Results 131 to 140 of about 6,329 (206)

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

Full Symmetry-Breaking of Electronic and Nuclear Dynamics for Low-Attosecond Resolution of Electronic Chirality. [PDF]

ACS Omega
Xu T, Kong J, Zhou T, Wang Y, Tu J, Azizi A, Kirk SR, Jenkins S.   +7 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

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

Halogen Bonds or Not? Reassessing Noncovalent Interactions in Crystals of Periodate Anion from the Cambridge Structural Database. [PDF]

Molecules
Varadwaj A, Varadwaj PR, Marques HM, Grabowski I, Yamashita K, Husain MM.   +5 more
europepmc   +1 more source

SolvateIt: A Tool for Solvating Molecules. A Case Study of Phloroglucinol in Solution. [PDF]

J Comput Chem
Hernández-Urquieta Y, Moreno-Ceballos A, Castro ME, Melendez FJ.   +3 more
europepmc   +1 more source

Bonding topology and electronic characterization of mechanochemically synthesized CsCuBr₃ as a lead-free p-type semiconductor. [PDF]

RSC Adv
Saavedra F, Garrido P, Mestra A, Vega-Pallauta MA, Gallardo K, Castillo R.   +5 more
europepmc   +1 more source

Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors. [PDF]

Sci Rep
Ibrahim A, Elhaes H, Ibrahim MA.
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

Interplay between Inter- and Intramolecular Halogen-/Chalcogen-Bonding in Two-Molecule Aggregates Featuring Te^II···I Secondary-Bonding Interactions and in Their Congeners. [PDF]

J Phys Chem A
Gomila RM, Frontera A, Tiekink ERT.
europepmc   +1 more source