Theoretical design of new insensitive high energy metal complexes based on the double fused-ring insensitive ligands strategy Qiong WuGaojie YanYunping Zhou Original Paper 02 March 2023 Article: 84
Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids Wenjing DingZhan ZhangChang-guo Zhan Original Paper 02 March 2023 Article: 83
Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study Milad AlizadehYadollah Bayat Original Paper 02 March 2023 Article: 82
Study on Maillard reaction mechanism by quantum chemistry calculation Yubi GaoJunjian MiaoKeqiang Lai Original Paper 01 March 2023 Article: 81
The single-atom catalytic activity of the hydrogen evolution reaction of the experimentally synthesized boridene 2D material: a density functional theory study Zhaoju GaoZhijing HuangYusong Tu Original Paper 01 March 2023 Article: 80
Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory Arunkumar KathiravanMadhu Deepan KumarMadhavan Jaccob Original Paper 01 March 2023 Article: 79
Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method Gui-Yun HangTao WangHui-Ming Shen Original Paper 27 February 2023 Article: 78
Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis Állefe Barbosa CruzNicolas Nascimento CiribelliDouglas Henrique Pereira Original Paper 25 February 2023 Article: 77
Identification of novel C-15 fluoro isosteviol derivatives for GABA-AT inhibition by in silico investigations Punam SalariaParameswari AkshinthalaAmarendar Reddy M Original Paper 24 February 2023 Article: 76
Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts Dmitry V. KhakimovTatyana S. Pivina Original Paper 24 February 2023 Article: 75
Molecular modeling of mordant black dye for future applications as visible light harvesting materials with anchors: design and excited state dynamics Abrar U. HassanSajjad H. SumrraMuhammad Imran Original Paper 24 February 2023 Article: 74
Directed regulation mechanism on chlorine substitution of PCDD/Fs isomers based on quantum chemical computation Meiling HouWenJie ZhangWanglai Cen Original Paper 23 February 2023 Article: 73
Ab initio study of the adsorption of SO2 on single-atom Cu-decorated ZnO(0001) surface Erika Camarillo-SalazarReyes Garcia-DiazGregorio Hernández Cocoletzi Original Paper 20 February 2023 Article: 72
Effects of Ge, Si, and B doping on the adsorption and detection properties of C60 fullerene towards methadone in gas and aqua phases: a DFT study Mir Saleh Hoseininezhad-NaminZahra JavanshirElaheh Rahimpour Original Paper 20 February 2023 Article: 71
In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing Eslam A. R. MohamedIslam M. Abdel-RahmanHeba Ali Hassan Original Paper Open access 20 February 2023 Article: 70
Electronic structure, cationic, and excited states of nitrogen-containing spiroborates Andrey E. SidorinSergey A. TikhonovVitaliy I. Vovna Original Paper 17 February 2023 Article: 69
A theoretical investigation on the synergetic effect of hydrogen-bonding interactions and thermodynamic property in the 1: 2 (azacyclopentane-2-one: N-methylolacetamide) ternary complex Hai-fei TangHua ZhongQing-ping Tian Original Paper 16 February 2023 Article: 68
Intramolecular interactions (O-H∙∙∙O, C-H∙∙∙N, N-H∙∙∙π) in isomers of neutral, cation, and anion dopamine molecules: A DFT study on the influence of solvents (water and ethanol) Thekkayil SangeethaSenthilkumar Lakshmipathi Original Paper 11 February 2023 Article: 67
How deeply should we analyze non-covalent interactions? Timothy Clark Original Paper Open access 09 February 2023 Article: 66
Chaos and resonances in the classical scattering of a positron by a model diatomic molecule Luis A. PovedaMaria Izabel MunizJosé R. Mohallem Original Paper 08 February 2023 Article: 65
Correction to: Impact of end‑group modifications and planarity on BDP‑based non‑fullerene acceptors for high‑performance organic solar cells by using DFT approach Muhammad Umar SaeedN. M. A. HadiaRasheed Ahmad Khera Correction 08 February 2023 Article: 64
Theoretical insights into the reaction mechanism and kinetics of ampicillin degradation with hydroxyl radical Seyda AydogduArzu Hatipoglu Original Paper 04 February 2023 Article: 63
Regulation of external electric field on sensitivity of ICM energetic materials Renfa ZhangMeihua ZhaoCongming Ma Original Paper 04 February 2023 Article: 62
Correction to: Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes Fatemeh HoushmandRan FriedmanJeremy Schofield Correction 03 February 2023 Article: 61