Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method

2020 ◽  
Vol 60 (6) ◽  
pp. 2924-2938
Author(s):  
Bishnu Thapa ◽  
Jon Erickson ◽  
Krishnan Raghavachari
Keyword(s):  
Three Dimensional ◽  
Quantum Mechanical ◽  
Mechanical Investigation ◽  
Activity Cliffs

Dynamics of dipole- and valence bound anions in iodide-adenine binary complexes: A time-resolved photoelectron imaging and quantum mechanical investigation

2015 ◽  
Vol 143 (10) ◽  
pp. 104308 ◽  
Author(s):  
Anne B. Stephansen ◽  
Sarah B. King ◽  
Yuki Yokoi ◽  
Yusuke Minoshima ◽  
Wei-Li Li ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Photoelectron Imaging ◽  
Time Resolved ◽  
Binary Complexes ◽  
Mechanical Investigation
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