Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine Zhihui GuMengjie BoPeng Ma Original Paper 30 May 2024 Article: 192
Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations S.A.A. AlsaatiRabab Saadoon AbdoonLynet Allan Original Paper 29 May 2024 Article: 191
Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors Ahmad RazaMuhammad AnsMohamed Shaban Original Paper 29 May 2024 Article: 190
Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations Hao HuangChen JiangJinxin Jiang Original Paper 27 May 2024 Article: 189
Screening approach by a combination of computational and in vitro experiments: identification of fluvastatin sodium as a potential SIRT2 inhibitor Jin YangHanxun WangChao Ma Original Paper 27 May 2024 Article: 188
Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study Valdemir LudwigZélia Maria da Costa LudwigArthur Augusto Rocha Original Paper 27 May 2024 Article: 187
Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine Shuyuan ZhaoZhengwen LinZhe Chen Original Paper 27 May 2024 Article: 186
Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene Yi MaXinXin ZhaoXiaoYan Zhou Original Paper 25 May 2024 Article: 185
Characterization of Z cluster connectivity in CuZr metallic glasses Nicolás Amigo Original Paper 25 May 2024 Article: 184
Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst Wagner F. FogosMilena D. LessaJosé Walkimar M. de Carneiro Original Paper 24 May 2024 Article: 183
Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations Anantharaj RamalingamVivek Mariappan Santhi Original Paper 23 May 2024 Article: 182
Analysis of the interaction of antimalarial agents with Plasmodium falciparum glutathione reductase through molecular mechanical calculations Frederico Henrique do C. FerreiraL. R. PintoG. Y. Sánchez Delgado Original Paper 23 May 2024 Article: 181
Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling Lina Ould MohamedSoraya AbtoucheXavier Assfeld Review 23 May 2024 Article: 180
Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation Hakan KayiEmire ŞenÖzge Özkılınç Original Paper 22 May 2024 Article: 179
Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds Rahana AmeenA. R. Biju Original Paper 22 May 2024 Article: 178
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties Neirigelson Ferreira de Barros LeiteRosemarie Brandim MarquesEvandro P. S. Martins Original Paper 22 May 2024 Article: 177
Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation Hilaire TendongmoBine Fritzgerald KoggeJulius Numbonui Ghogomu Original Paper 21 May 2024 Article: 176
First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst Yixuan CaiJunkai WangAiguo Zhou Original Paper 21 May 2024 Article: 175
Zigzag boron nitride nanotube functionalization as a sensor for the recognition of group IIA (Mg2+, Ca2+) metal ions, quasi-metal (Si2+, Ge2+) ions, and transition metal (Cu2+, Zn2+) ions: a computational study Fahimeh AlirezapourMarziyeh MohammadiAzadeh Khanmohammadi Original Paper 21 May 2024 Article: 174
Unveiling dissociation mechanisms and binding patterns in the UHRF1-DPPA3 complex via multi-replica molecular dynamics simulations Longxiao YuanXiaodan LiangLei He Original Paper 20 May 2024 Article: 173
Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog Taki Eddine Ahmed ArdjaniSofiane DaoudiJuan Raul Alvarez-Idaboy Correction 18 May 2024 Article: 172
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study K. DeepakvijayA. Prakasam Original Paper 18 May 2024 Article: 171
Understanding the interactions between repurposed drugs sertindole and temoporfin with receptor for advanced glycation endproducts: Therapeutic implications in cancer and metabolic diseases Anas ShamsiMoyad ShahwanDharmendra Kumar Yadav Original Paper 16 May 2024 Article: 170
Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compound Tien V. Pham Original Paper 15 May 2024 Article: 169
Molecular dynamics study on the influence of thermal aging on the mechanical properties of epoxy resins for high voltage bushing Yuandong WangLinhua SuQili Wang Original Paper 15 May 2024 Article: 168
Effect of non-metal doping on the optoelectronic properties of ZrS2/ZrSe2 heterostructure under strain: a first-principles study Yanshen ZhaoLu YangHuaidong Liu Original Paper 15 May 2024 Article: 167
Efficient detection of nitric oxide a biomarker associated with COVID19 via N, P co-doped C60 fullerene: a computational study Adnan Ali KhanRashid AhmadIftikhar Ahmad Original Paper 14 May 2024 Article: 166
Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation Waleed K. MahmoodGhaith Y. DakhalDoaa S. El-Sayed Original Paper 13 May 2024 Article: 165
Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids Raj AkshatAnand BhartiPadmini Padmanabhan Original Paper 11 May 2024 Article: 164
Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study Daniella B. de MirandaSusana QuintalGlaucio B. Ferreira Original Paper 11 May 2024 Article: 163
Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactants Yogesh BadheDharmendr KumarBeena Rai Original Paper 09 May 2024 Article: 162
Chemical bonding and electronic properties along Group 13 metal oxides Samadhan KapseMaria VocciaFrancesc Illas Original Paper Open access 07 May 2024 Article: 161
Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations Sahil SoniDharamvir Singh AhlawatMonika Rani Original Paper 07 May 2024 Article: 160
Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications Imran TajM. Junaid Iqbal KhanAsif Rasheed Original Paper 03 May 2024 Article: 159
Investigation into the physical characteristics of the compounds XBiSe2 (X = Li, Na or K) A. JabarN. MaaouniL. Bahmad Original Paper 03 May 2024 Article: 158
Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs Lauriane G. SantinLara F. MoreiraHamilton B. Napolitano Original Paper 03 May 2024 Article: 157
Interfacial interactions between spider silk protein and cellulose studied by molecular dynamics simulation Tengfei ZhaoHuaiqin MaLulu Ning Original Paper 02 May 2024 Article: 156
Theoretical prediction of low-energy photoelectron spectra of AlnNi− clusters (n = 1–13) Paulo H. Acioli Original Paper 02 May 2024 Article: 155
Performance analysis of un-doped and doped titania (TiO\(_2\)) as an electron transport layer (ETL) for perovskite solar cells Neerja DharmaleAadhityan ASaurabh Chaudhury Original Paper 01 May 2024 Article: 154
Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes Mohamed J. SaadhAbdulrahman T. AhmedRahadian Zainul Original Paper 01 May 2024 Article: 153
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects Erick H. S. AlvesDaniel A. S. OliveiraAtaualpa A. C. Braga Original Paper 30 April 2024 Article: 152
Exploring nonlinear optical properties in a hybrid dihydrogen phosphate system: an experimental and theoretical approach Abdellatif RafikFatima LakhdarAbdellah Zeroual Original Paper 26 April 2024 Article: 151
Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals Xuan ZhangQi-Jun LiuXue Yang Original Paper 26 April 2024 Article: 150
Solubility evolution of elemental sulfur in natural gas with a varying H2S content Shuangli YueLi WangLi Zhang Original Paper 25 April 2024 Article: 149
Theoretical study on the effect of torsional deformation on WTe2 as a cathode material for calcium ion batteries Hui LiuYanyan FengZhichao Zhang Original Paper 25 April 2024 Article: 148
Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods Filipe Gustavo KanoEdson Firmino Viana de CarvalhoOrlando Roberto-Neto Original Paper 25 April 2024 Article: 147
Adsorption of Zn atoms by monolayer WS2 doped with different atoms X (X = O, Se, N, P, F, Cl): first principles study Yansong MuGuili LiuGuoying Zhang Original Paper 24 April 2024 Article: 146
Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds Milena D. LessaStanislav R. StoyanovLeonardo M. da Costa Original Paper Open access 24 April 2024 Article: 145
Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering NitikaDharamvir Singh AhlawatSandeep Arora Original Paper 23 April 2024 Article: 144
Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study Ran WeiGuili LiuGuoying Zhang Original Paper 22 April 2024 Article: 143
