Results 131 to 140 of about 6,048 (214)

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

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

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

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

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

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