Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C–S–H gel Dawei SunYan ZhengZhiyong Wang Original Paper 06 January 2022 Article: 29
Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents Qinghong YangXujiang WanLaicai Li Original Paper 05 January 2022 Article: 28
Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight Deeksha RDeepak Kumar Original Paper 04 January 2022 Article: 27
Structural stability, elasticity, thermodynamics, and electronic structures of L12-type Ni3X (X = Al, Ti, V, Nb) phases under external pressure condition Y. H. WuJ. S. ChenK. Xiong Original Paper 03 January 2022 Article: 26
DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether YaMei ZhaoMengDan HuoHongJi Zhou Original Paper 31 December 2021 Article: 25
Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach Morteza SadeghiMehran MiroliaeiMohammad Moradi Original Paper 30 December 2021 Article: 24
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol Santiago José Guevara-MartínezFrancisco Villanueva-MejiaManuel Arroyo-Albiter Original Paper 30 December 2021 Article: 23
Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study Wilmer Esteban Vallejo NarváezCesar Gabriel Vera de la GarzaSerguei Fomine Original Paper 30 December 2021 Article: 22
Probing the self-diffusion process in Aluminium Junais Habeeb Mokkath Original Paper 29 December 2021 Article: 21
Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen Mehdi D. Esrafili Original Paper 28 December 2021 Article: 20
The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications Roozbeh SabetvandHesamodin Jami Original Paper 28 December 2021 Article: 19
Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells Fareeha YasmeenMuhammad Usman AlviMuhammad Misbah ur Rehman Original paper 28 December 2021 Article: 18
In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer Hezha O. RasulBakhtyar K. AzizArif Kivrak Original Paper 28 December 2021 Article: 17
In silico studies of interactions of peptide-conjugated cholesterol metabolites and betulinic acid with EGFR, LDR, and N-terminal fragment of CCKA receptors Madeline M. BashantSaige M. MitchellIpsita A. Banerjee Original Paper 28 December 2021 Article: 16
Three types of noncovalent interactions studied between pyrazine and XF Junyong WuHua YanGuoliang Dai Original Paper 27 December 2021 Article: 15
The deleterious impact of a non-synonymous SNP on protein structure and function is apparent in hypertension Kavita SharmaKanipakam HemaM. A. Qadar Pasha Original Paper 27 December 2021 Article: 14
Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering Sarajit BiswasMolly De Raychaudhury Original Paper 23 December 2021 Article: 13
A comparison of CO oxidation on cleaned ZnO \((10\overline{1 }0)\) surface and defective ZnO \((10\overline{1 }0)\) surface using density functional theory studies Vo Thanh CongNguyen Van SonSon Quynh Thai Pham Original Paper 22 December 2021 Article: 12
Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study Hakan S. SayinerFatma KandemirliFatemeh Mollaamin Original Paper 20 December 2021 Article: 11
Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations Ryosuke SaitoKyohei ImaiNoriyuki Kurita Original Paper 16 December 2021 Article: 10
Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations Junhao HuangBaichun HuJian Wang Original Paper 14 December 2021 Article: 9
Mixing ReaxFF parameters for transition metal oxides using force-matching method Adam WłodarczykMariusz UchrońskiBartłomiej M. Szyja Original Paper Open access 14 December 2021 Article: 8
Influence of donor–acceptor groups on the electrical and optical properties of C50 fullerene Ali AyoubikaskooliAbdol Mohammad GhaediYadollah Saghapour Original Paper 10 December 2021 Article: 7
Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts Akbar HassanpourMaedeh KamelZahra ghulinezhad ahangari Original Paper 10 December 2021 Article: 6
Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study R. KarthickG. VelrajS. Karthikeyan Original Paper 10 December 2021 Article: 5
Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation—a first principles structural study Madhura HulyalkarWenye YeLeslie T. Mushongera Original Paper 10 December 2021 Article: 4
Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives Lian ZengJunyan LiJianguo Zhang Original Paper 07 December 2021 Article: 3
How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically? Arezo RahiminezhadMahboube Eslami MoghadamA. Wahid Mesbah Original Paper 07 December 2021 Article: 2
Essential features for antioxidant capacity of ascorbic acid (vitamin C) Kelton L. B. SantosVitor A. N. BragançaRosivaldo S. Borges Original Paper 03 December 2021 Article: 1