Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods Higo de Lima Bezerra CavalcantiGerd Bruno Rocha Original Paper 30 November 2017 Article: 363
Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives Gui-Yun HangWen-Li YuZhen Li Original Paper 30 November 2017 Article: 362
Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics Linyuan WangJie MaChaoyang Zhang Original Paper 29 November 2017 Article: 361
Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures Gang HanQi-fa LiRong Guan Original Paper 28 November 2017 Article: 360
Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study R. Ponce-PérezGregorio H. CocoletziNoboru Takeuchi Original Paper 28 November 2017 Article: 359
Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence Rafik MenacerAbdelghani MayAbdelhamid Mousser Original Paper 28 November 2017 Article: 358
Electronic structures of elements according to ionization energies Dariush H. Zadeh Original Paper 28 November 2017 Article: 357
Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug Akram Noori TahnehSamaneh Bagheri NovirEbrahim Balali Original Paper 25 November 2017 Article: 356
Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes Thanawit KuamitManussada RatanasakVudhichai Parasuk Original Paper 25 November 2017 Article: 355
A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries A. HosseinianE. Saedi KhosroshahiE. Vessally Original Paper 25 November 2017 Article: 354
Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) Shuang-fei ZhuShu-hai ZhangFu-de Ren Original Paper 24 November 2017 Article: 353
TCNE-modified graphene as an adsorbent for N2O molecule: a DFT study Somayeh F. RastegarNoushin Osouleddini Original Paper 22 November 2017 Article: 352
The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms Rupendeep KaurJupinder Kaur Original Paper 22 November 2017 Article: 351
Theoretical investigation on the covalence in AgRnX and XAgRn (X = F – I) Li Xinying Original Paper 21 November 2017 Article: 350
The influence of solvent on conformational properties of peptides with Aib residue—a DFT study Roksana WałęsaMałgorzata A. Broda Original Paper Open access 21 November 2017 Article: 349
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods Farnaz Heidar-ZadehPaul W. AyersPatrick Bultinck Original Paper 21 November 2017 Article: 348
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and \( {HO}_2/{O}_2^{-} \) radicals Laure Lespade Original Paper 21 November 2017 Article: 347
Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene Zhong-qing XueJing HeFu-de Ren Original Paper 20 November 2017 Article: 346
Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation Agnes Lincy ArokiyanathanSenthilkumar Lakshmipathi Original Paper 18 November 2017 Article: 345
DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands Houari BrahimBoumediene HaddadAbdelkrim Guendouzi Original Paper 17 November 2017 Article: 344
A DFT study of a set of natural dyes for organic electronics Igo T. LimaLeonardo SousaDemétrio A. da Silva Filho Original Paper 17 November 2017 Article: 343
Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60) Julian Cruz-BorbollaEsteban Garcia-OchoaJosé M. Vásquez-Pérez Original Paper 15 November 2017 Article: 342
Competitive/co-operative interactions in acid base sandwich: role of cation vs. substituents Ayyavoo KalpanaLakshminarayanan Akilandeswari Original Paper 15 November 2017 Article: 341
Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame Wei-Peng LaiTao YuJian Lv Original Paper 09 November 2017 Article: 340
MS-CASPT2 study of the ground and low lying states of CsH+ Ján ŠkovieraIvan ČernušákPavel Neogrády Original Paper 09 November 2017 Article: 339
Discovering the stacking landscape of a pyridine-pyridine system Tomasz Sierański Original Paper Open access 09 November 2017 Article: 338
Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2 ρ (r) and ∇∇2 ρ (r) S. Calvo-LosadaJ. J. Quirante Original Paper 09 November 2017 Article: 337
Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study Nguyen Ngoc HaNgo Tuan CuongVu Quoc Trung Original Paper 08 November 2017 Article: 336
Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions Runtian ChuXueying ZhangYanli Zeng Original Paper 08 November 2017 Article: 335
Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study Yao ShuYong YiShaowen Zhang Original Paper 07 November 2017 Article: 334
Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators V. S. AnithaaS. VijayakumarR. Shankar Original Paper 06 November 2017 Article: 333
Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT study M. Salazar-VillanuevaA. Bautista HernandezS. Valdez Original Paper 06 November 2017 Article: 332
Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite \( \left(10\overline{1}4\right) \) surface: CPMD and DFT calculations Mohammad Hadi GhateeMohammad Mehdi Koleini Original Paper 06 November 2017 Article: 331
Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment Fahimeh MehralianYaghoub Tadi Beni Original Paper 04 November 2017 Article: 330
Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect Jiacheng YiHua Fang Correction 03 November 2017 Article: 329