A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies Rogério CustodioGuilherme de Souza Tavares de MoraisMaurício Gustavo Rodrigues Original Paper 02 July 2018 Article: 188
Coordination numbers in hydrated Cu(II) ions Alejandra Monjaraz-RodríguezMariano Rodriguez-BautistaRubicelia Vargas Original Paper 02 July 2018 Article: 187
Investigation of the effect of the CAB/A3 system on HNIW-based PBXs using molecular dynamics Guanchao LanShaohua JinLijie Li Original Paper 02 July 2018 Article: 186
Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1) Gang SunE. LeiChun-Guang Liu Original Paper 30 June 2018 Article: 185
Dynamic behavior and selective adsorption of a methanol/water mixture inside a cyclic peptide nanotube Xialan SiJianfen FanMengnan Qu Original Paper 29 June 2018 Article: 184
BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization Fortuna PonteGloria MazzoneEmilia Sicilia Original Paper 29 June 2018 Article: 183
Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities Arnaldo F. SilvaLeonardo J. DuarteRoy E. Bruns Original Paper 29 June 2018 Article: 182
GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions Guilherme ColherinhasEudes Eterno FiletiThaciana Malaspina Original Paper 29 June 2018 Article: 181
Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin Tomasz JelińskiPiotr Cysewski Original Paper Open access 27 June 2018 Article: 180
Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[3,4-f][1,2,4]triazepino[2,3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[1,2-a]benzimidazole derivatives Youness El BakriEl Hassane AnouarJoel T. Mague Original Paper 27 June 2018 Article: 179
Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations Akhileshwar SinghDinesh Kumar Original Paper 27 June 2018 Article: 178
Investigation of the effect of homocysteinylation of substance P on its binding to the NK1 receptor using molecular dynamics simulation Samira DavoudmaneshJafar Mohammadian Mosaabadi Original Paper 26 June 2018 Article: 177
A residue of motif III positions the helicase domains of motor subunit HsdR in restriction-modification enzyme EcoR124I Dhiraj SinhaVitali BialevichRüdiger Ettrich Original Paper 26 June 2018 Article: 176
An analysis of the interactions between folic acid and aromatic guest molecules Rajat GuptaSanat Mohanty Original Paper 26 June 2018 Article: 175
Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field Slawomir S. StachuraChris J. MalajczukRicardo L. Mancera Original Paper 25 June 2018 Article: 174
Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials Shuyang SunMing Lu Original Paper 23 June 2018 Article: 173
Dispersion and polar flattening: noble gas–halogen complexes Anthony C. LegonDmitry SharapaTimothy Clark Original Paper 22 June 2018 Article: 172
Hydration of counterions interacting with DNA double helix: a molecular dynamics study Sergiy Perepelytsya Original Paper 22 June 2018 Article: 171
Computational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one] Nursel AcarSevil Şener Original Paper 22 June 2018 Article: 170
An investigation into possible quantum chaos in the H2 molecule under intense laser fields via Ehrenfest phase space (EPS) trajectories Mainak SadhukhanB. M. Deb Original Paper 21 June 2018 Article: 169
A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations Zeyu LiuLi ZhangMingli Yang Original Paper 20 June 2018 Article: 168
Atomistic simulation study of influence of Al2O3–Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminum Srishti MishraMd. MerajSnehanshu Pal Original Paper 19 June 2018 Article: 167
Assessment of density prediction methods based on molecular surface electrostatic potential Ayushi NirwanAlka DeviVikas D. Ghule Original Paper 19 June 2018 Article: 166
How does the presence of an oxyradical influence the behavior of polyphenolic antioxidant? A case study on gallic acid Rakiba RohmanRahul Kar Original Paper 19 June 2018 Article: 165
Analyzing ZnO clusters through the density-functional theory Irineo-Pedro ZaragozaLuis-Antonio Soriano-AguedaJorge Garza Original Paper 16 June 2018 Article: 164
Covalent character and electric field dependence of H2-AgX (X = F – I) Xinying Li Original Paper 16 June 2018 Article: 163
Computational study of Ru-catalyzed cycloisomerization of 2-alkynylanilides Xinghui ZhangShanshan LiYun Lei Original Paper 14 June 2018 Article: 162
Are homoleptic complexes of ethylene with group 12 metals isolable in solution? A DFT study Mauro FianchiniNuno A. G. Bandeira Original Paper 14 June 2018 Article: 161
Synthesis, characterization, and NMR studies of 1,2,3-triazolium ionic liquids: a good perspective regarding cytotoxicity Nicolas GlanzmannArturene M. L. CarmoAdilson D. da Silva Original Paper 14 June 2018 Article: 160
How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study Lihua BieLikai DuJun Gao Original Paper 11 June 2018 Article: 159
Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation Gui-yun HangWen-li YuJin-tao Wang Original Paper 09 June 2018 Article: 158
Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations Larissa O. MandúAugusto Batagin-Neto Original Paper 09 June 2018 Article: 157
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a heterogeneous dielectric solvation model Nanna WahlbergAnders Ø. MadsenKurt V. Mikkelsen Original Paper 09 June 2018 Article: 156
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a Coulomb and van der Waals model Nanna WahlbergAnders Ø. MadsenKurt V. Mikkelsen Original Paper 09 June 2018 Article: 155
Two different pathways for assembling bis-urea in benzene and toluene Bruno Giordano AlvarengaKalil BernardinoEdvaldo Sabadini Original Paper 07 June 2018 Article: 154
A 2D covalent organic framework as a sensor for detecting formaldehyde Yaping WangZhengyan ZhaoCe Hao Original Paper 07 June 2018 Article: 153
Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents Virginia C. RufinoStella M. ResendeJosefredo R. Pliego Jr Original Paper 07 June 2018 Article: 152
In silico identification of AChE and PARP-1 dual-targeted inhibitors of Alzheimer’s disease Xia-Min HuWei DongZhen-Li Min Original Paper 05 June 2018 Article: 151
Binding of indomethacin methyl ester to cyclooxygenase-2. A computational study Menyhárt-Botond Sárosi Original Paper 05 June 2018 Article: 150
The surrounding environments on the structure and antioxidative activity of luteolin Yan-Zhen ZhengDa-Fu ChenZhong-Min Fu Original Paper 05 June 2018 Article: 149
A DFT study of the structural and electronic properties of periodic forms of aniline and pyrrole polymers and aniline–pyrrole copolymer Manijeh SardariForough Kalantari FotoohMohammad Reza Nateghi Original Paper 05 June 2018 Article: 148
The effect of carbon-chain oxygenation in the carbon-carbon dissociation Lisandra Paulino dos SantosLeonardo Baptista Original Paper 01 June 2018 Article: 147
Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines Juanfeng LuTingting LuChang-guo Zhan Original Paper 01 June 2018 Article: 146
Molecular dynamic simulations for FOX-7 and FOX-7 based PBXs Junying WangShaohua JinJunfeng Wang Original Paper 01 June 2018 Article: 145
Insights into the structural dynamics of the bacteriophage T7 DNA polymerase and its complexes Damian J. MagillJohn W. McGrathLeonid A. Kulakov Original Paper Open access 01 June 2018 Article: 144
Adsorption of phenylacetylene and styrene on palladium surface: a DFT study Ravshan S. ShamsievEugene I. Finkelshtein Original Paper 01 June 2018 Article: 143