Results 121 to 130 of about 202,211 (159)

Interpreting Ring Currents from Hückel-Guided σ- and π-Electron Delocalization in Small Boron Rings. [PDF]

Molecules
Sacanamboy DS, García-Argote W, Pumachagua-Huertas R, Cárdenas C, Leyva-Parra L, Ruiz L, Tiznado W.   +6 more
europepmc   +1 more source

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

Sustained, Reversible, and Adaptive Non-Equilibrium Steady States of a Dissipative DNA-Based System. [PDF]

Angew Chem Int Ed Engl
Nicholas JD, Del Grosso E, deMello AJ, Puigmartí-Luis J, Ricci F, Sorrenti A.   +5 more
europepmc   +1 more source

Computational Study of a Copper-Catalyzed Synthesis of Fluoroalcohols from Alkylboranes and Ketones. [PDF]

J Org Chem
Gómez-Mudarra FA, Aullón G, Jover J.
europepmc   +1 more source

How Dispersion Interactions at the Excited State Can Tune Photochromism of Embedded Chromophores. [PDF]

J Am Chem Soc
Guido CA, Cupellini L, Mennucci B, Curutchet C.   +3 more
europepmc   +1 more source

MXgap: A MXene Learning Tool for Bandgap Prediction. [PDF]

ACS Catal
Ontiveros D, Vela S, Viñes F, Sousa C.
europepmc   +1 more source

Kinetic Monte Carlo Modeling of the Spontaneous Deposition of Platinum on <i>Au</i>(111) Surfaces. [PDF]

Entropy (Basel)
Gimenez MC, Oviedo OA, Leiva EPM.
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

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

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