Theoretical research about nonmetallic energetic salts with pentazolate anion Hao-Ran WangChong ZhangXue-Hai Ju Original Paper 02 March 2021 Article: 100
Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentials Hak-Son JinSong-Nam HoHe Yang Original Paper 02 March 2021 Article: 99
Molecular design of energetic tetrazine-triazole derivatives Yi LiYanyue LiFang Bao Original Paper 28 February 2021 Article: 98
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2 Arabinda GhoshMonoswi ChakrabortyMohamad Parvez Alam Original Paper 28 February 2021 Article: 97
The redox potential of flavin derivatives as a mediator in biosensors A. H. PakiariM. SalarhajiM. Safapour Original Paper 28 February 2021 Article: 96
Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge Ikechukwu Ogadimma AlisiAdamu UzairuSulaiman Ola Idris Original Paper 27 February 2021 Article: 95
Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors K. HarunaS. MuthuA. A. Al-Saadi Original Paper 27 February 2021 Article: 94
Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions Yuchun LiXiaoting WangHongyan Wang Original Paper 23 February 2021 Article: 93
Effect of ZnO-based nanophotocatalyst on degradation of aniline Reihaneh AshouriBehnam RasekhMostafa Dehghani Mobarakeh Original Paper 22 February 2021 Article: 92
Identifying selective agonists targeting LXRβ from terpene compounds of alismatis rhizoma Chuanjiong LinJianzong LiJinku Bao Original Paper 22 February 2021 Article: 91
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug Haider O. MuhsenAli Obies Muhsen AlmayyaliFatin Fadhel Mahmood Original Paper 21 February 2021 Article: 90
Importance of substituents in ring opening: a DFT study on a model reaction of thiazole to thioamide Xue BaiDan QinLijun Yang Original Paper 21 February 2021 Article: 89
Reactivity between medium-sized silicon cluster and NO2: first principles study Ankur ChahalHaider Abbas Original Paper 18 February 2021 Article: 88
Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations Pravin J. WanjariTejender SinghPrasad V. Bharatam Original Paper 17 February 2021 Article: 87
Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory Xueyan DongZhaofeng YangJucai Yang Original Paper 17 February 2021 Article: 86
Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields Kang-bo SunShu-hai ZhangShu-hong Ba Original Paper 17 February 2021 Article: 85
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines George Baffour PipimErnest Opoku Original Paper 16 February 2021 Article: 84
Molecular modeling on the pressure-driven methane desorption in illite nanoslits Dongbo WangLi ZhangMingli Yang Original Paper 14 February 2021 Article: 83
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures Hari Krishna NeupaneNarayan Prasad Adhikari Original Paper 12 February 2021 Article: 82
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation Zhengwu LongSijia ZhouFu Xu Original Paper 11 February 2021 Article: 81
Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol Marcelo Gonçalves MartinsTiago da Silva AroucheAntonio Maia de Jesus Chaves Neto Original Paper 11 February 2021 Article: 80
Investigation of UV-vis spectra of azobenzene containing carboxyl groups Jianqiang ZhaoYue ZhangGuanlei Wang Original Paper 09 February 2021 Article: 79
A computational study of intercalation of streptozotocin (STZ) into DNA base pairs Muhammad Isa KhanSalma GulzarIrum Noor Original Paper 09 February 2021 Article: 78
Charge transport in polythiophene molecular device: DFT analysis Ankit SirohiBoddepalli SanthiBhushanAnurag Srivastava Original Paper 08 February 2021 Article: 77
Elucidation of the hetero-dimeric binding activity of LasR and RhlR proteins with the promoter DNA and the role of a specific Phe residue during the biosynthesis of HCN synthase from opportunistic pathogen Pseudomonas aeruginosa Nilkanta ChowdhuryAngshuman Bagchi Original Paper 08 February 2021 Article: 76
Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis, and interaction studies of Rhodanine derivatives for anti-tuberculosis activity Harathi NSreenivasa Reddy PJayasimha Rayalu Daddam Original Paper 06 February 2021 Article: 75
Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability Ria Sinha RoySubhadip GhoshPrasanta K. Nandi Original Paper 05 February 2021 Article: 74
Structural insights into the biological activity of a thioxopyrimidine derivative Luiz F. N. NavesNadia M. BorgesHamilton B. Napolitano Original Paper 05 February 2021 Article: 73
Density functional theory study to functionalization of BC2N nanotubes with cysteine amino acid Xiuyun ZengA. Sarkar Original Paper 05 February 2021 Article: 72
Generative chemistry: drug discovery with deep learning generative models Yuemin BianXiang-Qun Xie Review 04 February 2021 Article: 71
Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study Zohre KaramiAmin Hamed MashhadzadehMohammad Reza Saeb Original Paper 04 February 2021 Article: 70
Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules Marco Aurélio Souza OliveiraRoberta Siqueira Soldaini OliveiraItamar Borges Jr Original Paper 04 February 2021 Article: 69
QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters Anna RovalettiClaudio GrecoUlf Ryde Original Paper Open access 04 February 2021 Article: 68
Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study Xuewen XuRuihao SiYanyan He Original Paper 03 February 2021 Article: 67