New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists Aline A. OliveiraCélio F. LipinskiAlbérico B. F. da Silva Original Paper 02 October 2017 Article: 302
Computational study of vicarious nucleophilic substitution reactions Lorena MenesesShirley MorochoSebastián Cuesta Original Paper 02 October 2017 Article: 301
Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation Debasish MukherjeeDhananjay Bhattacharyya Original Paper 30 September 2017 Article: 300
Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation Linyuan WangHao KeJian Liu Original Paper 29 September 2017 Article: 299
Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein Z. NásztorA. DérF. Bogár Original Paper 27 September 2017 Article: 298
Polarization, donor–acceptor interactions, and covalent contributions in weak interactions: a clarification Timothy Clark Original Paper 27 September 2017 Article: 297
Rational redesign of a cation···π···π stacking at cardiovascular Fbw7–Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction Jing ZhouYao-Sheng Wang Original Paper 26 September 2017 Article: 296
An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes Hasnain SajidTariq MahmoodKhurshid Ayub Original Paper 26 September 2017 Article: 295
N\(_{3}^{-}\) azide anion confined inside finite-size carbon nanotubes Stefano BattagliaStefano EvangelistiThierry Leininger Original Paper 26 September 2017 Article: 294
Bond length pattern associated with charge carriers in armchair graphene nanoribbons Jonathan Fernando TeixeiraPedro Henrique de Oliveira NetoGeraldo Magela e Silva Original Paper 26 September 2017 Article: 293
DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center Jesús Ramírez SolanoAlejandro Trejo BañosMiguel Cruz Irisson Original Paper 26 September 2017 Article: 292
Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions Micael D. de AndradeAntonio M. de C. SobrinhoLuiz A. C. Malbouisson Original Paper 26 September 2017 Article: 291
Calculating the geometry and Raman spectrum of physiological bis(l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems Jasmina SabolovićMichael RamekMarijana Marković Original Paper 26 September 2017 Article: 290
d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics Leonid GorbTatiana A. ZubatiukJerzy Leszczynski Original Paper 26 September 2017 Article: 289
Carbon dioxide capture by planar (AlN)n clusters (n=3–5) Chen GuoChong Wang Original Paper 26 September 2017 Article: 288
Discovering protein−ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets Miguel O. Mitchell Original Paper 24 September 2017 Article: 287
A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes Na HouYuan-Yuan WuHai-Shun Wu Original Paper 24 September 2017 Article: 286
DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption Lei ZhaoFeng Long GuRui-Qin Zhang Original Paper 24 September 2017 Article: 285
The crystal density of nitrogen cubane and other polynitrogen species John F. Moxnes Original Paper 23 September 2017 Article: 284
Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes Diego ChaparroJorge Alí-Torres Original Paper 21 September 2017 Article: 283
A CASSCF/CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters Minh Thao NguyenQuoc Tri TranVan Tan Tran Original Paper 20 September 2017 Article: 282
Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation Gui-yun HangWen-li YuZhen Li Original Paper 19 September 2017 Article: 281
RETRACTED ARTICLE: Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite Song YuJiang BoLi Jiahong Original Paper 16 September 2017 Article: 280
The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study Huanjie WangFancui Meng Original Paper 15 September 2017 Article: 279
Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified site Tsvetan G. GantchevPeicho St. PetkovDarel J. Hunting Original Paper 14 September 2017 Article: 278
Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents Tayeb AissaouiYacine BenguerbaInas M. AlNashef Original Paper 14 September 2017 Article: 277
Complexes of arzanol with a Cu2+ ion: a DFT study Liliana Mammino Original Paper 12 September 2017 Article: 276
Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study He-Hou ZongLei ZhangJun Chen Original Paper 10 September 2017 Article: 275
Computational study on acetophenone in amorphous polyethylene Shinya IwataHiroaki UeharaTatsuo Takada Original Paper 08 September 2017 Article: 274