On polarization functions for Gaussian basis sets Milena Palhares MaringoloAna Cristina Mora TelloAlbérico Borges Ferreira da Silva Original Paper 30 September 2020 Article: 293
Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study Ali Abdullah IssaHasan R. Obayes Original Paper 29 September 2020 Article: 292
Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study Bushra NosheenFouzia PerveenTayyaba Noor Original Paper 29 September 2020 Article: 291
PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids Yunwen TaoWenli ZouElfi Kraka Software Report 28 September 2020 Article: 290
Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study Pervin Ünal CivcirEzgi ÖzenCan Karadeniz Original Paper 27 September 2020 Article: 289
Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications Geradius DeogratiasOhoud S. Al-QurashiAlexander Pogrebnoi Original Paper 26 September 2020 Article: 288
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study Mohsen Doust MohammadiHewa Y. Abdullah Original Paper 26 September 2020 Article: 287
The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation Janina Kuduk-JaworskaJerzy J. JańskiSzczepan Roszak Original Paper Open access 26 September 2020 Article: 286
Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach Alvaro GutiérrezGlaucio Monteiro FerreiraAlvaro Cerda Original Paper 25 September 2020 Article: 285
The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations Dan HongWei ZengQi-Jun Liu Original Paper 24 September 2020 Article: 284
Probing the electronic structures and properties of neutral and charged FeSin(−1,0,+1) (n = 1–6) clusters using ccCA theory Jun LuQinghua LuJucai Yang Original Paper 24 September 2020 Article: 283
Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study Seddik BouceninaLotfi BelkhiriMajdi Hochlaf Original Paper 24 September 2020 Article: 282
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study Marek FreindorfElfi Kraka Original Paper 24 September 2020 Article: 281
Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations Otto V. M. BuenoJ. J. BenítezMiguel A. San-Miguel Original Paper 24 September 2020 Article: 280
Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis Khalid AbbicheNivedita AcharjeeKhadija Marakchi Original paper 22 September 2020 Article: 279
Rotational spectrum simulations of asymmetric tops in an astrochemical context Julia C. SantosAlexandre B. RochaRicardo R. Oliveira Original Paper 22 September 2020 Article: 278
Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex Patricia R. P. BarretoAna Claudia P. S. CruzEberth Correa Original Paper 22 September 2020 Article: 277
Sensing and monitoring of edifenphos molecules based on the quantum chemical approach Jingyu ZhangJingbin WuLiang Wu Original Paper 22 September 2020 Article: 276
Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs Jelena Đurđević NikolićSlađana ĐorđevićSlavko Radenković Original Paper 21 September 2020 Article: 275
User-friendly interface for fast and easy construction of Dalton input files Karin HolkAndreas L. VishartKurt V. Mikkelsen Original Paper 21 September 2020 Article: 274
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene Jamelah S. Al-OtaibiAljawhara H. AlmuqrinC. Van Alsenoy Original Paper 19 September 2020 Article: 273
Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities Przemysław Krawczyk Original paper Open access 19 September 2020 Article: 272
Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study Minzhi XiaoPeng Liu Original Paper 15 September 2020 Article: 271
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding Qihua ZhangAdam SmalleyWeiliang Zhu Original Paper 15 September 2020 Article: 270
Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs Tahereh MahboobiMohammad Reza ZardoostMohammad Reza Toosi Original Paper 14 September 2020 Article: 269
Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol HemaTara BhattHimani Tiwari Original Paper 14 September 2020 Article: 268
Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts Andriy KovalenkoVladimir Neburchilov Original Paper 12 September 2020 Article: 267
Do weak interactions affect the biological behavior of DNA? A DFT study of CpG island–like chains Jorge Gutiérrez-FloresEnrique Hernández-LemusEstrella Ramos Original Paper 11 September 2020 Article: 266
Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen) Hui LiQiuping GuanXueye Wang Original Paper 11 September 2020 Article: 265
In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virus Snehal JamalpureGauri PanditraoJ. M. Rajwade Original Paper 10 September 2020 Article: 264
Quasi-planar B36 boron cluster: a new potential basis for ammonia detection Zhongqu WangYingji LiSomayeh F. Rastegar Original Paper 10 September 2020 Article: 263
First-principles studies of HF and HCl adsorption over graphene Jiwei RanXingguang HaoPing Ning Original Paper 09 September 2020 Article: 262
Computational study of the thermal decomposition of some oxypropenes Pablo RuizJairo Quijano Original Paper 09 September 2020 Article: 261
A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al) Xiufang HouYuxin RenFeng Fu Original Paper 08 September 2020 Article: 260
π–ring–hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules Lei LüJu LiuWei Jun Jin Original Paper 08 September 2020 Article: 259
A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications Samaneh Bagheri NovirMohammad Reza Aram Original Paper 04 September 2020 Article: 258
DFT calculation of hydrothermal mechanism on preparation of MoS2 He HuangNa LiuHongyu Zhang Original Paper 04 September 2020 Article: 257