Results 161 to 170 of about 6,048 (214)

Norfloxacin-NSAID Pharmaceutical Salts: Structure-Property Relationships for Enhanced Solubility and Stability. [PDF]

Cryst Growth Des
Belmont-Sánchez JC, Alarcón-Payer C, Frontera A, Acebedo-Martínez FJ, Verdugo-Escamilla C, Domínguez-Martín A, Choquesillo-Lazarte D.   +6 more
europepmc   +1 more source

Interplay of Semicoordination and π-Hole Bonding: The Case of Cocrystals of Group 10 (Ni, Pd, Pt) Dithiocarbonate Complexes with 1,4-Diiodotetrafluorobenzene. [PDF]

Int J Mol Sci
Stozharova MA, Suslonov VV, Gomila RM, Frontera A, Eliseeva AA.   +4 more
europepmc   +1 more source

Terahertz dynamics at the actinide frontier: linking low-frequency vibrations, electronic structure, and bonding in molecular uranium complexes. [PDF]

Chem Sci
Pittalis M, Shiels D, Stoll WB, Alvarez A, Kölbel J, Brennessel WW, Lewis R, Matson EM, Ruggiero MT.   +8 more
europepmc   +1 more source

Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity. [PDF]

Molecules
Alhuthali AMS, Amin KS, Elhaes H, Ibrahim MA.   +3 more
europepmc   +1 more source

Decoding Polyether-Cation Interactions: Computational Strategies for Agricultural Applications. [PDF]

Polymers (Basel)
Damante JVJ, da Silva EE, Alves FB, Fico BA, Parreira RLT, Molina EF, Orenha RP.   +6 more
europepmc   +1 more source

Highly regio- and <i>E</i>-stereoselective C[double bond, length as m-dash]C bond transposition catalyzed by tris(benzhydryl) sodium calciate. Proof of synergy: one metal is good, but two are better. [PDF]

Chem Sci
Koshelev IV, Selikhov AN, Cherkasov AV, Aysin RR, Trifonov AA.   +4 more
europepmc   +1 more source

Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F^- along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries. [PDF]

ACS Omega
Bahena-Méndez CE, Saint-Martin H, McCabe C, Guevara-Vela JM, Rocha-Rinza T.   +4 more
europepmc   +1 more source

A detailed DFT inspection on the trapping of aspirin from drinking water using B₁₂N₁₂ nanocage. [PDF]

Sci Rep
Khan H, Ali Q, Shah MH, Muhammad K, Shah A, AlAsmari AF, Alasmari F, Khan M.   +7 more
europepmc   +1 more source

On the Physical Nature of Halogen Bonds: A QTAIM Study

The Journal of Physical Chemistry A, 2013
In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH(-), Br(-)). To obtain insight into the physical nature of these bonds, we extensively used Bader's Quantum Theory of Atoms-in-Molecules (QTAIM).
Syzgantseva, Olga A., Tognetti, Vincent, Joubert, Laurent   +2 more
openaire   +4 more sources