| Toward a two‐dimensional NbS2‐based electrode for lithium–ion batteries | International journal of quantum chemistry | 199 days | save |  |  |  |  |
| A first‐principles study on improvement of photoinjection in organic dyes | International journal of quantum chemistry | 206 days | save | | | | |
| Extremal k‐uniform hypertrees on incidence energy | International journal of quantum chemistry | 206 days | save | | | | |
| Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients | International journal of quantum chemistry | 209 days | save | | | | |
| Deep learning for inverse problems in quantum mechanics | International journal of quantum chemistry | 209 days | save | | | | |
| Extremal Mostar indices of tree‐like polyphenyls | International journal of quantum chemistry | 210 days | save | | | | |
| Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels | International journal of quantum chemistry | 210 days | save | | | | |
| Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit | International journal of quantum chemistry | 211 days | save | | | | |
| Structural, electronic, elastic, magnetic and thermodynamic properties of Mn2LuZ (Z = B, Al, Ga and In) Heusler compounds: A first‐principle study | International journal of quantum chemistry | 213 days | save | | | | |
| Ultra‐compact accurate wave functions for He‐like and Li‐like iso‐electronic sequences and variational calculus: I. Ground state | International journal of quantum chemistry | 216 days | save | | | | |
| Differentiation of alkyl radicals: A route through chemical graph theory | International journal of quantum chemistry | 216 days | save | | | | |
| Salen type additives as corrosion mitigtor for Ni–W alloys: Detailed electronic/atomic‐scale computational illustration | International journal of quantum chemistry | 216 days | save | | | | |
| First‐principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO3 | International journal of quantum chemistry | 216 days | save | | | | |
| On the adsorption affinity of graphene and white graphene sheets by dioxin‐like pollutants | International journal of quantum chemistry | 216 days | save | | | | |
| A method for analyzing the cyclic electron delocalization interaction between different rings in polycyclic molecules | International journal of quantum chemistry | 217 days | save | | | | |
| Schrödinger–Pauli theory of electrons: New perspectives | International journal of quantum chemistry | 219 days | save | | | | |
| The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach | International journal of quantum chemistry | 219 days | save | | | | |
| Topological indices computing on random chain structures | International journal of quantum chemistry | 219 days | save | | | | |
| Triple‐ring tubular MB36 (M = Mg, Ca, Sr, Ba) with threefold aromaticity | International journal of quantum chemistry | 219 days | save | | | | |
| Uncommonly accurate energies for the general quartic oscillator | International journal of quantum chemistry | 221 days | save | | | | |
| The density functional theory study of 2D nonmetallic catalyst defective graphene for acetylene hydration | International journal of quantum chemistry | 222 days | save | | | | |
| On the signless Laplacian Estrada index of uniform hypergraphs | International journal of quantum chemistry | 224 days | save | | | | |
| MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects | International journal of quantum chemistry | 226 days | save | | | | |
| Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene | International journal of quantum chemistry | 227 days | save | | | | |
| Theoretic quantum analysis of mechanical and electronic properties of TiAl‐M (M = Mo, W, Cu and Zn) | International journal of quantum chemistry | 229 days | save | | | | |
| Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐addition | International journal of quantum chemistry | 229 days | save | | | | |
| Microsolvation of heavy halides | International journal of quantum chemistry | 230 days | save | | | | |
| A computational insight on designing low electronic energy gap benzothiadiazole/benzoselenadiazole–pyrrole copolymers | International journal of quantum chemistry | 231 days | save | | | | |
| Promoting effect of PdZn alloy for selective hydrogenation of 5‐hydroxylmethylfurfural: An experimental and density functional theory study | International journal of quantum chemistry | 233 days | save | | | | |
| Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution | International journal of quantum chemistry | 233 days | save | | | | |
| Theoretical study on the atmospheric degradation mechanism and subsequent products of E,E‐2,4‐hexadienal with hydroxyl radical | International journal of quantum chemistry | 233 days | save | | | | |
| Ab initio molecular dynamics study of the structure and supramolecular organization in mesogenic lanthanum(III) complexes withβ‐diketones and Lewis bases | International journal of quantum chemistry | 233 days | save | | | | |
| Simultaneous exhibition of positive and negative cooperativity by purely CH⋯O H‐bonded (1,3‐cyclohexanedione)n (n = 2–6) clusters: A density functional theoretical investigation | International journal of quantum chemistry | 233 days | save | | | | |
| Rotation vibration spectrum of potassium molecules via the improved generalized Pöschl‐Teller oscillator | International journal of quantum chemistry | 238 days | save | | | | |
| First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds | International journal of quantum chemistry | 238 days | save | | | | |
| The different resonant modes for the special 2D/1D hybrid structures in the visible‐light region | International journal of quantum chemistry | 238 days | save | | | | |
| A DFT study on NHC‐catalyzed [4 + 2] annulation of 2H‐azirines with ketones: Mechanism and selectivity | International journal of quantum chemistry | 238 days | save | | | | |
| Ab initio study of anisotropic properties in isomorphic TiX2 (X = S, Se, Te) | International journal of quantum chemistry | 238 days | save | | | | |
| Activity and stability descriptors of Ni based alloy catalysts for dry reforming of methane: A density functional theory study | International journal of quantum chemistry | 238 days | save | | | | |
| Cisplatin under oriented external electric fields: A deeper insight into electrochemotherapy at the molecular level | International journal of quantum chemistry | 239 days | save | | | | |
| On the one‐dimensional Morse potential as limit of a class of multiparameter exponential‐type radial potential | International journal of quantum chemistry | 239 days | save | | | | |
| 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 bands | International journal of quantum chemistry | 240 days | save | | | | |
| Theoretical investigation on the mechanism and enantioselectivity of organocatalytic asymmetric Povarov reactions of anilines and aldehydes | International journal of quantum chemistry | 240 days | save | | | | |
| Kinetics and degradation mechanism of atmospheric isoprene (2‐methyl‐1, 3‐butadiene (C5H8)) with chlorine radical and its derivatives—A theoretical study | International journal of quantum chemistry | 240 days | save | | | | |
| Electronic structure calculations of compressed Li atom using composite technique under Ritz variational framework | International journal of quantum chemistry | 240 days | save | | | | |
| Regulating electronic properties of BiOBr to enhance visible light response via 3d transition metals doping: DFT + U calculations | International journal of quantum chemistry | 240 days | save | | | | |
| Study of non‐adiabatic interactions among low‐lying electronic states of HeH2+ with its implication in its dissociation into various species | International journal of quantum chemistry | 241 days | save | | | | |
| First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compound | International journal of quantum chemistry | 241 days | save | | | | |
| The visualization of the angular probability distribution for the angular Teukolsky equation with m ≠ 0 | International journal of quantum chemistry | 243 days | save | | | | |
| Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver | International journal of quantum chemistry | 243 days | save | | | | |
| | 
report | next » |
| |
