A first-principles study: single-layer TiS 2 modified by non-metal doping Shu ChenLu YangDuo Wang Original Paper 02 December 2022 Article: 409
ADMETboost: a web server for accurate ADMET prediction Hao TianRajas KetkarPeng Tao Original Paper 01 December 2022 Article: 408
Evaluation of darrow red–organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies Tatsuya TakeshitaDai Kinoshita Original Paper 01 December 2022 Article: 407
Comprehensive theoretical study on safety performance and mechanical properties of 3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) via molecular dynamics simulation Ying HuangRuijun GouYahong Chen Original Paper 01 December 2022 Article: 406
Simulation and experimental study on the incompatibility issue between ADN and isocyanate Nasser Sheibani Original Paper 30 November 2022 Article: 405
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate Andrés Portilla-MartínezMiguel Ortiz-FloresNayelli Nájera Original Paper 29 November 2022 Article: 404
Single-layered fluorinated graphene nanopores for H2/CH4 and H2/CO2 separation with high efficiency and selectivity Tian WangLu LiuZonglin Gu Original Paper 29 November 2022 Article: 403
Study of optical absorption cross-section spectra and high-order harmonic generation of thymine, thymine glycol, and thymine dimer molecules Fatemeh MohammadtabarReza Rajaie KhorasaniAli Kazempour Original Paper 28 November 2022 Article: 402
Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO3)2 system Shuang-jun ChangFu-de RenJiu-ning Wang Original Paper 26 November 2022 Article: 401
A DFT approach towards understanding the thermal stability of TKX-50 and their key precursors through band gaps and MESP P. K. AdakSunil Kumar SinghMd Abdul Shafeeuulla Khan Original Paper 24 November 2022 Article: 400
Cancer regulator EGFR-ErbB4 heterodimer is stabilized through glycans at the dimeric interface Zahra MotamediMehri ShahsavariMaryam Azimzadeh Irani Original Paper 24 November 2022 Article: 399
Diffusion coefficients of electrorheological complex (dusty) plasmas Muhammad Asif ShakooriMaogang HeMisbah Khan Original Paper 24 November 2022 Article: 398
Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach Muhammad Umar SaeedN. M. A. HadiaRasheed Ahmad Khera Original Paper 22 November 2022 Article: 397
DFT study on the removal of polyacrylamide by titanium dioxide nanoparticles/polyacrylonitrile (rTiO2@PAC) composite in aqueous solutions Leila Mahdavian Original Paper 22 November 2022 Article: 396
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications Naveen KosarKhurshid AyubTariq Mahmood Original Paper 21 November 2022 Article: 395
Influence of the metal − support and metal − metal interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model Letícia M. PratesJosé W. De M. CarneiroMaurício T. De M. Cruz Original Paper 21 November 2022 Article: 394
Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines Guixiu WangQing HanRongxiu Zhu Original Paper 18 November 2022 Article: 393
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study Zeinab GhesmatiSamira MokhtariAhmad Movahedpour Original Paper 18 November 2022 Article: 392
Quantum chemical modeling of the thermodynamics of the formation of Au(III), Pd(II), and Pt(II) chloride complexes Alexander I. Petrov Original Paper 17 November 2022 Article: 391
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments Hayder Hamid Al-AnbariZena Abdul-Ameer MahdiMaryam Karimi Original Paper 17 November 2022 Article: 390
Theoretically unveiling the effect of solvent polarities on ESDPT mechanisms and photophysical properties of hydroxyanthraquinones Xin XuZeran ZhangChaofan Sun Original Paper 16 November 2022 Article: 389
ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants Huanan WeiTianpeng LiZhaolong Xuan Original Paper 16 November 2022 Article: 388
A molecular dynamics study on the diffusion and imprint ability of spectinomycin under different sizes of aniline oligomers Chanadan DouykhumklawThana Sutthibutpong Original Paper 16 November 2022 Article: 387
Investigation of G4(MP2)-XK theory for antimony compounds’ thermochemistry Cleuton de Souza SilvaFrancisco das Chagas Alves Lima Original Paper 15 November 2022 Article: 386
Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method Gui-yun HangTao WangHui-ming Shen Original Paper 14 November 2022 Article: 385
The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation Yifei WangJunkai WangHaixin Qi Original Paper 12 November 2022 Article: 384
Exploring the thermal conductivity and mechanical properties of BN-doped graphyne Ahmet Emin SenturkGökçe Akgün Original Paper 11 November 2022 Article: 383
Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study Abdulkareem UThejus R KarthaV Madhurima Original Paper 07 November 2022 Article: 382
Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior Shanza HameedShehla GulRasheed Ahmad Khera Original Paper 07 November 2022 Article: 381
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19 Mohammad AghamohammadiMehdi SirouspourParvin Shahdousti Original Paper 07 November 2022 Article: 380
5D-QSAR studies of 1H-pyrazole derivatives as EGFR inhibitors Daogang QinXiaoqi ZengGuogang Tu Original Paper 07 November 2022 Article: 379
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties Shehla GulAlvina RasoolJaved Iqbal Original Paper 07 November 2022 Article: 378
Computer simulation and modeling the metal to insulating transition of liquid mercury via pair, empirical, and many-body potentials Hedayat Karimi Original Paper 05 November 2022 Article: 377