Results 121 to 130 of about 6,329 (206)

Ionic, Directional, and Collective Interaction Regimes in Doped B12 Clusters: An IQA Perspective. [PDF]

Inorg Chem
Guevara-Vela JM, Martín Pendás Á, Rocha-Rinza T.   +2 more
europepmc   +1 more source

Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis. [PDF]

J Comput Chem
Baikété J, Tcheombe CG, Malloum A, Conradie J.   +3 more
europepmc   +1 more source

Nitrogen Fixation by MoSn₃ and MoSn₅ Clusters. [PDF]

ACS Omega
Salazar-Barrientos JI, Salazar-Barrientos TV, Cummings PT, Guevara-Vela JM, Rocha-Rinza T.   +4 more
europepmc   +1 more source

The Sulfonation of Acetone: Characterization of Acetonedisulfonic Acid and Its Salts. [PDF]

Chempluschem
Langwald J, Chrubasik J, Frontera A, Wickleder MS.   +3 more
europepmc   +1 more source

Molecular Dynamics and Electron Density Topology Reveal Ligand-Specific Interaction Patterns at the Dopamine D₂ Receptor. [PDF]

Int J Mol Sci
Padilla-Bernal G, Herrera-Zúñiga LD, Vargas R.   +2 more
europepmc   +1 more source

Interpreting Mass Spectrometry Data From Computational Chemistry: A Practical Guide to Reactivity and the Dissociation Mechanisms of 1,4-Naphthoquinone Derivatives. [PDF]

J Mass Spectrom
Vessecchi R, Bosco VC, Saraiva GR, Lourenço CD, da Silva Emery F, Lopes NP.   +5 more
europepmc   +1 more source

Relative stability of chlorthalidone (CTD) Forms I and II: integrated experimental and theoretical insights into the superior thermodynamic stability of CTD-I driven by intra- and intermolecular interactions. [PDF]

J Mol Model
Singaravel N, Da Silva Martins J, Murugesan P, Silva JDM, Santos LM, Doriguetto AC, Costa LT.   +6 more
europepmc   +1 more source

Counterion Structure Tunes Cetyltrimethylammonium Association in Water: Thermodynamics and Weak-Contact Networks. [PDF]

Langmuir
Brzeski J, Freza S, Wyrzykowski D.
europepmc   +1 more source

Chemical neighborhood exploration for substrate discovery in biocatalysis. [PDF]

Proc Natl Acad Sci U S A
Solovev YV, Kostin NN, Prokopenko YA, Masson P, Smirnov IV, Zhang H, Zheng W, Yaroshevich IA, Stepanov AV, Popov PA, Gabibov AG.   +10 more
europepmc   +1 more source

Comparative study of the structural and optoelectronic properties of covalently bonded T-graphene-like bilayer nanoflakes: an <i>ab initio</i> investigation. [PDF]

RSC Adv
Talha A, Mou MF, Rahman P, Al Roman A, Roy D, Ahmed MT.   +5 more
europepmc   +1 more source