| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Characterization of the inhibition mechanism of a tissuefactor inhibiting single-chain variable fragment: a combined computational approach
|
Vermeulen, Jan-G
|
|
|
26 |
4 |
|
article
|
| 2 |
Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine
|
Khan, Raza Ullah
|
|
|
26 |
4 |
|
article
|
| 3 |
Computational studies on nitro derivatives of BN indole as high energetic material
|
Gupta, Satyendra
|
|
|
26 |
4 |
|
article
|
| 4 |
Crack and its interaction with defects in Al coated with Cu50Zr50 metallic glass thin film: an MD simulation study
|
Gupta, Pradeep
|
|
|
26 |
4 |
|
article
|
| 5 |
Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs
|
de la Garza, Cesar Gabriel Vera
|
|
|
26 |
4 |
|
article
|
| 6 |
Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer’s disease therapy
|
Kumi, Ransford Oduro
|
|
|
26 |
4 |
|
article
|
| 7 |
Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer’s disease therapy
|
Kumi, Ransford Oduro
|
|
|
26 |
4 |
|
article
|
| 8 |
First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes
|
Sikri, Gaurav
|
|
|
26 |
4 |
|
article
|
| 9 |
First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface
|
Feng, Shou Chun
|
|
|
26 |
4 |
|
article
|
| 10 |
Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions
|
Tian, Yongpan
|
|
|
26 |
4 |
|
article
|
| 11 |
Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions
|
Tian, Yongpan
|
|
|
26 |
4 |
|
article
|
| 12 |
Linear correlation models for the redox potential of organic molecules in aqueous solutions
|
Ortiz-Rodríguez, Jessica C.
|
|
|
26 |
4 |
|
article
|
| 13 |
Mechanical, electronic and stability properties of multi-walled beryllium oxide nanotubes and nanopeapods: a density functional theory study
|
Rostamiyan, Y.
|
|
|
26 |
4 |
|
article
|
| 14 |
Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics
|
Jensen, Tomas L.
|
|
|
26 |
4 |
|
article
|
| 15 |
Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics
|
Jensen, Tomas L.
|
|
|
26 |
4 |
|
article
|
| 16 |
Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene
|
Rasouli, Sajad
|
|
|
26 |
4 |
|
article
|
| 17 |
Monolayer Mo2C as anodes for magnesium-ion batteries
|
Fan, Kaimin
|
|
|
26 |
4 |
|
article
|
| 18 |
QM/MM investigation of substrate binding of subclass B3 metallo-β-lactamase SMB-1 from Serratia marcescents: insights into catalytic mechanism
|
Mu, Xia
|
|
|
26 |
4 |
|
article
|
| 19 |
Structural and electronic properties of nanosize semiconductor HfSin0/−/2− (n = 6–16) material: a double-hybrid density functional theory investigation
|
Dong, Caixia
|
|
|
26 |
4 |
|
article
|
| 20 |
The C-terminal domain of M. tuberculosis ECF sigma factor I (SigI) interferes in SigI-RNAP interaction
|
Mallick Gupta, Aayatti
|
|
|
26 |
4 |
|
article
|
| 21 |
The influence of temperature and component proportion on stability, sensitivity, and mechanical properties of LLM-105/HMX co-crystals via molecular dynamics simulation
|
Li, Ming-yao
|
|
|
26 |
4 |
|
article
|
| 22 |
The mechanism of the ozonolysis on the surface of C70 fullerene: the electron localizability indicator study
|
Bil, Andrzej
|
|
|
26 |
4 |
|
article
|
| 23 |
Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid
|
Zhao, Wensi
|
|
|
26 |
4 |
|
article
|
| 24 |
Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons
|
Javan, Masoud
|
|
|
26 |
4 |
|
article
|
| 25 |
Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons
|
Javan, Masoud
|
|
|
26 |
4 |
|
article
|
| 26 |
Theoretical study of the reduction in sensitivity of copper azide following encapsulation in carbon nanotubes
|
Zhang, Guo-Ying
|
|
|
26 |
4 |
|
article
|
| 27 |
The Raman and IR vibration modes of metal pentazolate hydrates [Na(H2O)(N5)]·2H2O and [Mg(H2O)6(N5)2]·4H2O
|
Qin, Han
|
|
|
26 |
4 |
|
article
|
| 28 |
Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method
|
Moraes, Edimilson S.
|
|
|
26 |
4 |
|
article
|
| 29 |
The study of conformational changes in photosystem II during a charge separation
|
Kulik, Natalia
|
|
|
26 |
4 |
|
article
|
| 30 |
Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study
|
Chen, Qinyi
|
|
|
26 |
4 |
|
article
|
| 31 |
Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study
|
Chen, Qinyi
|
|
|
26 |
4 |
|
article
|
| 32 |
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
|
Ma, Yucong
|
|
|
26 |
4 |
|
article
|
Journal description