Results 81 to 90 of about 2,411 (145)

Electronic structure engineering of PVA/ZnO/graphene oxide nanocomposites: a DFT study toward CO₂ and humidity detection. [PDF]

Sci Rep
Ibrahim A, El Aal MA, El-Zahed H, Mabied AF.   +3 more
europepmc   +1 more source

Predicting Activation Barriers With Ring and Bond Critical Points in the Kemp Elimination Reaction. [PDF]

Chemphyschem
Redmon H, Ly KH, Mulcahey J, Morgenstern A.   +3 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

Combining X‑ray Diffraction, Solid-State NMR, and Computational Chemistry for Structural Insights and Performance Evaluation of GIPAW/GIAO ¹³C Chemical-Shift Calculations for Lamivudine and Three Pharmaceutical Salts. [PDF]

ACS Omega
Dias-Silva JR, Ferreira VS, Martins FT, Lacerda Júnior V, de Souza PL, Marinho TMF, Queiroz Júnior LHK.   +6 more
europepmc   +1 more source

Expansion of the Metal-Involving Noncovalent Interaction Repertoire: The Case of Pd(II) and Pt(II) Triel Bonding. [PDF]

Chemphyschem
Gomila RM, Frontera A.
europepmc   +1 more source

From Exposed to Encapsulated: Structural Evolution and Enhanced Stability of Sn-Doped Gold Clusters, SnAu <b>_n</b> (<i>n</i> = 2-20), Revealed by DFT. [PDF]

ACS Omega
Zhu BC, Deng PJ, Bao L, Liu CJ.
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

Adsorption and sensing performance of graphenylene nanosheet toward chlorofluorocarbons; a theoretical study. [PDF]

RSC Adv
Ali F, Hussain R, Hussain J, Rani S, Yawer MA, Hussain A, Ali B, Ayub K.   +7 more
europepmc   +1 more source

Multiscale investigation of CO₂ capture in 1,2,4-triazolium-based ionic liquids and porous copolymers using density functional theory and molecular dynamics.

Phys Chem Chem Phys
Anila S, Yuan J, Lyubartsev AP.
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