Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method F. Z. GasmiR. ChemamH. Meradji Original Paper 27 November 2020 Article: 356
Correction to: MEAM-based MD calculations of melting temperature for Fe Hak-Son JinSe-Won KimHe Yang Correction 27 November 2020 Article: 355
Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide Amr MohamedAsmaa M. FahimMedhat A. Ibrahim Original Paper 26 November 2020 Article: 354
In-silico identification of adsorbent for separation of ethane/ethylene mixture Viral A. SolankiBhaskarjyoti Borah Original Paper 26 November 2020 Article: 353
Reaction mechanism of chloramphenicol with hydroxyl radicals for advanced oxidation processes using DFT calculations Lejin XuWuyang LiJun Yang Original Paper 26 November 2020 Article: 352
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex Fu-de RenWen-jing ShiZhao-yang Shi Original Paper 25 November 2020 Article: 351
Electrocatalysis of molecular oxygen reduction reaction at liquid-liquid interface and DFT computational study of proton transfer from the conjugate acid of 2,2′-dipyridylamineto oxygen Fatemeh Soleymani-Bonoti Original Paper 25 November 2020 Article: 350
Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potential Benedict I. ItaHitler LouisNelson I. Nzeata Original Paper 24 November 2020 Article: 349
Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system) Abbas HamidiHamid Reza ShamloueiBijan Mombeini Goodajdar Original Paper 23 November 2020 Article: 348
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants Jie ZhuPeng-wei ZhuPeng-cheng Wang Original Paper 21 November 2020 Article: 347
Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells Yassir BouzinebAhmed SlimiMohammed Bouachrine Original Paper 21 November 2020 Article: 346
Amine-functionalized ionic liquids for CO2 capture Xueying ZhuZijiao ChenHongqi Ai Original Paper 19 November 2020 Article: 345
Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes Yuanyuan SunBo ShiYanli Zeng Original Paper 17 November 2020 Article: 344
DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1–20) clusters Meriem BenaidaKamal Eddine AiadiMoussab Harb Original Paper 17 November 2020 Article: 343
Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics Tayyaba IftikharUsman AliMuhammad Shoaib Original Paper 17 November 2020 Article: 342
Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity Ali AlsalmeT. PooventhiranRenjith Thomas Original Paper 16 November 2020 Article: 341
Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA Martiniano BelloAlberto Martínez-MuñozIrving Balbuena-Rebolledo Original Paper 12 November 2020 Article: 340
Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture João R. Bezerra-NetoLucas L. BezerraPedro de Lima-Neto Original Paper 11 November 2020 Article: 339
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates Meshari AlazmiOlaa Motwalli Original Paper 11 November 2020 Article: 338
Probing the structural, electronic, and adsorptive properties of Au16O2– clusters Qian ZhanXi-Lin TianHuai-Qian Wang Original Paper 10 November 2020 Article: 337
Embedded atom method potential for hydrogen on palladium surfaces Ryan A. CiufoGraeme Henkelman Original Paper 09 November 2020 Article: 336
Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study Yuhang ZhangQing AnRe Xia Original Paper 06 November 2020 Article: 335
Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory Tianwei MuYu XiGang Chen Original Paper 06 November 2020 Article: 334
Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine Hongyu ZhuJunyong WuGuoliang Dai Original Paper 06 November 2020 Article: 333