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Heteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups C4H3Y (where Y = O–Po) Piotr MatczakMałgorzata Domagała Original Paper Open access 21 August 2017 Article: 268
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Non-deformed singular and non-singular exponential-type potentials J. J. Pe naG. OvandoJ. García-Ravelo Original Paper 18 August 2017 Article: 265
Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures D. Cortés-ArriagadaA. Toro-LabbeF. J. Torres Original Paper 17 August 2017 Article: 264
Insights into the self-assembly steps of cyanuric acid toward rosette motifs: a DFT study Andre N. PetelskiNélida M. PeruchenaGladis L. Sosa Original Paper 14 August 2017 Article: 263
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Structural phase transition of BeTe: an ab initio molecular dynamics study Sebahaddin Alptekin Original Paper 11 August 2017 Article: 261
DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster Duy Quang DaoTruong Dinh HieuIme Bassey Obot Original Paper 11 August 2017 Article: 260
Modeling DMPC lipid membranes with SIRAH force-field Exequiel E. BarreraEzequiel N. FriginiSergio Pantano Original Paper 10 August 2017 Article: 259
NLScore: a novel quantitative algorithm based on 3 dimensional structural determinants to predict the probability of nuclear localization in proteins containing classical nuclear localization signals P. S. HariT. S. SridharR. Pravin Kumar Original Paper 09 August 2017 Article: 258
Polaron dynamics in oligoacene stacks Marcelo Lopes Pereira JuniorLuiz Antonio Ribeiro Junior Original Paper 08 August 2017 Article: 257
Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands Zhanhang ShenKelly A. MulhollandChun Wu Original Paper 08 August 2017 Article: 256
Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration Rupendeep KaurNoorinder Kaur Original Paper 07 August 2017 Article: 255
The search for new powerful energetic transition metal complexes based on 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion: a DFT study Qiong WuBo KouWeihua Zhu Original Paper 07 August 2017 Article: 254
D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity index Caio Lima FirmeDiógenes Mendes Araújo Original Paper 07 August 2017 Article: 253
Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations Rajendran Niranjana DeviMaria G. KhrenovaVladimir G. Tsirelson Original Paper 05 August 2017 Article: 252
Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor Nargis TabassumQianyun MaRilei Yu Original Paper 02 August 2017 Article: 251
Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties Keunhong JeongYongGoon JeonSoonmo Kwon Original Paper 02 August 2017 Article: 250
A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools Gülşen ÖztürkSalih SubariNecmettin Pirinççioğlu Original Paper 02 August 2017 Article: 249