Results 161 to 170 of about 10,338 (283)

Solvent Effects on the Photophysical Properties of Unexplored Imidazo[1,2‑<i>a</i>]pyridine Derivatives. [PDF]

ACS Omega
Justino Garcia Praciano VH, Martinho LA, Duarte Ramos Matos G, Gatto CC, Kleber Z Andrade C.   +4 more
europepmc   +1 more source

Molecular and energetic basis of histidine switch dynamics in respiratory complex I

Protein Science, Volume 35, Issue 8, August 2026.
Abstract The respiratory complex I in mitochondria and bacteria drives the two‐electron reduction of quinone to pump protons across the membrane. The molecular basis of this catalytic reaction remains enigmatic despite significant progress in structural characterization of the complex.
Erik Endres, Mahdi Torabi, Mai Jousmäki, Kim Vy Huynh, Cristina Pecorilla, Oleksii Zdorevskyi, Volker Zickermann, Vivek Sharma   +7 more
wiley   +1 more source

Sustainable Utilization of Phoenix Date Palm Biomass via Extraction of Lignin Using Pyridinium-Based Protic Ionic Liquid. [PDF]

ACS Omega
Abdulrahman A, Rashid T, Maqsood K, Nasir R, Aljehani A, Almarshoud MA, Alahmadi E, Ilyas SU.   +7 more
europepmc   +1 more source

Azole‐Based Diarylbenzenes for Molecular Solar Thermal Energy Storage: A Computational Analysis

ChemistrySelect, Volume 11, Issue 29, 3 August 2026.
Diarylethenes containing aromatic π‐linkers have attracted research interest in recent years owing to their potential applications in molecular solar thermal (MOST) energy storage systems. In this work, we demonstrate that replacing the thienyl core of diarylbenzenes with an oxazole core and introducing lateral alkyl‐substituents on the oxazole core ...
Thillaiarasi Sukumar, M. V. R. Akshay Sampath, D. Bala Karuna Kumar, Bhagyashri Devaru Bhat, Mahesh Kumar Ravva, Baswanth Oruganti   +5 more
wiley   +1 more source

<i>In Silico</i> Perspective on Avobenzone, Octisalate, Octocrylene, Homosalate, and Bemotrizinol as Organic UV Filters Using DFT, TD-DFT, and Molecular Dynamics. [PDF]

ACS Omega
Rigoni ME, de Lazaro SR, de Lara LS.
europepmc   +1 more source

Von Richter Cinnolines Synthesis Revisited—Approach to Polysubstituted Cinnoline Derivatives as Important Scaffolds for Kinase Inhibitors

ChemistrySelect, Volume 11, Issue 29, 3 August 2026.
A revised von Richter cyclization of 2‐aminoalkyne precursors enables the synthesis of polysubstituted 4‐halocinnoline derivatives. By addressing the key challenge of hydrolytic instability, this catalyst‐free approach delivers scaffolds amenable to late‐stage C‐4 functionalization.
Krystof Skach, Milan Dejmek, Michal Sala, Radim Nencka   +3 more
wiley   +1 more source

Identifying routes for transferring spin polarization from parahydrogen to protic solvents.

Chem Commun (Camb)
Vaneeckhaute E, Tyburn JM, Kempf JG, Martens JA, Breynaert E.   +4 more
europepmc   +1 more source

Elucidating the Solvent-Dependent Solvation and Structural Stability of Irinotecan: A Molecular Simulation Study. [PDF]

Chemphyschem
Bitabo MM, Mlowe S, Shadrack DM, Paluch AS, Paul L.   +4 more
europepmc   +1 more source

Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations

ChemPhysChem, Volume 27, Issue 14, 29 July 2026.
We present the newly implemented “conduct” module for TRAVIS. It allows the calculation of ionic conductivities from molecular dynamics simulations using the Einstein–Helfand and Green–Kubo approaches. We provide a broad overview of accessible transport properties and compare methods and best practices for obtaining statistically reliable estimates. To
Paul Zaby, Johannes Ingenmey, Tuanan C. Lourenço, Yong Zhang, Juarez L. F. Da Silva, Martin Brehm, Edward J. Maginn, Barbara Kirchner   +7 more
wiley   +1 more source

Potassium-Doped Borophane Nanosheets: A Multifunctional Platform for Reversible Hydrogen Storage and Metal-Free Hydrogen Transfer. [PDF]

Small
Anju RS, Kumar P, Naikwadi DR, Baumgartner B, Chaudhary S, Bansode A, Konings MC, Ariese F, Batyrev ED, Gonugunta P, Srivastava VC, Murugavel R, Shiju NR.   +12 more
europepmc   +1 more source