Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics I. Montes-ZavalaE. O. Castrejón-GonzálezV. Rico-Ramírez Original Paper 30 June 2023 Article: 220
First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications Muhammad MoinAbdul Waheed AnwarJunaid Hassan Original Paper 29 June 2023 Article: 219
The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds Alla P. ToropovaAndrey A. ToropovJerzy Leszczynski Original Paper 29 June 2023 Article: 218
Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates Uriel J. Rangel-PeñaLuis A. Zárate-HernándezJulián Cruz-Borbolla Original Paper 28 June 2023 Article: 217
Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations Ali Kareem AbbasSuhair Mohammad Husein KamonaJianfu Wu Original Paper 27 June 2023 Article: 216
On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study F. F. MonteiroW. F. GiozzaM. L. Pereira Júnior Original Paper 22 June 2023 Article: 215
Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes Bhavik ArdeshanaUmang JaniAjay Patel Original Paper 22 June 2023 Article: 214
Adsorption of folic acid molecule on diphenylalanine peptide nanohole as a drug delivery in cancer treatment: a molecular dynamics simulation study Maryam Beheshti MarnaniMohsen OftadehNasrin Sohrabi Original Paper 16 June 2023 Article: 213
Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation Wenqiang MaCuiyu JingWeiyin Li Original Paper 15 June 2023 Article: 212
Computational exploration of Cu(II)-en chelate-catalyzed hydrolysis of O-isopropyl methylphosphonofluoridate Md Abdul Shafeeuulla KhanNellore BhanuchanderBishwajit Ganguly Original Paper 15 June 2023 Article: 211
Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects JunJie NiLu Yang Original Paper 14 June 2023 Article: 210
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease Sundas FirdoosRongji DaiHong Qing Original Paper 14 June 2023 Article: 209
Tuning the transport properties of tetracene-based single-molecule junctions with chemical or structural variation of side and anchoring groups Rupendeep KaurSukhdeep KaurRahul Sharma Original Paper 13 June 2023 Article: 208
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular \(\text {I}_{2}^{-}\) anion including breit interactions Luiz Guilherme Machado de MacedoYasmin Celen de Castro VieiraRicardo Gargano Original Paper 13 June 2023 Article: 207
Correction to: Bound state solutions of Schrödinger equation with Modified Mobius Square Potential (MMSP) and its thermodynamic properties Uduakobong S. OkorieAkpan N. IkotEphraim O. Chukwuocha Correction 13 June 2023 Article: 206
On the structural, electronic, and optical properties of L-histidine crystal: a DFT study F. A. R. PereiraA. Macedo-FilhoV. N. Freire Original Paper 09 June 2023 Article: 205
A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor Beatriz G. GoncalvesIpsita A. Banerjee Original Paper 08 June 2023 Article: 204
Theoretical studies of Zn2+ complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis Daniella B. de MirandaSusana QuintalGlaucio B. Ferreira Original Paper 07 June 2023 Article: 203
Novel octa-graphene-like structures based on GaP and GaAs José A. S. LaranjeiraNicolas F. MartinsJulio R. Sambrano Original Paper 06 June 2023 Article: 202
Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone K. Parimala Original Paper 06 June 2023 Article: 201
A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications Omkar A. ShilkarRajendra AdhikariAshish M. Desai Original Paper 03 June 2023 Article: 200
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs Jian-sen MaoBao-guo WangBao-yun Ye Original Paper 03 June 2023 Article: 199
Ab initio study of water anchored in graphene pristine and vacancy-type defects Mariana Zancan TonelJoão Pedro Kleinubing AbalMarcia Cristina Barbosa Original Paper 03 June 2023 Article: 198