry592 dayssaveRefWorksSFX Info
Deep learning for inverse problems in quantum mechanicsInternational journal of quantum chemistry592 dayssaveRefWorksSFX Info
Extremal Mostar indices of tree‐like polyphenylsInternational journal of quantum chemistry593 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 chemistry593 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 chemistry594 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 chemistry596 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 chemistry599 dayssaveRefWorksSFX Info
Differentiation of alkyl radicals: A route through chemical graph theoryInternational journal of quantum chemistry599 dayssaveRefWorksSFX Info
Salen type additives as corrosion mitigtor for Ni–W alloys: Detailed electronic/atomic‐scale computational illustrationInternational journal of quantum chemistry599 dayssaveRefWorksSFX Info
First‐principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO3International journal of quantum chemistry599 dayssaveRefWorksSFX Info
On the adsorption affinity of graphene and white graphene sheets by dioxin‐like pollutantsInternational journal of quantum chemistry599 dayssaveRefWorksSFX Info
A method for analyzing the cyclic electron delocalization interaction between different rings in polycyclic moleculesInternational journal of quantum chemistry600 dayssaveRefWorksSFX Info
Schrödinger–Pauli theory of electrons: New perspectivesInternational journal of quantum chemistry601 dayssaveRefWorksSFX Info
The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approachInternational journal of quantum chemistry601 dayssaveRefWorksSFX Info
Topological indices computing on random chain structuresInternational journal of quantum chemistry601 dayssaveRefWorksSFX Info
Triple‐ring tubular MB36 (M = Mg, Ca, Sr, Ba) with threefold aromaticityInternational journal of quantum chemistry601 dayssaveRefWorksSFX Info
Uncommonly accurate energies for the general quartic oscillatorInternational journal of quantum chemistry604 dayssaveRefWorksSFX Info
The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydrationInternational journal of quantum chemistry604 dayssaveRefWorksSFX Info
On the signless Laplacian Estrada index of uniform hypergraphsInternational journal of quantum chemistry606 dayssaveRefWorksSFX Info
MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effectsInternational journal of quantum chemistry609 dayssaveRefWorksSFX Info
Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzeneInternational journal of quantum chemistry609 dayssaveRefWorksSFX Info
Theoretic quantum analysis of mechanical and electronic properties of TiAl‐M (M = Mo, W, Cu and Zn)International journal of quantum chemistry612 dayssaveRefWorksSFX Info
Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐additionInternational journal of quantum chemistry612 dayssaveRefWorksSFX Info
Microsolvation of heavy halidesInternational journal of quantum chemistry612 dayssaveRefWorksSFX Info
A computational insight on designing low electronic energy gap benzothiadiazole/benzoselenadiazole–pyrrole copolymersInternational journal of quantum chemistry614 dayssaveRefWorksSFX Info
Promoting effect of PdZn alloy for selective hydrogenation of 5‐hydroxylmethylfurfural: An experimental and density functional theory studyInternational journal of quantum chemistry616 dayssaveRefWorksSFX Info
Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distributionInternational journal of quantum chemistry616 dayssaveRefWorksSFX Info
Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radicalInternational journal of quantum chemistry616 dayssaveRefWorksSFX Info
Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes withβ‐diketones and Lewis basesInternational journal of quantum chemistry616 dayssaveRefWorksSFX Info
Simultaneous exhibition of positive and negative cooperativity by purely CH⋯O H‐bonded (1,3‐cyclohexanedione)n (n = 2–6) clusters: A density functional theoretical investigationInternational journal of quantum chemistry616 dayssaveRefWorksSFX Info
Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillatorInternational journal of quantum chemistry620 dayssaveRefWorksSFX Info
First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compoundsInternational journal of quantum chemistry620 dayssaveRefWorksSFX Info
The different resonant modes for the special 2D/1D hybrid structures in the visible‐light regionInternational journal of quantum chemistry621 dayssaveRefWorksSFX Info
A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivityInternational journal of quantum chemistry621 dayssaveRefWorksSFX Info
Ab initio study of anisotropic properties in isomorphic TiX2 (X = S, Se, Te)International journal of quantum chemistry621 dayssaveRefWorksSFX Info
Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory studyInternational journal of quantum chemistry621 dayssaveRefWorksSFX Info
Cisplatin under oriented external electric fields: A deeper insight into electrochemotherapy at the molecular levelInternational journal of quantum chemistry622 dayssaveRefWorksSFX Info
On the one‐dimensional Morse potential as limit of a class of multiparameter exponential‐type radial potentialInternational journal of quantum chemistry622 dayssaveRefWorksSFX Info
Keto‐enol tautomerism of the 4,5‐dimethyl‐2‐(2′‐hydroxyphenyl)imidazole in water solution: Modeling equilibrium between neutral forms and accurate assignment of the absorption bandsInternational journal of quantum chemistry623 dayssaveRefWorksSFX Info
Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydesInternational journal of quantum chemistry623 dayssaveRefWorksSFX Info
Kinetics and degradation mechanism of atmospheric isoprene (2‐methyl‐1, 3‐butadiene (C5H8)) with chlorine radical and its derivatives—A theoretical studyInternational journal of quantum chemistry623 dayssaveRefWorksSFX Info
Electronic structure calculations of compressed Li atom using composite technique under Ritz variational frameworkInternational journal of quantum chemistry623 dayssaveRefWorksSFX Info
Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculationsInternational journal of quantum chemistry623 dayssaveRefWorksSFX Info
Study of non‐adiabatic interactions among low‐lying electronic states of HeH2+ with its implication in its dissociation into various speciesInternational journal of quantum chemistry624 dayssaveRefWorksSFX Info
First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compoundInternational journal of quantum chemistry624 dayssaveRefWorksSFX Info
The visualization of the angular probability distribution for the angular Teukolsky equation with m ≠ 0International journal of quantum chemistry626 dayssaveRefWorksSFX Info
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolverInternational journal of quantum chemistry626 dayssaveRefWorksSFX Info
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