Results 111 to 120 of about 11,852,044 (174)

A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum-Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBr₃-Functionalyzed Nitro-2-Isoxazolines Obtained via (3 + 2) Cycloaddition of (<i>E</i>)-3,3,3-Tribromo-1-Nitroprop-1-ene. [PDF]

Molecules
Zawadzińska-Wrochniak K, Kula K, Ríos-Gutiérrez M, Gostyński B, Krawczyk T, Jasiński R.   +5 more
europepmc   +1 more source

Fluorine-engineered thienyl-fused non-fullerene acceptors based on as-indacene for high-performance organic solar cells: a DFT study. [PDF]

RSC Adv
Kumar S, Singh A, Mishra M, Yadav A.
europepmc   +1 more source

Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes. [PDF]

Sci Rep
Edward EI, Chukwudubem CI, Edim MM, Runde M, Charlie DE, Bassey F.   +5 more
europepmc   +1 more source

Impact of combined acidic and oxidative stress on guanine DNA damage. [PDF]

Sci Rep
Ali IG, Khaled NA, Elhaes H, Ibrahim MA.
europepmc   +1 more source

Exactly Factorized Molecular Kohn-Sham Density Functional Theory. [PDF]

J Comput Chem
Dupuy L, Lasorne B, Fromager E.
europepmc   +1 more source

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane-Based Switches, Shuttles, and Tristable Devices in Solution. [PDF]

ChemistryOpen
Zazza C.
europepmc   +1 more source

Molecular Aromaticity from a Magnetic Perspective. [PDF]

J Phys Chem Lett
Sundholm D, Wang Q.
europepmc   +1 more source

Advancing dye sensitized solar cell efficiency and computational insights into porphyrin based dyes. [PDF]

Sci Rep
Khamis N, Elmarassi YR, Hasanein AA, Fetouh HA.   +3 more
europepmc   +1 more source

An Analytic Nuclear Energy Gradient for Multicomponent CCSD. [PDF]

J Chem Theory Comput
Tucker GB, Brorsen KR.
europepmc   +1 more source