High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials Faheem AbbasMohsen D. MohammadiErnest C. Agwamba Original Paper 03 January 2023 Article: 31
Catalytic isomerization of glucose to fructose over organic ligands: a DFT study Tao YuDexin FengMaochang Liu Original Paper 31 December 2022 Article: 30
Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution Peng LiuShanshan DaiYuanqiang Zhu Original Paper 31 December 2022 Article: 29
Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide Jun CaoMeihua ZhaoPeng Ma Original Paper 30 December 2022 Article: 28
Analysis of the protection of copper corrosion by using amino acid inhibitors Mustafa M. KadhimKhalid O. AlabboodiAhmed Mahdi Rheima Original Paper 30 December 2022 Article: 27
A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms Shuang YueChengli WuKun Li Original Paper 29 December 2022 Article: 26
Studies of the symmetric binding mode of daclatasvir and analogs using a new homology model of HCV NS5A GT-4a Kholoud A. SaadMohammed A. EldawyKhaled M. Elokely Original Paper Open access 29 December 2022 Article: 25
Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations Shu CaoChangbin TanJun Lv Original Paper 28 December 2022 Article: 24
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators Pallavi VermaChandravir SinghAjay Singh Verma Original Paper 28 December 2022 Article: 23
On the ability of machine learning methods to discover novel scaffolds Rishi JagdevThomas Bruun MadsenPaul W. Finn Original Paper 27 December 2022 Article: 22
Mechanism of Erzhiwan in treating osteoporosis based on molecular docking technology and molecular dynamics simulation Yanling LiZiliang LiWeijuan Han Original Paper 24 December 2022 Article: 21
Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study Hoang Van NgocTrieu Quynh TrangChu Viet Ha Original Paper 24 December 2022 Article: 20
Design of short peptides and peptide amphiphiles as collagen mimics and an investigation of their interactions with collagen using molecular dynamics simulations and docking studies Ryan M. HeiseIpsita A. Banerjee Original Paper 24 December 2022 Article: 19
Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives Susanta Ghanta Original Paper 24 December 2022 Article: 18
Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics Md. Rimon ParvesYasir Mohamed RizaSadia Jaman Original Paper 23 December 2022 Article: 17
Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis Yanjiao QiYue LiuHong Zhang Original Paper 22 December 2022 Article: 16
Adsorption of ammonia on ZrOx-modified graphene nanoribbon: a first-principle investigation Ahmad I. AyeshMaitha D. El-Muraikhi Original Paper Open access 22 December 2022 Article: 15
Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods S. GaguiH. MeradjiA. K. Kushwaha Original Paper 21 December 2022 Article: 14
Insight into the nature of the noncovalent interactions of furan, pyridine, and pyrazine with AtX Xiaoxiao ZhangJunyong WuGuoliang Dai Original Paper 20 December 2022 Article: 13
Improved docking of peptides and small molecules in iMOLSDOCK D. Sam PaulP. Karthe Original Paper 20 December 2022 Article: 12
The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study Xiaolei Liu Original Paper 19 December 2022 Article: 11
Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study Wang Xuchun Original Paper 17 December 2022 Article: 10
Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach Shibambika MannaPragati SamalDitipriya Hazra Original Paper 16 December 2022 Article: 9
Computational investigation on the effect of the lysine 2-hydroxyisobutyrylation on argininosuccinate synthetase 1 conformational dynamics in Botrytis cinerea Ruihan WuJuan Du Original Paper 13 December 2022 Article: 8
Quasi-planar Co atom-doped boron cluster: CoB192− Qi Liang LuXiao Dong LiuChen Ri Wang Original Paper 10 December 2022 Article: 7
Exploration of natural product database for the identification of potent inhibitor against IDH2 mutational variants for glioma therapy Poornimaa MuraliRamanathan Karuppasamy Original Paper 09 December 2022 Article: 6
Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study Rajneesh KumarSantosh Kumar YadavAjeet Singh Original Paper 09 December 2022 Article: 5
Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors Abrar U. HassanSajjad H. SumrraMuhammad N. Zafar Original Paper 09 December 2022 Article: 4
Silico analysis of the target and possible mechanism of lomustine in the treatment of primary glioblastoma Tieying ZhangDongdong ZhangFeng Shi Original Paper 08 December 2022 Article: 3
Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities Nicolas A. SzewczukPablo R. DuchowiczRosana M. Lobayan Original Paper 08 December 2022 Article: 2
Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics Guy Maurel Dzifack KenfackFridolin Tchangnwa NyaJeanet Conradie Original Paper 05 December 2022 Article: 1