Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum Inemesit A. UdofiaTaofeek B. OgunbayoPonnadurai Ramasami Original Paper 12 November 2019 Article: 342
Compressibility of 2M1 muscovite-phlogopite series minerals Alfonso Hernández-LagunaCarlos Pérez del ValleClaro Ignacio Sainz-Díaz Original Paper 12 November 2019 Article: 341
Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole Gaojie YanQiong WuWeihua Zhu Original Paper 12 November 2019 Article: 340
Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells Dongmei LuoRuifa JinKexin Li Original Paper 09 November 2019 Article: 339
Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study F. SalazarA. Trejo-BañosM. Cruz-Irisson Original Paper 09 November 2019 Article: 338
Designing a less immunogenic nattokinase from Bacillus subtilis subsp. natto: a computational mutagenesis Yoanes Maria VianneyStanley Evander Emeltan TjoaSulisyto Emantoko Dwi Putra Original Paper 09 November 2019 Article: 337
In silico characterization of residues essential for substrate binding of human cystine transporter, xCT Monika SharmaC. R. Anirudh Original Paper 09 November 2019 Article: 336
Hemiaminal route for the formation of interstellar glycine: a computational study Zanele P. NhlabatsiPriya BhasiSanyasi Sitha Original Paper 09 November 2019 Article: 335
Insights into the activation process of CO2 through Dihydrogenation reaction Rakesh ParidaSantanab Giri Original Paper 09 November 2019 Article: 334
Modeling and simulating of feed flow in a gas centrifuge using the Monte Carlo method to calculate the maximum separation power Masoud KhajenooriAli Haghighi AslAli Norouzi Original Paper 09 November 2019 Article: 333
A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives Lijuan ZhangDazhi Li Original Paper 07 November 2019 Article: 332
Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective Paweł ŚliwaMariusz P. MitorajJarosław Handzlik Original Paper Open access 07 November 2019 Article: 331
A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field Yong WangFu-de RenDuan-lin Cao Original Paper 28 October 2019 Article: 330
Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes Martin SojkaMarek NečasJaromir Toušek Original Paper 28 October 2019 Article: 329
Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations Victor T. SabeGideon F. TolufasheHendrik G. Kruger Original Paper 28 October 2019 Article: 328
Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine Laure Lespade Original Paper 26 October 2019 Article: 327
Chemisorption-repulsion energies of H2 on surface (110) of Mg1−xMx alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature G. Ramírez-DámasoO. Ramírez-RodríguezDaniel Romo-Rico Original Paper 26 October 2019 Article: 326
New inhibitors of homoserine dehydrogenase from Paracoccidioides brasiliensis presenting antifungal activity Paulo Sérgio Alves BuenoFranciele Abigail Vilugron RodriguesFlavio Augusto Vicente Seixas Original Paper 25 October 2019 Article: 325
Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones Clodoaldo ValverdeAdailton N. CastroBasílio Baseia Original Paper 25 October 2019 Article: 324
Hylleraas’ variational method with orthogonality restrictions V. N. GlushkovX. Assfeld Original Paper 25 October 2019 Article: 323
Shielding cone behavior in the spherical aromatic He@C606−: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706− Johanna Camacho GonzalezAlvaro Muñoz-Castro Original Paper 25 October 2019 Article: 322
Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction Ashutosh RajputSurajit Kumar Paul Original Paper 16 October 2019 Article: 321
Modeling the annealing and thermal stability of silver dental amalgam Hedayat KarimiMohammad Hadi GhateeSaeid Davatolhagh Original Paper 16 October 2019 Article: 320
Understanding structure-activity relation in VxOy clusters of varied stoichiometry and sizes through conceptual density functional approach Navjot KaurShuchi GuptaNeetu Goel Original Paper 09 October 2019 Article: 319
Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study S. AjoriS. HaghighiR. Ansari Original Paper 09 October 2019 Article: 318
Molecular simulation of PcCel45A protein expressed from Aspergillus nidulans to understand its structure, dynamics, and thermostability Mehmet Altay UnalBahadir BoyaciogluAyhan Elmali Original Paper 09 October 2019 Article: 317