Orchestrating the impact of antisites and vacancy defects on the elastic and optoelectronic properties of boron arsenide Akbar HussainShabeer Ahmad MianJoonkyung Jang Original Paper 02 December 2023 Article: 393
Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO–based plastic bonded explosive Guoqi GuoFang ChenDuanlin Cao Original Paper 01 December 2023 Article: 392
Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principle Shihang SunLu YangXinying Tang Original Paper 01 December 2023 Article: 391
First-principle study of shear deformation effect on Mg adsorption by monolayer SnS2 Mengting MaGuili LiuGuoying Zhang Original Paper 30 November 2023 Article: 390
First-principle study on the geometric and electronic structure of Mg-doped LiNiO2 for Li-ion batteries Huili LiYanchen ZhuQinghua Zhou Original Paper 30 November 2023 Article: 389
Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics C. VidyaI. RagavanMohd Shkir Original Paper 29 November 2023 Article: 388
A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan Shilpa YadavNeeti MisraLeena Khanna Original Paper 27 November 2023 Article: 387
The chemical recognition of hydrogen fluoride via B24N24 nanocage: quantum chemical approach Aide WangJinde CuiQingrun Liu Original Paper 25 November 2023 Article: 386
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations Ning-Chao ZhangShi-Yi WangCheng-Lu Jiang Original Paper 24 November 2023 Article: 385
Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant Lei YangJiake FanWeihua Zhu Original Paper 24 November 2023 Article: 384
Electric field-driven up-and-down motion of the flexible tail of Al13+ cluster system—a nano-scale flipper Surajit GuinSasthi Charan HalderAtish Dipankar Jana Original Paper 21 November 2023 Article: 383
Identification of microbes using single-layer graphene-based nano biosensors Manisha MakwanaAjay M Patel Original Paper 21 November 2023 Article: 382
CO2 reduction reaction on Sc-doped nanocages as catalysts Eyhab AliMohammed Abdulkadhim SayahRathab Abbass Original Paper 20 November 2023 Article: 381
Adsorption of some cationic dyes onto two models of graphene oxide Emma MounraAlhadji MalloumJeanet Conradie Original Paper Open access 18 November 2023 Article: 380
Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications Jitendra Kumar BairwaMonika RaniAjay Singh Verma Original Paper 17 November 2023 Article: 379
Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study Malak BounbaâMohamed KhuiliMohamed Houmad Original Paper 15 November 2023 Article: 378
Evaluating the chaos game representation of proteins for applications in machine learning models: prediction of antibody affinity and specificity as a case study Andrea ArsiccioLorenzo StrattaTim Menzen Original Paper 15 November 2023 Article: 377
Electric field effect on \(\mathrm {Hf_{x} Ti_{y} O_{2(x+y)}}\) clusters for applications in MOSFETs and DSSCs: a DFT study Shilpa KashyapKriti Batra Original Paper 15 November 2023 Article: 376
Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals Yin-Ping MaGui-Chang Wang Original Paper 15 November 2023 Article: 375
Analysis of the mechanism of enhanced heat transfer by nanofluids Liang ZhangXinyue YaoHuimin Zhang Original Paper 14 November 2023 Article: 374
Theoretical design and evaluation of efficient small donor molecules for organic solar cells Adeel MubarikFaiza ShafiqXue-Hai Ju Original Paper 13 November 2023 Article: 373
The evolution of atomistic structure and mechanical property of coke in the gasification process with CO2 and H2O at different temperatures: A ReaxFF molecular dynamics study Zixin XiongKejiang LiJianliang Zhang Original Paper 13 November 2023 Article: 372
Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations Xuehua ZhangWenqi LiangBei Li Original Paper 13 November 2023 Article: 371
Electronic structure and molecular properties of nitisinone and mesotrione in water Richard ImrichJuraj ŠtofkoCyril Rajnák Original Paper Open access 13 November 2023 Article: 370
Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study Subhechha SabudMadhumita BeraJagannath Pal Original Paper 13 November 2023 Article: 369
Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide Zhenghong XuZijia XiongJin Fan Original Paper 11 November 2023 Article: 368
Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation Jinping WuPeng LiYixiao Bai Original Paper 11 November 2023 Article: 367
Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study Subhendu Sekhar BagSayantan SinhaSuravi Paul Original Paper 11 November 2023 Article: 366
Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs Yassir BouzinebAsmae FitriMohammed Bouachrine Original Paper 10 November 2023 Article: 365
Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations Mourad Zouaoui-RabahLahcène BekriYemouna Madaoui Original Paper 09 November 2023 Article: 364
Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n = 1 ~ 3) based on density functional theory Li-e LiuZhi-gang FangDai-xia Wei Original Paper 07 November 2023 Article: 363
First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide Lin WeiGuiLi LiuGuoYing Zhang Original Paper 06 November 2023 Article: 362
Generation of focused drug molecule library using recurrent neural network Jinping ZouLong ZhaoShaoping Shi Original Paper 06 November 2023 Article: 361