Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors S. NqayiM. GulumianR. A. Harris Original Paper 03 November 2022 Article: 376
Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX Rui-qiang WuFu-de RenDuan-lin Cao Original Paper 03 November 2022 Article: 375
Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis Eliete Costa da CruzMarcos Jessé Abrahão SilvaAndrei Santos Siqueira Original Paper 03 November 2022 Article: 374
Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach D. NicksonsebastinP. PounrajM. Prasath Original Paper 02 November 2022 Article: 373
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects Mateus A. GonçalvesGustavo A. AndolphoTeodorico C. Ramalho Original Paper 01 November 2022 Article: 372
Revealing mechanical property–strengthening micro-mechanism of Ni/Ni3Al-based alloys by molecular dynamics simulation Junjie ZhouYu YangYinsheng Yu Original Paper 01 November 2022 Article: 371
Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration Pragyan GoswamiManoj GuptaSnehanshu Pal Original Paper 29 October 2022 Article: 370
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones Patrick de Lima Lopes RochaFernando Martins dos Santos Jr.Rodolfo Goetze Fiorot Original Paper 28 October 2022 Article: 369
MEAM potential–based MD simulations of melting transition on Ni surfaces Hak-Son JinGwang-Byol JongHe Yang Original Paper 28 October 2022 Article: 368
Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells Shehla GulShanza HameedJaved Iqbal Original Paper 26 October 2022 Article: 367
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations Nihat ArikanSelgin AlAhmet Iyigör Original Paper 25 October 2022 Article: 366
Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies Priyanka PurohitSthitaprajna SahooBiswa Ranjan Meher Original Paper 24 October 2022 Article: 365
Bending modulus of the rippled graphene: the role of thickness Mingjian WangLei JiaoLizhao Liu Original Paper 22 October 2022 Article: 364
The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI) Ramesh Kumar AryaAbhishek Kumar Gupta Original Paper 15 October 2022 Article: 363
A DFT study on N2O oxidation and methanol synthesis over Bi4O6: single-site catalytic model of α-Bi2Mo3O12 Nuengruethai HaopramongSarawut TontaphaWichien Sang-aroon Original Paper 14 October 2022 Article: 362
Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures Mahdieh HadianMohammad Reza NilforoushanDavood Toghraie Original Paper 14 October 2022 Article: 361
First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure Shi-Yuan BaoDan HongJian-Qiong Zhang Original Paper 13 October 2022 Article: 360
DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan: an anticancer drug Mehvish PerveenFarwa AslamJaved Iqbal Original Paper 13 October 2022 Article: 359
Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study Rafael R. C. ManceraViviane S. VaissLuciano T. Costa Original Paper 12 October 2022 Article: 358
A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug Mustafa M. KadhimAli JihadAhmed Mahdi Rheima Original Paper 12 October 2022 Article: 357
The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches Phan Thi ThuyPham Minh QuanNinh The Son Original Paper 12 October 2022 Article: 356
Battling BTK mutants with noncovalent inhibitors that overcome Cys481 and Thr474 mutations in Waldenström macroglobulinemia therapy: structural mechanistic insights on the role of fenebrutinib Ghazi ElaminAimen AljoundiMahmoud E. S. Soliman Original Paper 12 October 2022 Article: 355
Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies Pablo Andrei NogaraFolorunsho Bright OmageJoão Batista Teixeira Rocha Original Paper 12 October 2022 Article: 354
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis Zhengguang LiuPanlong AnGao Wang Correction 12 October 2022 Article: 353
An investigation into the structural, electronic, and non-linear optical properties in CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages K. SoyarslanB. OrtatepeY. Erdogdu Original Paper 12 October 2022 Article: 352
Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications Omar BritelAsmae FitriMohammed Mcharfi Original Paper 12 October 2022 Article: 351
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches Maliheh AzadparvarM. KheirabadiH. A. Rahnamaye Aliabad Original Paper 11 October 2022 Article: 350
Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties Arunkumar AmmasiAnbarasan Ponnusamy MunusamyMohd Shkir Original Paper 10 October 2022 Article: 349
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies Houdhaifa R. BelhouchetTahar AbbazDidier Villemin Original Paper 08 October 2022 Article: 348
Correction to: An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach Bhargav ShreevatsaChandan DharmashekaraDaniel Glossman-Mitnik Correction 08 October 2022 Article: 347
Insights from molecular simulations on liquid slip over nanostructured surfaces Srinivasa B. RamisettiAnshul Yadav Original Paper 07 October 2022 Article: 346
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease Adrian Josiah T. ChengStephani Joy Y. MacalinoMaria Constancia O. Carrillo Original Paper 07 October 2022 Article: 345
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers Kevin Granados-TaveraMichael Zambrano-AnguloGloria Cárdenas-Jirón Original Paper 06 October 2022 Article: 344
Research and study of 2-((4,6 dimethyl pyrimidine-2-yle) thio)-N-phenyl acetamide derivatives as inhibitors of sirtuin 2 protein for the treatment of cancer using QSAR, molecular docking and molecular dynamic simulation Sahar Ilaghi-HoseiniZahra Garkani-Nejad Original Paper 06 October 2022 Article: 343
Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia Sreenithya K. HDhananjay JadeShobana Sugumar Original Paper 05 October 2022 Article: 342
Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt João G. Oliveira NetoJailton R. VianaAdenilson O. Santos Original Paper Open access 05 October 2022 Article: 341
The impact of cycleanine in cancer research: a computational study Ogochukwu Ngozi NwaefuluNizar A. Al-Shar’iJohnson Stanslas Original Paper 04 October 2022 Article: 340
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