Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules Liliana MamminoLuis Alvarez-Thon Research 28 April 2024 Article: 41
Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug Afsaneh MalekiSheida EsmaielzadehSara Fakhraee Research 22 April 2024 Article: 39
Silatranes and germatranes as the systems with intramolecular tetrel bonds Ekaterina V. BartashevichRoman L. RegelVladimir G. Tsirelson Correspondence 16 April 2024 Article: 38
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer P. C. SumayyaK. Muraleedharan Research 13 April 2024 Article: 37
First-principles calculations on the structures and electronic properties of the TMW2On (TM = Mn–Ni, n = 1–6) clusters Zhi LiZi-hao WuZhen Zhao Research 12 April 2024 Article: 36
Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study Olena O. PylypenkoLiudmyla K. SviatenkoSergiy I. Okovytyy Research 04 April 2024 Article: 35
Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble Claudia Islas-VargasAlfredo Guevara-GarcíaMarcelo Galván Research 30 March 2024 Article: 34
Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands Hadj MezouarHouari BrahimAbdelkrim Guendouzi Research 25 March 2024 Article: 33
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study Haifei ChenYawei ChenXuan Chen Research 25 March 2024 Article: 32
Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states Akhil Chakravarthy KakarlamudiProbal NagSivaranjana Reddy Vennapusa Research 22 March 2024 Article: 31
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference Manuel F. Ruiz-LópezAngeles Peña-Gallego Editorial 22 March 2024 Article: 30
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems Manas Ranjan DashBalaganesh MuthiahSubhashree Subhadarsini Mishra Research 22 March 2024 Article: 29
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation Chhinderpal KaurDebasish Mandal Research 19 March 2024 Article: 28
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study Wajid HussainHafiz Saqib AliHui Li Research 15 March 2024 Article: 27
Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study Ingrid JelemenskaMichal ZaliberaLukas Bucinsky Research Open access 13 March 2024 Article: 26
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4) Ali Abdulhasan Rasool Al-KaraawiMuhsen Abood Muhsen Al-Ibadi Research 13 March 2024 Article: 25
Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique Arunima GhoshRahul SahuSandeep K. Reddy Research 05 March 2024 Article: 24
Unraveling the reaction pathways of cyclotrisilenes: a computational analysis Amrutha KizhuvedathJose John MallikasseriJomon Mathew Research 01 March 2024 Article: 23
The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction Jinqiang LiJiale LiuWei Song Correspondence 27 February 2024 Article: 22
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study Anindita PatiT. K. KunduSnehanshu Pal Research 24 February 2024 Article: 21
The global low-energy structures of Al–Si eutectic and hypereutectic Lin ZhangHongshan Chen Research 21 February 2024 Article: 20
Three isoelectronic families of X\(_4\)Y\(_4\) cubic systems Véronique BrumasStefano EvangelistiNadia Ben Amor Research 12 February 2024 Article: 19
Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj Frank De ProftPaul W. AyersUtpal Sarkar Editorial 05 February 2024 Article: 18
A DFT study on spring property of helicenes Xunshan LiuXingyuan CuiChengshuo Shen Research 05 February 2024 Article: 17
Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery Kui TangJianping SunYangbo Lv Research 30 January 2024 Article: 16
Evaluation of picture change effects on fractional occupation number states in noble gas atoms Chinami TakashimaHiromi Nakai Research Open access 27 January 2024 Article: 15
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction Arati S. GavaliParimal J. MaliekalPurav M. Badani Research 24 January 2024 Article: 14
Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12 Seyfeddine RahaliMaamar DamousMahamadou Seydou Research 16 January 2024 Article: 13
Computational design of a molecularly imprinted polymer to cyhalothrin Vitória S. ReisPollyanna P. MaiaClebio S. Nascimento Jr. Research 15 January 2024 Article: 12
Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore: a theoretical investigation Chaozheng LiHao DongRivaille Liu Research 12 January 2024 Article: 11
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study Qian XiaJun WangGuilin Zhuang Research 10 January 2024 Article: 10
A theoretical method to assess cyclability of intercalation electrode materials using DFT Hatef Yousefi-MashhourSamin HassaniAfshin Namiranian Research 30 December 2023 Article: 9
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods Cleuton de Souza Silva Regular Article 27 December 2023 Article: 8
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach Prabhat RanjanTanmoy Chakraborty Research 27 December 2023 Article: 7
Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method Abderrazzak BouhaouiAziz MoumadLatifa Bouissane Research 23 December 2023 Article: 6
Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory Mousa SoleymaniHossein Dashti Khavidaki Regular Article 21 December 2023 Article: 5
Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion Meagan S. OakleyMadaline R. OakesJason K. Pearson Research Open access 12 December 2023 Article: 4
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds Paul GeerlingsChristian Van AlsenoyFrank De Proft Research 11 December 2023 Article: 3
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice Emil R. GalimovVictor V. Kostjukov Research 05 December 2023 Article: 2
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer Ibrahim H. EissaReda G.YousefAhmed M. Metwaly Research 04 December 2023 Article: 1
Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets Samaneh FazliFoad BuazarAbdolkarim Matroudi Research 01 December 2023 Article: 134
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy Marco Mendolicchio Research Open access 29 November 2023 Article: 133
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway Ekaterina P. KozhanovaYakov D. SamuilovAlexander Y. Samuilov Research 25 November 2023 Article: 132
QTAIM based descriptors for the classification of acrylates David A. RincónAna J. EscorciaMartha C. Daza Research Open access 22 November 2023 Article: 131
Effect of Ge-doping on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study Marziyeh MohammadiFahimeh AlirezapourAzadeh Khanmohammadi Research 15 November 2023 Article: 130
Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory Haydar Mohammad-SalimAsmita MondalNivedita Acharjee Research 15 November 2023 Article: 129
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach Mohamed J. SaadhManal A. AbboodAli Majdi Research 14 November 2023 Article: 128
The lowest singlet states of hexatriene revisited Riccardo GuareschiCelestino Angeli Research Open access 13 November 2023 Article: 127
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies Sumit KumarSumit Kumar Panja Research 13 November 2023 Article: 126
