Mechanistic studies of HF/BF3-catalyzed anthracene polymerization to prepare mesophase pitch Xi FanQiang RenJun Long Original Paper 06 January 2024 Article: 25
4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study Elizaveta V. SavchenkoVictor V. Kostjukov Original Paper 06 January 2024 Article: 24
Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus Oumayma AbdessadakPankaj KandwalMohammed Bouachrine Original Paper 05 January 2024 Article: 23
Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies Manoharan HariniKuppuswamy KavithaBalasubramanian Ramesh Original Paper 03 January 2024 Article: 22
Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study Fen YangSenlin TianHao Yang Original Paper 03 January 2024 Article: 21
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds Jeanet Conradie Original Paper Open access 02 January 2024 Article: 20
Molecular dynamics simulation and performance analysis of polyimide/aramid blends Chang MaZhongyu LiMinfu Liao Original Paper 02 January 2024 Article: 19
Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach Andrei V. AfoninDanuta Rusinska-Roszak Original Paper Open access 30 December 2023 Article: 18
DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids Yves DagueStève-Jonathan Koyambo-KonzapaGeorge Amolo Original Paper 29 December 2023 Article: 17
A guideline for the distance measurement plans of site-directed spin labels for structural prediction of nucleic acids Samer I. AwadOthman A. SmadiSalah M. Alzghoul Original Paper 29 December 2023 Article: 16
Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids Mohammadmehdi MoradkhaniAli NaghipourYunes Abbasi Tyula Original Paper 28 December 2023 Article: 15
Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication Ali Abdullah IssaHiba H. IbraheemDoaa S. El-Sayed Original Paper 27 December 2023 Article: 14
An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells Kainat AtiqMalik Muhammad Asif IqbalRiaz Hussain Original Paper 16 December 2023 Article: 13
Investigation of thermoelectric properties of cadmium selenide CdnSen (n= 7, 11, 13) molecular junctions: a DFT study Hussein Hakim AbedMohsin K. Al-KhaykaneeMudar Ahmed Abdulsattar Original Paper 16 December 2023 Article: 12
Discrimination of leucine and isoleucine via fragmentation by electromagnetic field Jelena TamulieneTeodora Kirova Original Paper 14 December 2023 Article: 11
Machine learning-based exploration of molecular design descriptors for area-selective atomic layer deposition (AS-ALD) precursors Tran Thi Ngoc VanChangsu KimBonggeun Shong Original Paper 14 December 2023 Article: 10
Structural, electronic, and optical properties of three types Ca3N2 from first-principles study Jia-Hao TanYong-Yi LinXue Yang Original Paper 13 December 2023 Article: 9
Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters Lahcène BekriAbdelkader M. ElhorriMourad Zouaoui–Rabah Original Paper 13 December 2023 Article: 8
The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations Han QinQian ZhengZheng-Tang Liu Original Paper 13 December 2023 Article: 7
Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization Peng CuiQiulan WuLi Zhiwei Original Paper 13 December 2023 Article: 6
A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs) Yassir SekkatAsmae FitriMohammed Mcharfi Original Paper 12 December 2023 Article: 5
A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the meta-dynamics/FMO3 approach Roberto PaciottiAlessandro Marrone Original Paper Open access 12 December 2023 Article: 4
Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures Xingbin WeiLu YangHuaidong Liu Original Paper 11 December 2023 Article: 3
Effect of shear strain on the electronic and optical properties of Al-doped stanane Jingwei ZhaoGuili LiuGuoying Zhang Original Paper 07 December 2023 Article: 2
The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties Ghazaleh KouchakzadehGolrokh Mahmoudzadeh Original Paper 06 December 2023 Article: 1