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First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface Shou Chun FengHong Yan MaPeng Peng Hao Original Paper 01 April 2020 Article: 89
Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid Wensi ZhaoJunbo LiuRuifa Jin Original Paper 31 March 2020 Article: 88
Characterization of the inhibition mechanism of a tissuefactor inhibiting single-chain variable fragment: a combined computational approach Jan-G VermeulenFelicity BurtMuriel Meiring Original Paper 26 March 2020 Article: 87
Monolayer Mo2C as anodes for magnesium-ion batteries Kaimin FanJing TangQingqiang Sun Original Paper 26 March 2020 Article: 86
Structural and electronic properties of nanosize semiconductor HfSin0/−/2− (n = 6–16) material: a double-hybrid density functional theory investigation Caixia DongJucai YangJun Lu Original Paper 26 March 2020 Article: 85
The Raman and IR vibration modes of metal pentazolate hydrates [Na(H2O)(N5)]·2H2O and [Mg(H2O)6(N5)2]·4H2O Han QinSheng-Hai ZhuQi-Jun Liu Original Paper 24 March 2020 Article: 84
Computational studies on nitro derivatives of BN indole as high energetic material Satyendra GuptaH. J. Singh Original Paper 24 March 2020 Article: 83
Crack and its interaction with defects in Al coated with Cu50Zr50 metallic glass thin film: an MD simulation study Pradeep GuptaKrishna Chaitanya KatakamNatraj Yedla Original Paper 23 March 2020 Article: 82
Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations Yucong MaTingting ZhouBiao Yang Original Paper 16 March 2020 Article: 81
Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene Sajad RasouliMohammad Reza MoghbeliSousa Javan Nikkhah Original Paper 16 March 2020 Article: 80
Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method Edimilson S. MoraesGustavo F. ReisAntonio M. J. C. Neto Original Paper 16 March 2020 Article: 79
Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine Raza Ullah KhanWeihua Zhu Original Paper 16 March 2020 Article: 78
The C-terminal domain of M. tuberculosis ECF sigma factor I (SigI) interferes in SigI-RNAP interaction Aayatti Mallick GuptaSukhendu Mandal Original Paper 16 March 2020 Article: 77
Mechanical, electronic and stability properties of multi-walled beryllium oxide nanotubes and nanopeapods: a density functional theory study Y. RostamiyanV. MohammadiAmin Hamed Mashhadzadeh Original Paper 12 March 2020 Article: 76
The study of conformational changes in photosystem II during a charge separation Natalia KulikMichal KutýDavid Řeha Original Paper 09 March 2020 Article: 75
First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes Gaurav SikriRavinder Singh Sawhney Original Paper 07 March 2020 Article: 74
The mechanism of the ozonolysis on the surface of C70 fullerene: the electron localizability indicator study Andrzej BilKrzysztof Mierzwicki Original Paper 07 March 2020 Article: 73
Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs Cesar Gabriel Vera de la GarzaWilmer Esteban Vallejo NarváezSerguei Fomine Original Paper 07 March 2020 Article: 72
QM/MM investigation of substrate binding of subclass B3 metallo-β-lactamase SMB-1 from Serratia marcescents: insights into catalytic mechanism Xia MuDingguo Xu Original Paper 07 March 2020 Article: 71
Linear correlation models for the redox potential of organic molecules in aqueous solutions Jessica C. Ortiz-RodríguezJuan A. SantanaDalvin D. Méndez-Hernández Original Paper 07 March 2020 Article: 70
The influence of temperature and component proportion on stability, sensitivity, and mechanical properties of LLM-105/HMX co-crystals via molecular dynamics simulation Ming-yao LiLiang-fei BaiXin Ju Original Paper 07 March 2020 Article: 69
Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer’s disease therapy Ransford Oduro KumiOpeyemi S. SoremekunMahmoud E. S. Soliman Original Paper 04 March 2020 Article: 68
Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions Yongpan TianWenwen ChenBihai Tong Original Paper 04 March 2020 Article: 67
Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study Qinyi ChenHaochi WangJianhua Hou Original Paper 04 March 2020 Article: 66
Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics Tomas L. JensenJohn F. MoxnesDennis Christensen Original Paper Open access 04 March 2020 Article: 65
Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons Masoud JavanRoza JorjaniAli Reza Soltani Original Paper 03 March 2020 Article: 64