Results 121 to 130 of about 4,505 (161)

DFT Benchmarking for [Fe^II]‑(Alkyl/Alkylidene/Acetylide) Complexes. [PDF]

ACS Omega
da Silva LS, Soares FS, de Souza AA, Sá É.   +3 more
europepmc   +1 more source

Structure-Based Identification of Natural Inhibitors Targeting the Gc Glycoprotein of Oropouche Virus: An In Silico Approach. [PDF]

Int J Mol Sci
Vargas-Echeverría C, Saurith-Coronell O, Rodriguez-Macías J, Márquez Brazón EA, Mora JR, Fuentes-Gandara F, Paz JL, Salazar F.   +7 more
europepmc   +1 more source

Computational Strategies for Predicting Excited-State Energies in Eu³⁺ Down-Shifting Spectral Converters for Photovoltaic Devices. [PDF]

Chemphyschem
Sánchez-Muñoz L, Aravena D, Cirera J, Alemany P.   +3 more
europepmc   +1 more source

Enzyme Reset: Water-Mediated Tautomerization Restores the Catalytic Asparagine in Protein <i>O</i>-Fucosyltransferase 1. [PDF]

J Chem Inf Model
Vidal-Gironès Ò, Trizio E, Kang P, Parrinello M, Rivas-Fernández JP, Rovira C.   +5 more
europepmc   +1 more source

Electric-Field-Induced Tautomerism in Metal-Free Benziporphyrins Enables Aromaticity-Controlled Conductance Switching. [PDF]

Nano Lett
Ortiz-Acero Y, Cortés-Llamas A, Ribas-Arino J, Bromley ST.   +3 more
europepmc   +1 more source

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory. [PDF]

J Comput Chem
Mortera-Carbonell AJ, Hernández-Trujillo J, Francisco E, Pendás AM.   +3 more
europepmc   +1 more source

Synthesis, Characterization, and Dual Functional Properties of Coumarin-Based Hybrids for Biological and Optical Applications. [PDF]

ACS Omega
Lima JGM, Dos Santos JRN, Abegão LMG, Cocca LHZ, de Almeida LR, Napolitano HB, Ribeiro L, Ramos LM.   +7 more
europepmc   +1 more source

The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality? [PDF]

J Comput Chem
Stasyuk OA, George G, Curutchet C, Plasser F, Stasyuk AJ.   +4 more
europepmc   +1 more source

Rhythmic Dynamics of Stress Granules in <i>Wild-Type</i> and <i>Bmal1^-/-</i> Fibroblasts Lacking a Functional Canonical Circadian Clock. [PDF]

Int J Mol Sci
Malcolm M, Pusterla JM, Penazzi LG, Trenchi A, Acosta-Rodríguez VA, Ríos MN, Villarreal M, Guido ME, Garbarino-Pico E.   +8 more
europepmc   +1 more source

Computational Identification of Potential Novel Allosteric IHF Inhibitors Using QSAR Modeling to Inhibit Plasmid-Mediated Antibiotic Resistance. [PDF]

Int J Mol Sci
Saurith-Coronell O, Sierra-Hernandez O, Rodríguez-Macías JD, Mora JR, Perez-Perez N, Alcázar JJ, Moura RO, Nascimento IJDS, Márquez Brazón EA, Marrero-Ponce Y.   +9 more
europepmc   +1 more source