Results 21 to 30 of about 37,048 (119)

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

Lennard-Jones Parameter Fitting for Gold/Water Interaction Based on Structural Analysis: A QM, MM, and QM/MM Study. [PDF]

Nanomaterials (Basel)
I Blazquez PB, Pedron FN, Torres AA, de Moraes EE, Cole I, Martins EF.   +5 more
europepmc   +1 more source

The Electronically Confined Space Analogy Elucidates How Second-Row Triatomic 18-Valence-Electron Molecules Shape Life and Light. [PDF]

ChemistryOpen
Poater J, Viñas C, Teixidor F.
europepmc   +1 more source

Quantum mechanics in drug design: Progress, challenges, and future frontiers. [PDF]

Commun Integr Biol
Niazi SK.
europepmc   +1 more source

DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex. [PDF]

Sci Rep
Hadigheh Rezvan V, Barani Pour S, Dabbagh Hosseini Pour M, Jahanbin Sardroodi J.   +3 more
europepmc   +1 more source

Periodic Hirshfeld Atom Refinement. [PDF]

J Phys Chem Lett
Chu K, Jayatilaka D, Malaspina LA, Genoni A, Cametti G, Mebs S, Lentz D, Bürgi HB, Churakov SV, Grabowsky S.   +9 more
europepmc   +1 more source

Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach. [PDF]

Entropy (Basel)
Xu M, Zhao Y, Li H, Ayers PW, Liu D, Wang Q, Zhao D.   +6 more
europepmc   +1 more source

Unraveling Charge and Energy Transfer in a Singlet Fission Donor-Acceptor Complex: An <i>Ab Initio</i> Quantum Dynamical Study. [PDF]

J Chem Theory Comput
Thalmann KS, Coto PB, Thoss M.
europepmc   +1 more source

A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry. [PDF]

Chem Sci
Just GH, Lefebvre C, Rajamani A, Khartabil H, Pilmé J, Éric Hénon.   +5 more
europepmc   +1 more source

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory. [PDF]

J Comput Chem
Mortera-Carbonell AJ, Hernández-Trujillo J, Francisco E, Pendás AM.   +3 more
europepmc   +1 more source