Results 91 to 100 of about 963 (111)

Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevance. [PDF]

J Mol Model
Flores R, Soriano-Agueda L, Franco-Pérez M, Gómez-Balderas R.   +3 more
europepmc   +1 more source

Neighboring Alkali Cations as an Efficient Strategy for N₂ Activation: A DFT Analysis. [PDF]

Int J Mol Sci
Villa-Arpi JC, Guañuna R, Saucedo-Vazquez JP, Terencio T.   +3 more
europepmc   +1 more source

Author Correction: Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase. [PDF]

Nat Commun
Piniello B, Macías-León J, Miyazaki S, García-García A, Compañón I, Ghirardello M, Taleb V, Veloz B, Corzana F, Miyagawa A, Rovira C, Hurtado-Guerrero R.   +11 more
europepmc   +1 more source

Boosting Drug Discovery: Expanding the Applicability of Fragment Dissolved Molecular Dynamics to Accelerate Binding Mode Elucidation. [PDF]

J Chem Inf Model
Peralta-Moreno MN, Granadino-Roldán JM, Tomas MS, Rubio-Martinez J.   +3 more
europepmc   +1 more source

Integrating Molecular Modeling and Nanoemulsion Characterization for Ibuprofen. [PDF]

ACS Omega
Aguiar ASN, Afiune LAF, Silva VAM, Lopes-Martins RAB, Dias LD, S Filho AS, Fajemiroye JO, Borges LL, Napolitano HB.   +8 more
europepmc   +1 more source

A further focus on penetration indices of misfit van der Waals crusts. [PDF]

Chem Sci
Echeverría J, Alvarez S.
europepmc   +1 more source

Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory (CD-SCS-MP2). [PDF]

J Chem Theory Comput
Paulau A, Soriano-Agueda L, Matito E.
europepmc   +1 more source

All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes.

Org Chem Front
Buendía M, Stasyuk AJ, Filippone S, Solà M, Martín N.   +4 more
europepmc   +1 more source

Information-Theoretic Analysis of Selected Water Force Fields: From Molecular Clusters to Bulk Properties. [PDF]

Entropy (Basel)
Esquivel RO, Vázquez-Hernández H, de La Luz AP.   +2 more
europepmc   +1 more source

Luminescent down-shifting layers based on an isoquinoline-Eu(iii) complex for enhanced efficiency of c-Si solar cells under extreme UV radiation conditions. [PDF]

RSC Adv
Espinoza D, Nelson R, Vargas F, Mestra A, Sánchez-Muñoz L, Alemany P, Olivares D, Conde L, Llanos J.   +8 more
europepmc   +1 more source