Results 111 to 120 of about 1,338,720 (179)

N‑Heterocyclic Carbene-Ag(I)-Phosphine Complexes: Comprehensive Synthesis, Characterization, and Bonding Analysis via Density Functional Theory. [PDF]

ACS Omega
Neshat A, Yousefshahi MR, Cheraghi M, Eigner V, Dusek M.   +4 more
europepmc   +1 more source

Electrically and mechanically tunable Rashba splitting in SbSeI Janus layer: a density functional theory study. [PDF]

Sci Rep
Kumar A, Sudheer AE, Tejaswini G, Vallinayagam M, Zschornak M, Murali D, Kamal C.   +6 more
europepmc   +1 more source

Chemical and Region Equilibria with Heterogeneous Fluids Using Classical Density Functional Theory. [PDF]

J Phys Chem B
Pereira IPS, Segtovich ISV, Castier M, Pacheco HP, Tavares FW.   +4 more
europepmc   +1 more source

A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems. [PDF]

J Chem Theory Comput
Vogt JR, Schulz M, Souza Mattos R, Barbatti M, Persico M, Granucci G, Hutter J, Hehn A.   +7 more
europepmc   +1 more source

Density-Functional Theory for the Dicke Hamiltonian. [PDF]

J Stat Phys
Bakkestuen VH, Csirik MA, Laestadius A, Penz M.   +3 more
europepmc   +1 more source

Oxidation and Chlorination Reaction Characteristics: A Density Functional Theory Perspective toward the Fundamental Understanding of Etching of Ruthenium and Tantalum Surfaces. [PDF]

ACS Omega
Varadwaj PR, Imamura Y, Asahi R.
europepmc   +1 more source

A density functional theory study of tyrosine-proton mediated transport in Ag-filamentary nanodevices. [PDF]

Smart Mol
Berco D.
europepmc   +1 more source

A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications. [PDF]

Sci Rep
Tariq T, Yar M, Bayach I, Alsadun N.
europepmc   +1 more source

Reactivity of Curcumin: Theoretical Insight from a Systematic Density Functional Theory-Based Review. [PDF]

Int J Mol Sci
Molski M.
europepmc   +1 more source