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Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework Prabhat RanjanShayeri DasTanmoy Chakraborty Regular Article 12 May 2021 Article: 59
Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons Krishnan Balasubramanian Regular Article 12 May 2021 Article: 58
A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds Marjan LotfiMahshid HamzehloueianMina Haghdadi Regular Article 11 May 2021 Article: 57
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions Meng ZhangTing SongXinyang Zhang Regular Article 09 May 2021 Article: 56
Hückeloid model for planar boranes Douglas J. KleinMaxime FerrerJosep M. Oliva-Enrich Regular Article 08 May 2021 Article: 55
Isothermal-isobaric thermodynamics of small \(\mathrm {Hg}_{N}\) clusters. A case study on \(\mathrm {Hg}_{8}\). Aleš VítekMartina ŠarmanováRené Kalus Regular Article 08 May 2021 Article: 54
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations Paul G. Mezey Regular Article 06 May 2021 Article: 53
Theoretical research of covalent and controllable molecular brake based on 9-triptycene Hailong WangQiuping GuanXueye Wang Regular Article 05 May 2021 Article: 52
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method Ying-Qin ZhaoYan ChengGuang-Fu Ji Regular Article 04 May 2021 Article: 51
Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation Nagasuneetha DarlaDivya PantSanyasi Sitha Regular Article 04 May 2021 Article: 50
Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization Sílvia EscayolaArtur Brotons-RufesAlbert Poater Regular Article 04 May 2021 Article: 49
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors Pei HuangLing-Xia JinShao-Bo Guo Regular Article 03 May 2021 Article: 48
DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes Huimin KangJinting YeYongqing Qiu Regular Article 03 May 2021 Article: 47
The account of atom-pair dispersion interaction on the stabilization of C–H/π bound phenylacetylene–hydrocarbon complexes Saurabh KhodiaShouvik HalderSurajit Maity Regular Article 28 April 2021 Article: 46
On the growth behavior, structures, energy, and magnetic properties of bimetallic \(\hbox {M}_{{n}}\hbox {Pd}_{{n}}\) (M = Co, Ni; n = 1–10) clusters Heriberto Cruz-MartínezAldo Cervantes-FloresPatrizia Calaminici Regular Article 21 April 2021 Article: 45
