Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimerâs and Nasu-Hakola disease Preety Sthutika SwainSunita PandaBudheswar Dehury Original Paper 04 November 2023 Article: 360
Mechanism and dynamics of BaeyerâVilliger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters Anthony M. S. PembereHitler LouisHaiming Wu Original Paper 04 November 2023 Article: 359
DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting Mukhtar AhmedManoj Kumar GuptaAzaj Ansari Original Paper 03 November 2023 Article: 358
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA) Roberta Siqueira Soldaini OliveiraMarco Aurélio Souza OliveiraItamar Borges Jr. Original Paper 02 November 2023 Article: 357
Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study Ying DaiGuili LiuGuoying Zhang Original Paper 02 November 2023 Article: 356
Design of insensitive high explosives based on FOX-7: a theoretical prospectives Chandan Kumar DasMriganka Sekhar MannaSusanta Ghanta Original Paper 01 November 2023 Article: 355
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations Jian-sen MaoBao-guo WangJian-bo Fu Original Paper 01 November 2023 Article: 354
DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinsonâs disease Victor L. TanantaEmmanoel V. CostaRenyer A. Costa Original Paper 01 November 2023 Article: 353
GaMD simulations as an alternative in the TFE-water mixture description Itzel PĂ©rez-TrejoLaura Dominguez Original Paper Open access 31 October 2023 Article: 352
Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study Usha MandalHasibul BegAjay Misra Original Paper 27 October 2023 Article: 351
DFT study of SF6 adsorption by Pd-doped hydroxyl-terminal modified Ti3C2Tx MXene Yiming YanFuping ZengJu Tang Original Paper 25 October 2023 Article: 350
Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains Esmaeal GhavanlooReza LashaniGeorgios I. Giannopoulos Original Paper 25 October 2023 Article: 349
Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis Mohammed A. Al-SeadyHussein Hakim AbedMousumi Upadhyay Kahaly Original Paper 24 October 2023 Article: 348
Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study Muhammad AliR.M. Arif KhalilFayyaz Hussain Original Paper 23 October 2023 Article: 347
Levobunolol-imprinted polymer: a theoretical study Pollyanna P. MaiaLuciana GuimarĂŁesClebio S. Nascimento Jr Original Paper 20 October 2023 Article: 346
Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method Zhihong YuXiaolan SongChongwei An Original Paper 17 October 2023 Article: 345
Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (Mâ=âNi, Pd, and Pt; Xâ=âO, S, Se, and Te) complexes: insight from first-principles calculations R. Rameshbabu PriyadharsanRawlings A. TimothyHitler Louis Original Paper 17 October 2023 Article: 344
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO Nozha El Ahlem DoghmaneSabah ChettibiTahar Touam Original Paper 17 October 2023 Article: 343
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study Ravshan S. Shamsiev Original Paper 16 October 2023 Article: 342
Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations JunJie NiLu YangJinlin Bao Original Paper 16 October 2023 Article: 341
Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT study Rupendeep KaurSukhdeep KaurPawandeep Kaur Original Paper 16 October 2023 Article: 340
Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations Kleuton Antunes Lopes LimaLuiz Antonio Ribeiro JĂșnior Original Paper 14 October 2023 Article: 339
Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube Debarati Dey RoyPradipta RoyDebashis De Original Paper 13 October 2023 Article: 338
Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder Xiangbing XieKaiwei WangYahui He Original Paper 13 October 2023 Article: 337
Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights Manjeet KumarAnagha Kizhake TalakkalAzaj Ansari Original Paper 12 October 2023 Article: 336
Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe Jitendra KumarPradeep TanwarK. B. Joshi Original Paper 11 October 2023 Article: 335
Simulated study on CH4 adsorption by Shanxi gas-fat coal at different moisture contents Lin WangXiangjun ChenXiaodan Wang Original Paper 09 October 2023 Article: 334
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation Farzaneh ShamizadMohaddeseh Habibzadeh MashatookiBahram Ghalami-Choobar Original Paper 09 October 2023 Article: 333
A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis Majid MalekMohammad Danaie Original Paper 09 October 2023 Article: 332
Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS2 Ran WeiGuili LiuGuoying Zhang Original Paper 03 October 2023 Article: 331