Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study Santosh RoutuJagan Mohan Rao MallaNageswara Rao Uppala Original Paper 03 August 2022 Article: 242
Homodimeric complexes of the 90–231 human prion: a multilayered computational study based on FMO/GRID-DRY approach Roberto PaciottiLoriano StorchiAlessandro Marrone Original Paper Open access 02 August 2022 Article: 241
Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study Rafik MenacerSeifeddine RekkabZahia Kabouche Original Paper 01 August 2022 Article: 240
Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts Ana Carolina F. de AlbuquerqueGuilherme S. CorrêaFernando Martins dos S. Junior Original Paper 30 July 2022 Article: 239
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory Rosa L. Camacho-MendozaLeticia FeriaJulián Cruz-Borbolla Original Paper 29 July 2022 Article: 238
Computational insights on molecular interactions of acifran with GPR109A and GPR109B Kiran Kumar AdepuSangita KachhapSree V. Chintapalli Original Paper 28 July 2022 Article: 237
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study Rezvan GholamiMohammad Solimannejad Original Paper 28 July 2022 Article: 236
Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level Zhassulan SailauNurlan AlmasKainaubek Toshtay Original Paper 28 July 2022 Article: 235
TD-DFT investigation on anion recognition mechanism of anthraldehyde-based fluorescent thiosemicarbazone derivatives Sabeel M. BasheerRohini Gandhaveeti Original Paper 27 July 2022 Article: 234
Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles Jianlin HeGuili LiuGuoying Zhang Original Paper 26 July 2022 Article: 233
Investigating the stabilisation of IFN-α2a by replica exchange molecular dynamics simulation Daixi LiPeiqin ChenBaisong Guo Original Paper 26 July 2022 Article: 232
Molecular dynamics simulations and COSMO-RS method for CO2 capture in imidazolium and pyrrolidinium-based room-temperature ionic liquids Rima Biswas Original Paper 26 July 2022 Article: 231
Ternary CE2Ba2 (E = As, Sb) Clusters: New Pentaatomic Planar Tetracoordinate Carbon Species with 18 Valence Electrons Fang-Lin LiuJin-Chang Guo Original Paper 26 July 2022 Article: 230
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment Rafael M. VichiettiRene F. K. SpadaRoberto L. A. Haiduke Original Paper 24 July 2022 Article: 229
Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding Muhammad Shahzeb KhanHameed Ul haqMuhammad Arshad Original Paper 23 July 2022 Article: 228
1,1-Dimethylhydrazine adsorption on intrinsic, vacancy, and N-doped graphene: a first-principle study Hao-yang WangYing JiaJing-xin Xiao Original Paper 22 July 2022 Article: 227
Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions Leandro da Silva PereiraLeonardo Baptista Original Paper 22 July 2022 Article: 226
DFT study of common anions adsorption at graphene surface due to anion-π interaction Fan XiaozhenLiu XingShi Guosheng Original Paper 20 July 2022 Article: 225
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2 Thanawat ThaingtamtanhaStephan A. Baeurle Original Paper Open access 19 July 2022 Article: 224
DFT Investigation of Triarylamine-α-cyanoacrylic Acid Compounds: Structural, Electronic, and Nonlinear Optical Properties Ziran ChenYuhong ZhangWenhao Yu Original Paper 19 July 2022 Article: 223
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal Ian Felipe Sousa ReisJailton Romão VianaAdenilson Oliveira dos Santos Original Paper Open access 19 July 2022 Article: 222
Mechanical properties and electronic structure of Cu-doped tin: a first-principle study Yuyuan FanDong XieYongxiang Leng Original Paper 14 July 2022 Article: 221
Properties at the interface of the pristine CdSe and core–shell CdSe-ZnS quantum dots with ultrathin monolayers of two-dimensional MX2 (M: Mo, W; X: S, Se, Te) heterostructures from density functional theory Xin WangShuai LiuLaicai Li Original Paper 13 July 2022 Article: 220
Computational investigation by ab initio methods of the spectroscopic characteristics of hafnium monosulfide Jean TabetFadia TaherZiad Adem Original Paper 12 July 2022 Article: 219
Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach Ayesha NaveedSahar Javaid AkramRasheed Ahmad Khera Original Paper 12 July 2022 Article: 218
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study Wilmer Esteban Vallejo NarváezCesar Gabriel Vera de la GarzaSerguei Fomine Original Paper 11 July 2022 Article: 217
Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant Jianhua YiZhao QinZhaoqi Guo Original Paper 11 July 2022 Article: 216
Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from 1H NMR spectroscopy and transition state studies Felix OdameZenixole R. TshentuKevin Lobb Original Paper 11 July 2022 Article: 215
Multiscale modeling of thermomechanical properties of stereoregular polymers Chaofu Wu Original Paper 08 July 2022 Article: 214
Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study Amina C. Berrekhchi-BerrahmaMichael SpringborgMajda Sekkal Rahal Original Paper 07 July 2022 Article: 213
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies Mohammad Faheem KhanWaseem Ahmad AnsariMohd Aamish Khan Original Paper 06 July 2022 Article: 212
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications Asad UllahAurang ZebShahid Zaman Original Paper 05 July 2022 Article: 211
Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study Qiang Zhao Original Paper 05 July 2022 Article: 210
An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach Bhargav ShreevatsaChandan DharmashekaraDaniel Glossman-Mitnik Original Paper 05 July 2022 Article: 209
Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20) Qiangqiang LuLei XiaoGazi Hao Original Paper 05 July 2022 Article: 208
Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory Nastaran AbediniMohamad Z. Kassaee Original Paper 04 July 2022 Article: 207
Suitability of chlorobenzene-based single-electron transistor as HCN, AsH3, and COCl2 sensor Ravi MehlaKumar GauravSukhbir Singh Original Paper 04 July 2022 Article: 206
Interaction mechanism of novel fluorescent antifolates targeted with folate receptors α and β via molecular docking and molecular dynamic simulations Cuihong WangMeiling ZhangShouchao Zhang Original Paper 02 July 2022 Article: 205