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MEAM-based MD calculations of melting temperature for Fe Hak-Son JinSe-Won KimHe Yang Original Paper 01 July 2020 Article: 189
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An adaptive design approach for defects distribution modeling in materials from first-principle calculations Maicon Pierre LourençoAlexandre dos Santos AnastácioMaurício Chagas da Silva Original Paper 01 July 2020 Article: 187
Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials Chanukorn TabtimsaiWandee RakraiBanchob Wanno Original Paper 30 June 2020 Article: 186
Mechanical response of nanoporous nickel investigated using molecular dynamics simulations Cheng-Da WuYu-Wei ChengGuan-Wen Hong Original Paper 30 June 2020 Article: 185
Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment Anjali MaanRamling S. MathpatiVikas D. Ghule Original Paper 27 June 2020 Article: 184
A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum Leonid GorbMykola IlchenkoJerzy Leszczynski Original Paper 25 June 2020 Article: 183
Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP] Yogesh BadheRakesh GuptaBeena Rai Original Paper 25 June 2020 Article: 182
The strategy for improving the stability of nitroform derivatives—high-energetic oxidant based on hexanitroethane Yongli HeHe ZhangMeifang Lv Original Paper 23 June 2020 Article: 181
Thermally induced stress in a nanoconfined gas medium Reza RabaniGhassem HeidarinejadEbrahim Shirani Original Paper 23 June 2020 Article: 180
Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT V. L. FurerL. I. PotapovaV. I. Kovalenko Original Paper 19 June 2020 Article: 179
A linker of the proline-threonine repeating motif sequence is bimodal Munir Salomão SkafIgor PolikarpovIvana M. Stanković Original Paper 19 June 2020 Article: 178
Atmospheric chemistry of CFCl2O2: a theoretical study on mechanisms and kinetics of the CFCl2O2 + ClO reaction Yunju ZhangBing HeYuxi Sun Original Paper 15 June 2020 Article: 177
Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture Ye-Bai ShiJian GongXin Ju Original Paper 13 June 2020 Article: 176
Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine Yan HuangQian ZhangBin-Dong Li Original Paper 11 June 2020 Article: 175
Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study Norma Flores-HolguínAsghar AbbasDaniel Glossman-Mitnik Original Paper 11 June 2020 Article: 174
Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures Goutam DeyAbhijit Chakraborty Original Paper 10 June 2020 Article: 173
Adenine based molecular junction as biosensor for detection of toxic phosgene gas Rajan VohraRavinder Singh SawhneyRavinder Kumar Original Paper 10 June 2020 Article: 172
Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes F. HoushmandR. FriedmanJ. Schofield Original Paper 10 June 2020 Article: 171
Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition F. S. CarvalhoJ. P. BragaR. C. O. Sebastião Original Paper 10 June 2020 Article: 170
Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug Zeng YulinOuyang ShuosiJing Zhao Original Paper 09 June 2020 Article: 169
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane Mouhi Eddine HachimKarima SadikAziz Aboulmouhajir Original Paper 09 June 2020 Article: 168
Studies on the interfacial behavior of DPPC/DPPG mixed monolayers in the presence of fluoxetine Bin XieChangchun HaoRunguang Sun Original Paper 08 June 2020 Article: 167
Fullerene-intercalated graphene nanocontainers for gas storage and sustained release Dangxin MaoXiaogang WangSongwei Zeng Original Paper 06 June 2020 Article: 166
A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation Qusai IbrahimRokhsareh Akbarzadeh Original Paper 04 June 2020 Article: 165