196. Sustainable dyeing process modeling for recycled PET/PCT microfibers via Gaussian Process Regression

195. In situ phase-separated epoxy network with high Tg and fracture toughness

194. Intrinsic chlorine–mediated self activation of quinacridones for high–performance alkali–ion batteries

193. Unveiling the unforeseen role of manganese constituent in creating a carbon-based composite as a high-efficiency persulfate activator: Catalyzing carbon phase graphitization and promoting persulfate binding affinity

192. Tailoring surface chemistry of MXene/Cationic dye hybrids for enhancing electrocatalytic adsorption and conversion of polysulfide in lithium sulfur batteries

191. Effects of ionomer chemistry on nanostructure and reactant transport properties in high oxygen permeability ionomers: Molecular dynamics simulation study

190. Toward α-CsPbI3 quantum dots via dual-functional fluorinated acidic ligand

189. Machine learning-guided discovery of thermodynamically stable single-atom catalysts on functionalized MXenes for enhanced oxygen reduction and evolution reactions

188. Colloidal Nafion morphology in 1,2-alkanediols and its impact on membrane and ionomer properties

187. Molecular level understanding of amine structural variations on diaminodiphenyl sulfone to thermomechanical characteristics in bifunctional epoxy resin: Molecular dynamics simulation approach

186. Screening single/dual-atom oxidation of ammonia electrocatalysts on sulfur functionalized MXene: A first-principles approach

185. Strategic surface engineering of lithium metal anodes: Simultaneous native layer elimination and protective layer formation via gas–solid reaction

184. Single – atom Fe/N-embedded graphdiyne as catalysts for hydrogen evolution reaction: A DFT approach

183. Photonic sintering as an electrode structuring process to improve electrocatalytic activity and durability in anion exchange membrane water electrolysis

182. Self-toughened epoxy resin via hybridization of structural isomeric curing agents

181. Development of high-toughness aerospace composites through polyethersulfone composition optimization and mass production applicability evaluation

180. Rationally designed binder with polysulfide-affinitive moieties and robust network structures for improved polysulfide trapping and structural stability of sulfur cathode

179. Decoupling interlayer spacing and cation dipole on exciton binding energy in layered halide Perovskites

178. Investigation of the structure and optical properties of polymethine-based NIR-II fluorophores using many-body perturbation theory: GW-BSE approaches

177. Dyeing properties of grey vegan suede based on r-PET and PCT

176. Predicting dyeing properties and light fastness rating of recycled PET by artificial neural network

175. Accelerating polysulfide adsorption and conversion from the hybrid phase of TiO2 and N‑doped carbon toward high-performance Li−S batteries

174. Preface on Novel Aspects in Theoretical and Computational Surface Science (NATCSS)

173. Addressing the challenge of electrochemical ionomer oxidation in future anion exchange membrane water electrolyzers

172. Structural engineering of carbon host derived from organic pigment toward physicochemically confinement and efficient conversion of polysulfide for lithium–sulfur batteries

171. Cure behavior, thermal and mechanical properties of epoxy resins with arene substitution patterns of phenylenediamines

170. Liquid metal based three-dimensional microelectrode arrays integrated with implantable ultrathin retinal prosthesis for vision restoration

169. Dye-functionalized carbonaceous interlayer as an efficient lithium polysulfide mediator for high performance lithium-sulfur batteries 

168. Super-tough self-healable multiphasic supramolecular plastic via sequence-biased statistical copolymerization 

167. Investigation on microscopic morphological variation of epoxy adhesives by dissipative particle dynamics simulations

166. MgO-based composites for high pressure CO2 capture: A first-principles theoretical and experimental investigation

165. Molecular engineering of N-rich ZIF-integrated graphene composite interface for efficient physiochemical confinement and catalytic conversion of polysulfides in lithium–sulfur batteries

164. Ion trap and release dynamics enables non-intrusive tactile augmentation in monolithic sensory neuron

163. Investigation of effect of platinum nanoparticle shape on oxygen transport in PEMFC catalyst layer using molecular dynamics simulation

162. Thermal and mechanical properties of polymeric materials for automotive applications using molecular dynamics simulation

161. Investigation of the structural and transport properties of highly oxygen-permeable ionomer in PEMFCs using molecular dynamics simulations

160. Influence of phosphorus-doped bilayer graphene configuration on the oxygen reduction reaction in acidic solution

159. Investigation of near-infrared absorption properties by the GW-BSE method in heptamethine pyrylium dyes

158. Fluoroalkyl phosphonic acid radical scavengers for proton exchange membrane fuel cells

157. First-principles density functional theory elucidation of the hydrogen evolution reaction on TM-promoted TiC2 (TM = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au)

156. Outstanding near-infrared absorption and photothermal conversion properties of phosphorus(V)-phthalocyanines containing diverse axial substituents

155. Pyrolyzed organic pigment as efficient surface-dominated alkali-ion storage anodes

154. Dyeing and fastness properties of recycled PET fabrics with black and grey disperse dyes

153. Longitudinally grown pyrolyzed quinacridones for high performance sodium-ion battery anode

152. Piezoelectricity of strain-induced overall water splitting of Ni(OH)2/MoS2 heterostructure

151. Addressing diffusion behavior and impact in an epoxy–amine cure system using molecular dynamics simulations

150. Mechanochemical synthesis of N and S dual-doped carbonaceous anodes for lithium/sodium ion batteries

149. The effect of double-mixed particle size distribution on the properties of waterborne polyurethane resin

148. Sulfur dye/graphite composite preparation for anode of lithium-ion batteries

147. Density functional theory study of Li storage and pathways at graphene edges

146. Molecular dynamics simulations on structural and mass transport properties in the catalyst layer of PEMFCs

145. Predicting the properties of high-performance epoxy resin by machine learning using molecular dynamics simulations

144. Exploring two-dimensional carbides as highly active catalysts for the oxygen reduction reaction: A density functional theory approach

143. Revelation of transport properties of ultra-thin ionomer films in catalyst layer of PEMFC using molecular dynamics

142. Near-infrared absorption properties of neutral bis(1,2-dithiolene) platinum complexes using density functional theory

141. Periodically aligned porous channels in Li[Ni0.5Co0.2Mn0.3]O2 cathodes designed by laser ablation for high power Li ion batteries

140. Near-infrared absorption and photothermal properties of heptamethine pyrylium dyes with bistriflimide anion

139. Correlation between redox active sites and sodium storage behavior in dye/graphene nanohybrids

138. Theoretical investigation of the active sites in N-doped graphene bilayer for oxygen reduction reaction in alkaline media in PEMFCs

137. Multiscale simulation approach to investigate the binder distribution in catalyst layers of high-temperature polymer electrolyte membrane fuel cells

136. Pyro-polymerization of organic pigments for superior lithium storage

135. Plasma-engineered organic dyes as efficient polysulfide-mediating layers for high performance lithium-sulfur batteries

134. Permeability of a zinc-methacrylate-based self-polishing copolymer for use in antifouling coating materials by molecular dynamics simulations

133. Simple luminescent phenanthroimidazole emitters for solution-processed non-doped organic light-emitting electrochemical cells

132. Organic dye-derived N, S co-doped porous carbon hosts for effective lithium polysulfide confinement in lithium–sulfur batteries

131. Optical and electronic properties of organic NIR-II fluorophores: the GW-BSE and TDDFT approaches

130. Synthesis and NIR Absorption Properties of Triethylene Glycol Substituted Metallo-Naphthalocyanines

129. Persulfate activation by nanodiamond-derived carbon onions: Effect of phase transformation of the inner diamond core on reaction kinetics and mechanisms

128. Single-step fabrication of polymeric composite membrane via centrifugal colloidal casting for fuel cell applications

127. Visco-poroelastic electrochemiluminescence skin with piezo-ionic effect

126. Synthesis, characterization, and photocatalytic disinfection studies of porphyrin dimer/TiO2-based photocatalyst

125. Molecular dynamics simulations on catalyst layers of polymer electrolyte membrane fuel cell

124. Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs

123. Distribution characteristics of phosphoric acid and PTFE binder on Pt/C surfaces in high-temperature polymer electrolyte membrane fuel cells: Molecular dynamics simulation approach

122. Effects of calcination temperature on the phase composition, photocatalytic degradation, and virucidal activities of TiO2 nanoparticles

121. Prediction of lap shear strength and impact peel strength of epoxy adhesive by machine learning approach

120. First principles study of Ir3Ru, IrRu and IrRu3 catalysts for hydrogen oxidation reaction: Effect of surface modification and ruthenium content

119. Photocatalytic degradation of methylene blue under UV and visible light by brookite–rutile bi-crystalline phase of TiO2

118. Persulfate activation by ZIF-67-derived cobalt/nitrogen-doped carbon composites: Kinetics and mechanisms dependent on persulfate precursor

117. Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach