CO2 adsorption enhancement and charge transfer characteristics for composite graphene doped with atoms at defect sites Ning YangZhenyu LiuYunlong Zhou Original Paper 31 January 2023 Article: 60
First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties H. ZianiA. GueddimN. Bouarissa Original Paper 31 January 2023 Article: 59
Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation Min WuFeng GaoFeng Zhang Original Paper 30 January 2023 Article: 58
Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMo6O24]5− Meriem AlmiMeijuan ZhouMichael Springborg Original Paper 30 January 2023 Article: 57
Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study Xiaomin SongMeishan WangYuanju Li Original Paper 28 January 2023 Article: 56
Targeting Y220C mutated p53 by Foeniculum vulgare-derived phytochemicals as cancer therapeutics Saksham GargJapneet SinghSmita Rastogi Verma Original Paper 26 January 2023 Article: 55
Insight into the glycerol extraction from biodiesel using deep eutectic solvents Zhassulan SailauAbay SerikkanovKainaubek Toshtay Original Paper 26 January 2023 Article: 54
Fragmentation route of doubly ionized benzene, aniline, and nitroanilines monomers using a novel protocol from density functional theory and QTAIM Carlos X. OliveiraFabio L.P. CostaGunar V. S. Mota Original Paper 26 January 2023 Article: 53
Intermolecular interactions between the heavy-atom analogues of acetylene T2H2 (T = Si, Ge, Sn, Pb) and HCN Yishan ChenLifeng YaoFan Wang Original Paper 23 January 2023 Article: 52
Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study Shahid DuranSyed Tarique Moin Original Paper 21 January 2023 Article: 51
Molecular dynamics simulations of the decomposition and Us–Up relationship of RDX molecular crystal subjected to high velocity impact P. PahariA. D. P. RaoM. Warrier Original Paper 21 January 2023 Article: 50
Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules José L. RodriguesRaphael F. LigorioLeonardo H. R. Dos Santos Original Paper 20 January 2023 Article: 49
Hydrogen physisorption on the (BeO)n, B2H4(Be,Ti), and B6Ti3 metal clusters: a computational study of energies and atomic charges L. C. VasconcellosE. F. V. de CarvalhoO. Roberto-Neto Original Paper 20 January 2023 Article: 48
Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug Mustafa M. KadhimTaleeb Zedan TabanS. Alomar Original Paper 19 January 2023 Article: 47
A PLS study on the psychotropic activity for a series of cannabinoid compounds Laise P. A. ChiariAldineia P. da SilvaAlbérico B. F. da Silva Original Paper 19 January 2023 Article: 46
Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study Arunkumar AmmasiRagavan IruthayarajMohd Shkir Original Paper 19 January 2023 Article: 45
A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study Muhammad MoinAbdul Waheed AnwarNajam Ul Haq Original Paper 19 January 2023 Article: 44
Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at) Hong-Yan LiDing WeiQi-Jun Liu Original Paper 19 January 2023 Article: 43
Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method Larissa. C. A. SouzaRegis V. A. AbreuCleber P. A. Anconi Original Paper 18 January 2023 Article: 42
The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces Song HuPeijie WangXue-Rong Shi Original Paper 17 January 2023 Article: 41
Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach Jenn-Kun KuoYu-Ting TsaiChun-Hung Lin Original Paper 16 January 2023 Article: 40
TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading Bao-sen ZhangShu-hai ZhangShang-biao Feng Original Paper 14 January 2023 Article: 39
Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity L. MessaadiaS. KiamoucheM. Benamira Original Paper 14 January 2023 Article: 38
Non-covalent interactions in the monohydrated complexes of 1,2,3,4–tetrahydroisoquinoline Santu DasAbhijit Chakraborty Original Paper 11 January 2023 Article: 37
Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study Daniel Alpízar-PedrazaAnia de la Nuez VeulensÁngel Sánchez-Lamar Original Paper 11 January 2023 Article: 36
In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways Md. Rubel HossenSourav BiswasM Obayed Ullah Original Paper 10 January 2023 Article: 35
Theoretic measure and thermal properties of a standard Morse potential model C. A. OnateI. B. OkonG. O. Jude Original Paper 10 January 2023 Article: 34
Multilamellar spherical micelles of alkali lignin: dissipative particle dynamics simulations Guodian ZhuJingqi ShangGuoqiang Yin Original Paper 09 January 2023 Article: 33
Density function theory calculation to study the oxidation potential of electron-donating compounds; affirming the oxidation mechanism by NICS calculations Abolghasem BeheshtiEslam PourbasheerMohammad Reza Ganjali Original Paper 07 January 2023 Article: 32