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Density functional prediction of non cubic isomers of cubane and nitrated cubanes Frank J. Owens Original Paper 25 April 2020 Article: 109
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Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12 Kosar KhajehHabib AminfarMousa Mohammadpourfard Original Paper 20 April 2020 Article: 106
A density functional theory exploration on the Zn catalyst for acetylene hydration Junqing LiYu ZhaoLihua Kang Original Paper 19 April 2020 Article: 105
Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory Rouhallah RoohzadehMohammad Mahdavi Original Paper 19 April 2020 Article: 104
Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys Feng GaoQi YangGang Jiang Review 18 April 2020 Article: 103
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In silico design of peptides as potential ligands to resistin L. América ChiM. Cristina Vargas Original Paper 15 April 2020 Article: 101
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A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study Emre ÇakmakDilara Özbakır Işın Original paper 11 April 2020 Article: 98
Modeling through space magnetic shielding over the tetrafluoroborate (BF4−) and tetrachloroborate (BCl4−) anions P. Iyyappa RajanS. Mahalakshmi Original Paper 08 April 2020 Article: 97
The topology impact on hydrogen storage capacity of Sc-decorated ever-increasing porous graphene Fatemeh YasarehAli KazempourReza Behjatmanesh-Ardakani Original Paper 07 April 2020 Article: 96
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties I. B. FerreiraC. T. CamposF. E. Jorge Original Paper 07 April 2020 Article: 95
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Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization Ewa D. RaczyńskaJean-François GalWeronika Juras Original Paper Open access 04 April 2020 Article: 93
Ab initio and NBO studies of methyl internal rotation in 1-methyl-2(1H)-quinolinone: effect of aromatic substitution to 1-methyl-2(1H)-pyridone Rajeev K. Sinha Original Paper 04 April 2020 Article: 92
Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase Yu-Xiu NieXiao-Xia ZhangZhi-Yuan Geng Original Paper 03 April 2020 Article: 91