Results 271 to 280 of about 2,313,045 (347)

π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom

Angewandte Chemie, EarlyView.
Density functional theory (DFT)‐based evidence for a strong positive mesomeric effect (+M‐effect) of the sulfoximidoyl group at N is presented. Our findings contrast with common characterizations of the sulfoximidoyl group as an exclusively electron‐withdrawing moiety.
Benjamin J. Statham, Florian F. Mulks, Carsten Bolm   +2 more
wiley   +1 more source

Structural Implications of H233L and H398P Mutations in Phospholipase Cζ: A Full-Atom Molecular Dynamics Study on Infertility-Associated Dysfunctions. [PDF]

Int J Mol Sci
Hinostroza F, Albornoz-Muñoz S, Vergara S, Urra G, Araya-Durán I, Fissore RA, González-Nilo FD, Bustos D, Carvacho I.   +8 more
europepmc   +1 more source

Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer. [PDF]

J Chem Theory Comput
Liang Q, Yang J.
europepmc   +1 more source

Transferability of Data Sets between Machine-Learned Interatomic Potential Algorithms. [PDF]

J Chem Theory Comput
Niblett SP, Kourtis P, Magdău IB, Grey CP, Csányi G.   +4 more
europepmc   +1 more source

Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups. [PDF]

Acta Crystallogr B Struct Sci Cryst Eng Mater
Sugden IJ, Bowskill DH, Tan BI, Zhang Y, Adjiman CS, Pantelides CC.   +5 more
europepmc   +1 more source

Organophotoredox-Catalyzed Stereoselective Synthesis of Bicyclo[3.2.0]heptanes via [2+2] Photocycloaddition. [PDF]

Molecules
Benettin T, Resta S, Forni A, Raimondi L, Puglisi A, Rossi S.   +5 more
europepmc   +1 more source

Understanding the Mechanism of Triplet-Triplet Energy Transfer in the Photocatalytic [2 + 2] Cycloaddition: Insights From Quantum Chemical Modeling. [PDF]

J Comput Chem
Lee E, Moon H, Park J, Baik MH.
europepmc   +1 more source

Water Soluble Thermoresponsive Single-Chain Cyclized/Knotted Polymers from Intramolecular Cyclization Dominated Homopolymerization of PEG Diacrylate. [PDF]

Macromol Rapid Commun
Li Z, Lyu J, Li Y, Song R, Zhao C, Johnson M, Mao T, Tai H, Wang W.   +8 more
europepmc   +1 more source

A global survey of intramolecular isopeptide bonds

Costa F, Riziotis I, Andreeva A, Kalwan D, de Jong J, Hinchliffe P, Parmeggiani F, Race PR, Burston SG, Bateman A, Barringer R.   +10 more
europepmc   +1 more source