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Effect of hydrostatic pressure on the structural, elastic, and optoelectronic properties of vacancy-ordered double perovskite Cs2PdBr6 Xian-Hao ZhaoFang WangYan-Lin Tang Original Paper 30 September 2022 Article: 337
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations Cong ChenXiang-Hui ZhouXiang-Duan Tan Original Paper 30 September 2022 Article: 336
Theoretical study on a series of naphthalimide-contained two-photon fluorescent hypochlorite probe targeting endoplasmic reticulum: response mechanism and receptor effect Aohan ZhangNi LuanYujin Zhang Original Paper 30 September 2022 Article: 335
ZORA Gaussian basis sets for Fr, Ra, and Ac Antônio Canal NetoFrancisco Elias JorgeThieberson Gomes Original Paper 29 September 2022 Article: 334
Computational study of the relative stability of some glass-ionomer cement-forming molecules Jair GaviriaSilvia QuijanoPablo Ruiz Original Paper Open access 28 September 2022 Article: 333
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study Jamelah S. Al-OtaibiY. Sheena MaryDavid G. Churchill Original Paper 27 September 2022 Article: 332
Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods Yirong MoDavid DanovichSason Shaik Correction 24 September 2022 Article: 331
The effect of positional disorder and the Beer-Lambert law in organic photovoltaics Renata Lopes ReisDemétrio A. da Silva Filho Original Paper 23 September 2022 Article: 330
Computational insights into the differentiated binding affinities of Myc, Max, and Omomyc dimers to the E-boxes of DNA Yuxin DaiJinyuan ZhangJian Gao Original Paper 23 September 2022 Article: 329
Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics Thi-Xuyen BuiTe-Hua FangChun-I Lee Original Paper 22 September 2022 Article: 328
A multiscale ONIOM study of the buckminsterfullerene (C60) Diels–Alder reaction: from model design to reaction path analysis Bienfait Kabuyaya IsamuraKevin Alan Lobb Original Paper 22 September 2022 Article: 327
Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations Li TangWeihua Zhu Original Paper 22 September 2022 Article: 326
Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages Xueying ZhuZijiao ChenHongqi Ai Original Paper 22 September 2022 Article: 325
Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass Xianying CaoMinhua Sun Original Paper 21 September 2022 Article: 324
Cu12@Au30Ag12: a magnetic pentakis icosidodecahedron molecule with core–shell configuration Zhaohua ChenZun Xie Original Paper 20 September 2022 Article: 323
Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism Xiaohong MaJinfei MeiHongqi Ai Original Paper 20 September 2022 Article: 322
In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN) Leila HokmabadyNajmeh Fani Original Paper 17 September 2022 Article: 321
Design of graphene and nanotubes from aromatic compounds: a theoretical study Asaad Ali LateefHasan R. Obayes Original Paper 17 September 2022 Article: 320
Epicatechin analogues may hinder human parainfluenza virus infection by inhibition of hemagglutinin neuraminidase protein and prevention of cellular entry Sidharth BhasinMegh NadarYasha Hasija Original Paper 16 September 2022 Article: 319
Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach Márcio Oliveira AlvesPaulo Fernando Ribeiro OrtegaJoão Pedro Braga Original Paper 16 September 2022 Article: 318
Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation Yuhang ZhangJianfei XuRe Xia Original Paper 16 September 2022 Article: 317
GCMC and electronic evaluation of pesticide capture by IRMOF systems Nailton Martins RodriguesMatheus Figueiredo de SouzaJoão Batista Lopes Martins Original Paper 15 September 2022 Article: 316
Virtual screening and molecular dynamic study of potential new binders to mTOR Fernanda D. BotelhoEugenie NepovimovaTanos C. C. Franca Original Paper 14 September 2022 Article: 315
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach Lucas W. de LimaSara Figueirêdo de Alcântara MoraisAtaualpa A. C. Braga Original Paper 14 September 2022 Article: 314
Machine learning the frontier orbital energies of SubPc based triads Freja E. StormLinnea M. FolkmannKurt V. Mikkelsen Original Paper 13 September 2022 Article: 313
A mechanism study of sodium dodecylbenzene sulfonate on oil recovery: effect of branched chain structure Shiyan WangHuiying GuoShundong Yuan Original Paper 13 September 2022 Article: 312
Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches Vitor Won-Held RabeloIzabel Christina Nunes de Palmer PaixãoPaula Alvarez Abreu Original Paper 12 September 2022 Article: 311
Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS2 for optoelectronic applications M. Junaid Iqbal KhanJuan LiuJaved Ahmad Original Paper 12 September 2022 Article: 310
Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F Víctor S. A. BonfimLeonardo BaptistaAntônio C. F. Santos Original Paper 12 September 2022 Article: 309
Role of monomolecular water and bimolecular water in IO + CH2O reaction Peng ZhangBing HeYunju Zhang Original Paper 12 September 2022 Article: 308
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters Giovana V. FonsecaGabriel F. S. FernandesLuiz F. A. Ferrão Original Paper 10 September 2022 Article: 307
Non-radiative deactivation of excited cytosine: probing of different DFT functionals and basis sets in solvents with different polarity T. D. ChernevaM. M. TodorovaV. B. Delchev Original Paper 09 September 2022 Article: 306
A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling Hien T. T. LaiLy H. NguyenDuc Nguyen-Manh Original Paper Open access 08 September 2022 Article: 305
Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation Changsheng LiZilin WangLei Ma Original Paper 08 September 2022 Article: 304
The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations Yi-Yu SuXue-Chen LiuQi-Jun Liu Original Paper 07 September 2022 Article: 303
A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects Fahimeh AlirezapourKourosh BamdadNarjes Ebrahimi Original Paper 06 September 2022 Article: 302
Infrared intensities of \((B_{6}C)^{2-}\): a true challenge for DFT methods Wagner E. RichterLeonardo J. Duarte Original Paper 06 September 2022 Article: 301
Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study Yaser RostamiyanNavid ShahabAmin Hamed Mashhadzadeh Original Paper 06 September 2022 Article: 300
Nitrogen-rich polycyclic pentazolate salts as promising energetic materials: theoretical investigating Hao-Ran WangChong ZhangXue-Hai Ju Original Paper 06 September 2022 Article: 299
Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study Marjan SharifiEhsan Heidaryan Original Paper 06 September 2022 Article: 298
DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses Evan Abdulkareem MahmoodMohammad Reza Poor HeraviSepideh Habibzadeh Original Paper 06 September 2022 Article: 297
Computational discovery of novel inhibitory candidates targeting versatile transcriptional repressor MBD2 Zihni Onur Çalışkaner Original Paper 06 September 2022 Article: 296
A drug repurposing endeavor to discover a multi-targeting ligand against RhlR and LasR proteins from opportunistic human pathogen Pseudomonas aeruginosa Nilkanta ChowdhuryAngshuman Bagchi Original Paper 05 September 2022 Article: 295
Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study Ponnadurai RamasamiThomas A. Ford Original Paper 05 September 2022 Article: 294
Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation Caio M. PortoGabriel de A. BarrosNelson H. Morgon Original Paper 05 September 2022 Article: 293
Distinct binding mode of BAFF antagonist antibodies belimumab and tabalumab, analyzed by computer simulation Yaxin JiangJian SunJing Wei Original Paper 05 September 2022 Article: 292
Reactions of Ru(III)-drugs KP1019 and KP418 with guanine, 2′-deoxyguanosine and guanosine: a DFT study Pramod Kumar ShahNihar R. JenaPradeep Kumar Shukla Original Paper 05 September 2022 Article: 291
The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study Nafiseh KarimiJaber Jahanbin SardroodiAlireza Ebrahimzadeh Rastkar Original Paper 03 September 2022 Article: 290
Adsorption mechanisms of different toxic molecular gases on intrinsic C2N and Ti-C2N-V monolayer: a DFT study Yan LiuLifen Guo Original Paper 03 September 2022 Article: 289