Retraction Note to: Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite Song YuJiang BoLi Jiahong Retraction Note 03 June 2019 Article: 178
Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution Ljiljana T. SuručićGoran V. JanjićAntonije E. Onjia Original Paper 03 June 2019 Article: 177
A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase Raúl Mera-AdasmeMoisés DomínguezOtoniel Denis-Alpizar Original Paper 01 June 2019 Article: 176
Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation Ruirui FengLili DongJianjun Zhang Original Paper 01 June 2019 Article: 175
Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field Longzhen GuoZhijun ZhouZhihua Wang Original Paper 29 May 2019 Article: 174
Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction Yusif AbdullayevAfsun SudjaevJochen Autschbach Original Paper 25 May 2019 Article: 173
A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones João T. S. CoimbraNatércia F. BrásMaria J. Ramos Original Paper 25 May 2019 Article: 172
Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors Ahmed M. El KerdawyAlaa A. OsmanMarwa A. Zaater Original Paper 25 May 2019 Article: 171
Rotation-vibrational energies for some diatomic molecules with improved Rosen–Morse potential in D-dimensions M. E. UdohU. S. OkorieA. N. Ikot Original Paper 23 May 2019 Article: 170
Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study K. AnbazhakanK. SadasivamM. Dhandapani Original Paper 23 May 2019 Article: 169
Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines Ernest OpokuRichard TiaEvans Adei Original Paper 22 May 2019 Article: 168
Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation Ozge OzkilincHakan Kayi Original Paper 21 May 2019 Article: 167
Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage Seyedeh Leila FaniZahra TavangarAli Kazempour Original Paper 18 May 2019 Article: 166
Embedded-atom method interatomic potential for boron nanostructures V. E. ZalizniakO. A. Zolotov Original Paper 18 May 2019 Article: 165
A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations Mi ZhongHan QinBin Tang Original Paper 17 May 2019 Article: 164
Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN Razieh EsfandiarpourMohammad Reza HosseiniAidin Bahrami Original Paper 17 May 2019 Article: 163
Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations Cristina M. MunteanTeodor-Lucian BiterNicoleta Toşa Original Paper 15 May 2019 Article: 162
Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds Irina S. FlyaginaAlexander I. MalkinSergey P. Dolin Original Paper 15 May 2019 Article: 161
Sigma-holes from iso-molecular electrostatic potential surfaces Ryan J. AlaminskyJorge M. Seminario Original Paper 14 May 2019 Article: 160
Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes Narjes DehneshinHeidar RaissiFarzaneh Farzad Original Paper 14 May 2019 Article: 159
The influence of cobalt(II) and tin(II) chloride on regioselectivity and kinetics of phenylselenocyclization of 6-methyl-hept-5-en-2-ol Vera M. DivacMarina D. KostićZorica M. Bugarčić Original Paper 14 May 2019 Article: 158
Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study Radwan A. AlnajjarRadomir Jasiński Original Paper Open access 11 May 2019 Article: 157
The Feynman dispersion correction for MNDO extended to F, Cl, Br and I Maximilian KriebelAndreas HeßelmannTimothy Clark Original Paper 11 May 2019 Article: 156
A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene Marta Hallay-SuszekPaweł GrochowskiBogdan Lesyng Original Paper Open access 10 May 2019 Article: 155
Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers Izabela GrzelakBartosz OrwatMarcin Hoffmann Original Paper Open access 10 May 2019 Article: 154
Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations Ashutosh RajputPuja GhosalSurajit Kumar Paul Original Paper 09 May 2019 Article: 153
On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3 Wiktor ZierkiewiczMariusz MichalczykSteve Scheiner Original Paper Open access 08 May 2019 Article: 152
Computational insights into the binding of IN17 inhibitors to MELK Matthew HargerJu-Hyeon LeePengyu Ren Original Paper 08 May 2019 Article: 151
A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability Linsheng ZhuKaijing XueJianhua Hou Original Paper 08 May 2019 Article: 150
Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron–phonon coupling Marcelo Lopes Pereira JuniorRafael Timóteo de Sousa JúniorLuiz Antonio Ribeiro Junior Original Paper 07 May 2019 Article: 149
On the orthogonality of states with approximate wavefunctions V. N. GlushkovX. Assfeld Original Paper 07 May 2019 Article: 148
From GROMACS to LAMMPS: GRO2LAM Hernán Chávez ThielemannAnnalisa CardelliniPietro Asinari Original Paper 07 May 2019 Article: 147
Prediction of experimental properties of CO2: improving actual force fields Raúl Fuentes-AzcatlHector Domínguez Original Paper 06 May 2019 Article: 146
