TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids Jamelah S. Al-OtaibiY. Sheena MaryDeepthi S. Rajendran Nair Original Paper 03 August 2023 Article: 271
Performance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers Fei XiaoMuhammad SaqibHosam O. El-ansary Original Paper 02 August 2023 Article: 270
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study Tinghui WuZhigang FangJia Song Original Paper 02 August 2023 Article: 269
Building a new reasonable atomic theory Dariush Habibollah Zadeh Original Paper 01 August 2023 Article: 268
Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications Muhammad Isa KhanMomina AshfaqSaleh S Alarfaji Original Paper 01 August 2023 Article: 267
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties Malak LazrakHamid ToufikFatima Lamchouri Original Paper 28 July 2023 Article: 266
Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles Jianwei ZhaiJinye CuiZhou Yu Original Paper 27 July 2023 Article: 265
Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions Jamelah S. Al-OtaibiY. Sheena MaryRenjith Thomas Correction 27 July 2023 Article: 264
The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study Jie FengJianfu Wu Original Paper 27 July 2023 Article: 263
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses Abrar U. HassanSajjad H. SumrraCihat Güleryüz Original Paper 25 July 2023 Article: 262
Bond dissociation energies of ethyl valerate and tripropionin Christian Tshikala MukebaBienfait Kabuyaya IsamuraJules Tshishimbi Muya Original Paper 24 July 2023 Article: 261
Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques Maral AfshinpourParinaz ParsiHamid Mahdiuni Original Paper 21 July 2023 Article: 260
Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications Rayene GaraMohamed Oussama ZouaghiYoussef Arfaoui Original Paper 20 July 2023 Article: 259
Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches Monica RamasamyAishwarya VetrivelRajeswari Murugesan Original Paper 20 July 2023 Article: 258
Structural, vibrational and electronic properties of nitrogen-rich 2,4,6-triazide-1,3,5-triazine under high pressure Zhi-ming XieTing-wei WangJian-Guo Zhang Original Paper 19 July 2023 Article: 257
Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies Seyedeh Habibeh MirmajidiCambyz IrajieYounes Ghasemi Original Paper 18 July 2023 Article: 256
Enhancing styrene monomer recovery from polystyrene pyrolysis: insights from density functional theory Baggya KarunarathnaJayamal Damsith WanniarachchiK. K. Govender Original Paper 18 July 2023 Article: 255
Interaction of glycine with Li+ in the (H2O)n (n = 0–8) clusters Yuan-Yi LiRen-Zhong LiXin-Yu Wang Original Paper 18 July 2023 Article: 254
Phenomenological description of the acidity of the citric acid and its deprotonated species: informational-theoretical study Hazel Vázquez-HernándezRodolfo O. Esquivel Original Paper 18 July 2023 Article: 253
Pd2 and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study E. P. Sánchez-RodríguezG. Santos-LópezD. I. Medina Original Paper 17 July 2023 Article: 252
Effect of preprocessing and simulation parameters on the performance of molecular docking studies Pedro Henrique Callil-SoaresLilian Caroline Kramer BiasiPedro de Alcântara Pessoa Filho Original Paper 15 July 2023 Article: 251
Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts Ke PangRuipeng RenGui-Chang Wang Original Paper 14 July 2023 Article: 250
Amorphous cis-1,4-polybutadiene P–V-T properties from atomistic simulations Aigul ShamsievaIrina PiyanzinaBenoit Minisini Original Paper 14 July 2023 Article: 249
Theoretical research on the dye molecules with different π-bridge structures Qun Liu Original Paper 14 July 2023 Article: 248
Multi-scale simulations of the mechanical behaviors of the W-Cu joint interface with a diffusion layer Xin ChenYinan XieYuan Huang Original Paper 14 July 2023 Article: 247
Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions Jamelah S. Al-OtaibiY. Sheena MaryRenjith Thomas Original Paper 13 July 2023 Article: 246
Ab initio study of molecular properties of l-tyrosine Roman BočaJuraj ŠtofkoRichard Imrich Original Paper Open access 13 July 2023 Article: 245
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies Snigdha K.Mohammed Musthafa T. N.Mohammad Asad Original Paper 13 July 2023 Article: 244
Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties Julian KonradDirk Zahn Original Paper Open access 12 July 2023 Article: 243
Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site Sanyasi Sitha Original Paper Open access 12 July 2023 Article: 242
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition Antônio S.N. AguiarRogério F. CostaHamilton B. Napolitano Original Paper 12 July 2023 Article: 241
Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M = Fe, Co, Ni; n = 0 ~ 3) Jingli SongZhigang FangLin Yuan Original Paper 11 July 2023 Article: 240
EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations Gargi BiswasDebasish MukherjeeSankar Basu Original Paper 10 July 2023 Article: 239
Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammatory diabetes D. JayabalS. JayanthiMst. Sharmin Sultana Shimu Original Paper 08 July 2023 Article: 238
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials Mohsen Doust MohammadiFaheem AbbasMichael E. Rasaki Original Paper 07 July 2023 Article: 237
Carbon dioxide solubility in choline chloride-based deep eutectic solvents under diverse conditions Rima BiswasAtanu Kumar MetyaBirtukan Tsegaye Melese Original Paper 07 July 2023 Article: 236
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis André Flores dos SantosMirkos Ortiz MartinsSolange Binotto Fagan Original Paper 07 July 2023 Article: 235
Prediction of ionic conductivity from adiabatic heating in non-equilibrium molecular dynamics on various test systems Philippe UngererBenoit Minisini Original Paper 06 July 2023 Article: 234
Comparative DFT study of methanol decomposition on Mo2C(001) and Mo2C(101) surfaces Yun Shi Original Paper 06 July 2023 Article: 233
Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations Rosivaldo S. BorgesChristiane P. O. AguiarAlbérico B. F. da Silva Original Paper 06 July 2023 Article: 232
Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one Tingting XiaoJun ChenCongming Ma Original Paper 05 July 2023 Article: 231
Proton transfer between sulfonic acids and various propylamines by density functional theory calculations Irina V. FedorovaLyubov P. Safonova Original Paper 05 July 2023 Article: 230
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies Gideon A. OkonHitler LouisAdedapo S. Adeyinka Original Paper 05 July 2023 Article: 229
Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance Jing YangTiantian BaiYu Wang Original Paper 05 July 2023 Article: 228
Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach Cahit OrekSerhat KeserNiyazi Bulut Original Paper 05 July 2023 Article: 227
A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties Çiğdem Karabacak AtayÖmer DilekBülent Dede Original Paper 05 July 2023 Article: 226
Molecular modeling and simulation of transition metal–doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer Shabeer Ahmad MianAkbar HussainJoonkyung Jang Original Paper 05 July 2023 Article: 225
Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface Xingyi ZhangShuai YangHang Wang Original Paper 04 July 2023 Article: 224
Biotransformation of 1-nitro-2-phenylethane \(\longrightarrow \) 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis Neidy S. S. dos SantosSávio FonsecaAntonio R. Cunha Original Paper 04 July 2023 Article: 223
Aqueous degradation of 6-APA by hydroxyl radical: a theoretical study Seyda AydogduArzu Hatipoglu Original Paper 03 July 2023 Article: 222