Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating Weihua ChenYanjie LiuZongxiao Zhu Original Paper 30 September 2023 Article: 330
Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites Upasana RaniPeeyush Kumar KamleshAjay Singh Verma Original Paper 30 September 2023 Article: 329
Examining O\(_{2}\) adsorption on pristine and defective popgraphene sheets: A DFT study David A. F. MartinsKleuton A. LimaAntonio Macedo-Filho Original Paper 29 September 2023 Article: 328
On the CO\(_{2}\) adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study Emanuel J. A. SantosWilliam F. GiozzaKleuton A. Lopes Lima Original Paper 29 September 2023 Article: 327
Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals Zhi-yao WangZhi-gang FangTing-hui Wu Original Paper 28 September 2023 Article: 326
Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations Wei LiTinghu Zhao Original Paper 25 September 2023 Article: 325
Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells Imane EL MhamediZakaria EL MalkiMohammed Bouachrine Original Paper 25 September 2023 Article: 324
Electronic structure and photophysical properties of some promising organic molecules for organic solar cells Kübra Karaoğlu UzunSerkan SayınUğur Çevik Original Paper 23 September 2023 Article: 323
Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment Chuanrui QinMengtao DangDongfeng Zhao Original Paper 21 September 2023 Article: 322
A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin Thaís A. SalesLeonardo V. F. FerreiraTeodorico C. Ramalho Original Paper 19 September 2023 Article: 321
The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modeling Peng XieYue GaoYanan Yang Original Paper 19 September 2023 Article: 320
Theoretical investigation of anion perfluorocubane Guilherme Ferreira MartinsThiago Sampaio CastroDaví Alexsandro Cardoso Ferreira Original Paper 19 September 2023 Article: 319
Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis Állefe Barbosa CruzLívia Gabriela de BritoDouglas Henrique Pereira Original Paper 18 September 2023 Article: 318
Correction to: Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies Seyedeh Habibeh MirmajidiCambyz IrajieYounes Ghasemi Correction 16 September 2023 Article: 317
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study Ashot V. MeltonyanArmen H. PoghosyanSerzhik H. Sargsyan Original Paper 15 September 2023 Article: 316
Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations Humeyra MertCelal Utku DenizCengiz Baykasoglu Original Paper 14 September 2023 Article: 315
First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2 Chao WangYuhang ZhangQian Duan Original Paper 14 September 2023 Article: 314
Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues Sanyasi Sitha Original Paper Open access 13 September 2023 Article: 313
Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles Constantinos D. Zeinalipour-YazdiDavid P. Pullman Original Paper 13 September 2023 Article: 312
Information theory and thermodynamic properties of diatomic molecules using molecular potential M. C. OnyeajuE. OmugbeP. O. Osuhor Original Paper 12 September 2023 Article: 311
Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation Abhishek R. PanigrahiPooja YadavKrishnakanta Mondal Original Paper 09 September 2023 Article: 310
N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook V. NagarajanR. RameshR. Chandiramouli Original Paper 09 September 2023 Article: 309
Adsorption of Ca on borophene for potential anode for Ca-ion batteries Xian LiYanze LiYijun Wang Original Paper 08 September 2023 Article: 308
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model Duong Thi HuyenThanh Q. BuiNguyen Thi Ai Nhung Original Paper 08 September 2023 Article: 307
Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study Ritu SethAjeet Singh Original Paper 07 September 2023 Article: 306
Hydrogen production and storage through adsorption and dissociation of H2O on pristine and functionalized SWCNT: a DFT approach Aqsa AleemFouzia Perveen Original Paper 06 September 2023 Article: 305
The reaction of pristine and Rh-doped SnO2 clusters with acetone: Application of Evans–Polanyi principle to transition state theory Mudar Ahmed Abdulsattar Original Paper 06 September 2023 Article: 304
Experimental and theoretical study of the cytosine tautomerism through excited states Tsvetina D. ChernevaMina M. TodorovaVassil B. Delchev Original Paper 04 September 2023 Article: 303