Results 81 to 90 of about 679,868 (186)

Investigating the Effects of Electron Correlation and Methylation on the <i>S</i>₁/<i>S</i>₀ Conical Intersection Seam of Fulvene. [PDF]

J Chem Theory Comput
Segarra-Martí J, Bearpark MJ.
europepmc   +1 more source

Fluxional Halogen Bonds Versus Interlayer Stacking - Theory Meets Experiment. [PDF]

Chemistry
Gao CY, Schmidt A, Wang R, Strohmann C, Englert U, Li SD.   +5 more
europepmc   +1 more source

Analyzing Spectral Similarities for Structural Identification Using a New Benchmark Database. [PDF]

J Phys Chem A
Rahimi R, Saban N, Bar I.
europepmc   +1 more source

Hidden in plain sight: commonly used copper N-heterocyclic carbene catalysts gain stabilization from anagostic Cu⋯H-C interactions. [PDF]

Chem Sci
Yan C, Chang T, Chen YS, Paterson AL, McElheny D, Mankad NP.   +5 more
europepmc   +1 more source

4-Fold Protonation of Tetracyanometalates in Superacids: Hydrogen and π-Hole Bonding in the Solid State. [PDF]

Inorg Chem
Streit TN, Sellin M, Rupf SM, Gomila RM, Frontera A, Malischewski M.   +5 more
europepmc   +1 more source

Simulation of bone fracture and cutting using the theory of critical distances

, 2008
This work was concerned with the prediction of bone fracture in situations where fracture was initiated in areas of stress concentration. Two conditions were studied: (i) fracture in bones and bone samples weakened by the introduction of holes, notches and cracks; (ii) fracture during indentation with a sharp metal blade as occurs during cutting of ...
openaire   +1 more source

Paraben adsorption on carbon-based 2D nanomaterials: molecular mechanisms and implications for environmental pollutant detection. [PDF]

RSC Adv
Umadevi D.
europepmc   +1 more source

Rational design of cisplatin and carboplatin complexes for enhanced anticancer efficacy based on DFT QTAIM and docking analyses. [PDF]

Sci Rep
Ghazwani M, Hani U.
europepmc   +1 more source

Design of 9H-fluoren-9-imine based organic superbases stabilized by proton-π interactions. [PDF]

Sci Rep
Saeidian H, Mirjafary Z.
europepmc   +1 more source

A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study. [PDF]

Materials (Basel)
Woliński P, Dresler E, Jasiński R.
europepmc   +1 more source