Results 231 to 240 of about 23,462 (281)

Safe-by-redesign guidance for toxic industrial chemicals using explainable artificial intelligence: Introducing the DETOX-QSAR model. [PDF]

Sci Rep
Çeli̇k FK, Doğan S.
europepmc   +1 more source

Multifunctional, Biocompatible Hybrid Surface Coatings Combining Antibacterial, Hydrophobic and Fluorescent Applications. [PDF]

Polymers (Basel)
Asan G, Arslan O.
europepmc   +1 more source

Engineering hierarchical porosity in MOFs for host-guest chemistry with large organometallic complexes.

J Mater Chem A Mater
Blaschke J, Asghar M, Huang Z, Nagaraju Myakala S, Naghdi S, Schachinger T, Kählig H, Lanaridi O, Limbeck A, Durand J, Serp P, Libisch F, Apaydin DH, Eder D.   +13 more
europepmc   +1 more source

A modified embedded atom method interatomic potential for silicon

Calphad, 2007
A semi-empirical interatomic potential for silicon has been developed, based on the modified embedded atom method formalism. This potential describes elastic, structural, point defect, surface, thermal (except melting point), and cluster properties as satisfactorily as any other empirical potential ever developed.
Byeong-Joo Lee
exaly   +5 more sources

A modified embedded atom method interatomic potential for carbon

Calphad, 2005
A semi-empirical interatomic potential for carbon has been developed, based on the modified embedded atom method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential. Combined with the Lennard-Jones potential,
Lee, BJ, Lee, JW
exaly   +5 more sources

A modified embedded-atom method interatomic potential for indium

Calphad, 2008
A semi-empirical interatomic potential for indium has been developed based on the MEAM (modified embedded-atom method) formalism. The potential describes various fundamental physical properties (cohesive energy, lattice parameters, elastic constants, structural energy differences, surface energy and relaxation, vacancy formation and diffusion energy ...
Do, EC, Shin, YH, Lee, BJ
exaly   +5 more sources

A modified embedded-atom method interatomic potential for Germanium

Calphad, 2008
A semi-empirical interatomic potential for germanium has been developed based on the modified embedded-atom method (MEAM) formalism. The new potential describes various fundamental physical properties of germanium: elastic, structural, point defect, surface, thermal properties (except melting point), etc., in better agreement with experimental data or ...
Kim, EH, Shin, YH, Lee, BJ
exaly   +5 more sources

Modified embedded-atom method calculation for the Ni–W system

Journal of Materials Research, 2003
A semi-empirical interatomic potential of the Ni–W system was developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni4W available in the literature. The MEAM potential was used to predict phase stabilities, lattice
Shim, JH, Park, SI, Cho, YW, Lee, BJ
openaire   +3 more sources