Results 81 to 90 of about 152,467 (165)

First-principles simulation of spin diffusion in static solids using dynamic mean-field theory. [PDF]

Sci Adv
Gräßer T, Uhrig GS, Ernst M.
europepmc   +1 more source

Combined DFT Protocol for the Calculation of One-Bond ³¹P-³¹P Indirect Nuclear Spin-Spin Couplings. [PDF]

Molecules
Kondrashova SA, Latypov SK.
europepmc   +1 more source

100 years of the theory of the gene : Thomas Hunt Morgan's gene theory and the rise of modern genetics. [PDF]

EMBO Rep
Liu Y.
europepmc   +1 more source

The Newton-X platform for mixed quantum-classical dynamics.

Phys Chem Chem Phys
Barbatti M, Mattos RS, Demoulin B, de O Bispo M, Bondanza M, Brady M, Crespo-Otero R, de Miranda EGF, Dral PO, Granucci G, Hehn A, Hernández FJ, Iuzzolino G, Kar R, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Mukhopadhyay A, Perrella F, Persico M, Pinheiro M, Pittner J, Plasser F, Rega N, Sangiogo-Gil E, Thorat T, Toldo JM, Tomaz AA, Varella MTDN, Vasquez L.   +30 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

Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model. [PDF]

J Chem Theory Comput
Mazza F, Trinari M, Sepali C, Cappelli C.   +3 more
europepmc   +1 more source

Nuclear Spin-Spin Coupling Density Functions: Through-Bond and Through-Space Interactions. [PDF]

J Phys Chem A
Lazzeretti P, Summa FF, Monaco G, Zanasi R.   +3 more
europepmc   +1 more source

Rotational Characterization of Four-Ring Polycyclic Aromatic Hydrocarbons: Toward the Detection of Fluoranthene and Cyanofluoranthene in Space. [PDF]

J Phys Chem Lett
Villar-Castro D, Cabezas C, Steber AL, Morán JR, de la Fuente S, Hussain FS, Pérez D, Lesarri A, Cernicharo J, Pérez C, Peña I.   +10 more
europepmc   +1 more source

Ultrafast decoherence in solid-state high-harmonic generation induced by nuclear-electronic entanglement. [PDF]

Sci Adv
Hu S, Chen Q, Zhao R, Xu Q, Gu Q, Wang E, Meng S.   +6 more
europepmc   +1 more source

(Nuclear theory)

, 1989
openaire   +2 more sources