Theoretical calculation into the effect of molar ratio on the structures, stability, mechanical properties and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/ 1,3,5-trinitro-1,3,5-triazacyco-hexane cocrystal Ye-Bai ShiLiang-Fei BaiXin Ju Original Paper 03 September 2019 Article: 299
Thermal stability and detonation character of nitro-substituted derivatives of imidazole Butong LiLulin LiSijia Chen Original Paper 03 September 2019 Article: 298
Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation Hamideh BarfeiiZahra Garkani-NejadVahid Saheb Original Paper 03 September 2019 Article: 297
Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study R. SantoshV. Kumar Original Paper 03 September 2019 Article: 296
New paths of cyanogenesis from enzymatic-promoted cleavage of β-cyanoglucosides are suggested by a mixed DFT/QTAIM approach Rafael Díaz-SobacAlma Vázquez-LunaJ. Sergio Durand-Niconoff Original Paper 03 September 2019 Article: 295
UV-vis absorption spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins on the basis of axial ligation and pyridine protonation Pavithra JayachandranAbiram AngamuthuPraveena Gopalan Original Paper 02 September 2019 Article: 294
Effect of CO2 and H2O on the behavior of shale gas confined inside calcite [104] slit-like nanopore: a molecular dynamics simulation study Gabriel BergheSydney KlineRamesh Singh Original Paper 02 September 2019 Article: 293
Modeling of silicon- and aluminum-doped phosphorene nanoflakes Esaú Martínez OlmedoCesar Gabriel Vera de la GarzaSerguei Fomine Original Paper 02 September 2019 Article: 292
Interaction of H2O with (CuS)n, (Cu2S)n, and (ZnS)n small clusters (n = 1–4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions Kerry Wrighton-AranedaRené Ruby-FigueroaDiego Cortés-Arriagada Original Paper 31 August 2019 Article: 291
Electronic structure properties of transition metal dichalcogenide nanotubes: a DFT benchmark Rafael de Alencar RochaWiliam Ferreira da CunhaLuiz Antonio Ribeiro Jr. Original Paper 31 August 2019 Article: 290
Position-dependent mass Schrödinger equation for exponential-type potentials G. OvandoJ. J. PeñaJ. López-Bonilla Original Paper 31 August 2019 Article: 289
H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series Li XinyingCao Xue Original Paper 30 August 2019 Article: 288
Molecular dynamics research on effect of doping defects on properties of PETN Chun-bao QiTao WangGui-yun Hang Original Paper 30 August 2019 Article: 287
Quantum approach to the mechanism of monothiopyrophosphate isomerization Agata PanethPiotr Paneth Original Paper Open access 30 August 2019 Article: 286
Theoretical study on the weak interaction and energy performance of nitroformate salts and nitroformate-based propellant formulations Lixiaosong DuShaohua JinLijie Li Original Paper 30 August 2019 Article: 285
Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study Shamraiz Hussain TalibSajjad HussainKhurshid Ayub Original Paper 30 August 2019 Article: 284
DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine–based high–energy density compounds Raza Ullah KhanSimin ZhuWeihua Zhu Original Paper 29 August 2019 Article: 283
Investigation of reorganization of a nanocrystalline grain boundary network during biaxial creep deformation of nanocrystalline Ni using molecular dynamics simulation Snehanshu PalMd. Meraj Original Paper 29 August 2019 Article: 282
Antimicrobial peptide ROAD–1 triggers phase change in local membrane environment to execute its activity Sheeja V. VasudevanAshutosh Kumar Original Paper 29 August 2019 Article: 281
Modeling water purification by an aquaporin-inspired graphene-based nano-channel A. LohrasebiT. Koslowski Original Paper 28 August 2019 Article: 280
Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis Marcus V. J. RochaFelipe S. VilhenaLuciano T. Costa Original Paper 28 August 2019 Article: 279
Discovery of novel natural compound inhibitors targeting estrogen receptor α by an integrated virtual screening strategy Enguang YuYueping XuLei Xu Original Paper 28 August 2019 Article: 278
The structural basis for membrane assembly of immunoreceptor signalling complexes Namita DubeJan K. MarzinekPeter J. Bond Original Paper 27 August 2019 Article: 277
Insights into pathological mutations in insulin-like growth factor I through in silico screening and molecular dynamics simulation Guangjian LiuShu ZhangHuiying Liang Original Paper 27 August 2019 Article: 276
In silico evaluation of condensed and hydrolysable tannins as inhibitors of pancreatic α-amylase Paulo Sérgio Alves BuenoCamila Gabriel Kato-SchwartzFlavio Augusto Vicente Seixas Original Paper 26 August 2019 Article: 275
Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations Leila TohidifarNasser L. Hadipour Original Paper 26 August 2019 Article: 274
Photoluminescence spectrum using DFT for double-walled carbon nanotubes with metallic constituents A. P. Rodríguez VictoriaA. D. Hernández de la LuzG. Juárez-Díaz Original Paper 26 August 2019 Article: 273
In silico investigations on the binding efficacy and allosteric mechanism of six different natural product compounds towards PTP1B inhibition through docking and molecular dynamics simulations Baskaran SarathKumarBaddireddi Subhadra Lakshmi Original Paper 26 August 2019 Article: 272
Molecular simulation of nanoparticles composed of mono- and bi-dispersed poly(ethylene oxide) Visit Vao-soongnern Original Paper 26 August 2019 Article: 271
Comparison of catalytic performance of metal-modified SAPO-34: a molecular simulation study Xiuqin DongChang LiuMinhua Zhang Original Paper 26 August 2019 Article: 270
Electrostatic/entropic macromolecule manipulation in nanochannel. Swapping of macromolecule locations Waldemar Nowicki Original Paper Open access 24 August 2019 Article: 269
Synthesis, spectroscopy, and theoretical calculations of some 2-thiohydantoin derivatives as possible new fungicides Katarzyna KobyłkaGrzegorz ŻuchowskiKrzysztof K. Zborowski Original Paper Open access 24 August 2019 Article: 268
A DFT-based analysis of adsorption of Cd2+, Cr3+, Cu2+, Hg2+, Pb2+, and Zn2+, on vanillin monomer: a study of the removal of metal ions from effluents Igor Hernandes Santos RibeiroDavi Texeira ReisDouglas Henrique Pereira Original Paper 23 August 2019 Article: 267
Dielectric and optical properties of porous graphenes with uniform pore structures Xian WangXingtao MaMingli Yang Original Paper 23 August 2019 Article: 266
Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug Nuha WazzanKamal A. SolimanW. S. Abdel Halim Original Paper 23 August 2019 Article: 265
Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties Eduardo Diaz SuarezFilipe Camargo Dalmatti Alves LimaHelena Maria Petrilli Original Paper 20 August 2019 Article: 264
Synergistic long-range effects of mutations underlie aggregation propensities of amylin analogues Nelson A. AlvesLuis G. DiasRafael B. Frigori Original Paper 19 August 2019 Article: 263
Defect-driven rotating system based on a double-walled carbon nanotube and graphene Xiaotian LinQiang Han Original Paper 17 August 2019 Article: 262
Theoretical study on reaction mechanism of synthesis of iridium complexes having cyclometalated acyclic diaminocarbene ancillary ligands Xinghui ZhangXi WuYun Lei Original Paper 17 August 2019 Article: 261
Molecular modeling of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli Sebastián CuestaFelipe GallegosLorena Meneses Original Paper 17 August 2019 Article: 260
Role of electronic kinetic energy and resultant gradient information in chemical reactivity Roman F. Nalewajski Original Paper Open access 16 August 2019 Article: 259
A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes Gökcen SavasciMerlys Borges-MartínezRaúl Mera-Adasme Original Paper 09 August 2019 Article: 258
Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I Maximilian KriebelAndreas HeßelmannTimothy Clark Correction 05 August 2019 Article: 257