Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects

2013 ◽  
pp. 213-230 ◽  
Author(s):  
Birgitta Schirmer ◽  
Stefan Grimme
Keyword(s):  
Quantum Chemistry ◽  
Small Molecules ◽  
Methodological Aspects

scholarly journals Site-Level Bioactivity of Small-Molecules from Deep-Learned Representations of Quantum Chemistry

2020 ◽  
Vol 124 (44) ◽  
pp. 9194-9202 ◽  
Author(s):  
Kathryn Sarullo ◽  
Matthew K. Matlock ◽  
S. Joshua Swamidass
Keyword(s):  
Quantum Chemistry ◽  
Small Molecules

scholarly journals Effects of quantum chemistry models for bound electrons on positron annihilation spectra for atoms and small molecules

2012 ◽  
Vol 14 (8) ◽  
pp. 085022 ◽  
Author(s):  
Feng Wang ◽  
Xiaoguang Ma ◽  
Lalitha Selvam ◽  
Gleb Gribakin ◽  
Clifford M Surko
Keyword(s):  
Quantum Chemistry ◽  
Small Molecules ◽  
Positron Annihilation ◽  
Bound Electrons

The Nuclear Quadrupole Moments of the 20 First Elements: High-Precision Calculations on Atoms and Small Molecules

1992 ◽  
Vol 47 (1-2) ◽  
pp. 189-196 ◽  
Author(s):  
Pekka Pyykkö
Keyword(s):  
Numerical Methods ◽  
Quantum Chemistry ◽  
Small Molecules ◽  
High Precision ◽  
Quantum Chemical ◽  
Coulomb Scattering ◽  
Quadrupole Moments ◽  
Recent Advances ◽  
Nuclear Quadrupole ◽  
Nuclear Quadrupole Moments

AbstractThe available values of the nuclear quadrupole moments for the elements H - Ca are reviewed and related to recent advances in numerical methods in quantum chemistry. For Li the quantum chemical and nuclear Coulomb scattering values now agree. For Mg, also the muonic result agrees with them. For Na and Al, the new, accurate atomic values deviate from the earlier muonic values

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