Results 131 to 140 of about 8,649 (251)

How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative study. [PDF]

J Cheminform
Li J, Gu R, Du S, Xu L.
europepmc   +1 more source

Flexoelectrically Induced Polar Topology in Twisted SrTiO3 Membranes

Advanced Materials, EarlyView.
Twisted SrTiO3 bilayers host polar vortices of flexoelectric origin, revealed through combined experiment and theory. By reconstructing polarization from the toroidal moment of strain gradients, the work establishes a 3D chiral state with broken inversion and mirror symmetries.
Isabel Tenreiro, Hugo Aramberri, Víctor Rouco, Gabriel Sánchez‐Santolino, Mariona Cabero, Fernando Gallego, David Sánchez‐Manzano, José M. González‐Calbet, Federico Mompeán, Mar García‐Hernández, Alberto Rivera‐Calzada, Jorge Íñiguez‐González, Carlos León, Jacobo Santamaría   +13 more
wiley   +1 more source

LiraSearch-ultrafast ligand shape and electrostatic matching server. [PDF]

Bioinform Adv
Montalvão RW, Bray S, Veríssimo-Alves M, Cubero E, Grüning B, Pinheiro VB.   +5 more
europepmc   +1 more source

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors. [PDF]

J Phys Chem B
Gutiérrez-Flores J, Padilla-Bernal G, Sánchez-Juárez C, Méndez-Orduña DM, Serrano Medina J, García-Gutiérrez P, Zubillaga RA, Vargas R.   +7 more
europepmc   +1 more source

Electrically Readable Lateral Flow Assay Using Organic Transistors for Diagnostic Applications

Advanced Materials, EarlyView.
Electrolyte‐gated organic field‐effect transistors (EGOFETs) are integrated with lateral flow (LF) paper fluidics to create a reusable, portable, and low‐cost point‐of‐care (PoC) diagnostic test. The devices are validated for Human Immunoglobulin G detection, achieving high sensitivity (0.1 fm), selectivity, and reproducibility with rapid results in 20–
María Jesús Ortiz‐Aguayo, Carme Martínez‐Domingo, Diego Gutiérrez, Dean Kos, Marta Mas‐Torrent   +4 more
wiley   +1 more source

Integrated computational screening of FDA-approved anticancer drugs as novel HPV-16 E6 inhibitors in cervical cancer. [PDF]

Sci Rep
Ahmadi M, Yoosefian M.
europepmc   +1 more source

A Cu‐Based Near‐IR Active MOF with an Ion‐Pair Guest Exhibiting Versatile and Selective Gas‐Solid Reactivity

Advanced Materials, EarlyView.
The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha, Alejandro Cortés‐Villena, Silvia Gómez‐Coca, Alberto Fernández‐Alarcón, Joaquín Calbo, Raquel E. Galian, Enrique Ortí, Eliseo Ruiz, Mónica Giménez‐Marqués, Samia Benmansour, Carlos J. Gómez‐García   +10 more
wiley   +1 more source

Theoretical-experimental study of new synthesized hydrazine-hydrazone benzenesulfonamide inhibitors for carbon steel in a 1.0 M hcl: DFT, QSAR. [PDF]

Sci Rep
Elgammal WE, Aldahiri RH, Al-Shomar SM, Hassan SM, Gangan A, Abdelshafi NS.   +5 more
europepmc   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source