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University of Copenhagen
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Gemma C. Solomon group
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-0_235
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5347579666; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-0_382
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5330150136; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/strong_field moved_0_5
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5238689475; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-1_26
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5236646045; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-1_71
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5212631525; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_382
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5301648265; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_41
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5197605302; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-2_0
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5172947573; Eh
13-Aug-2025
/md_trajectories/5e-8 run_1
Bro-Jørgensen, William
LAMMPS; 28 Mar 2023 - Development
Molecular Dynamics
-
-
-
13-Aug-2025
/dft_calculations/electrostatic_field/strong_field moved_-0_824
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5362122771; Eh
Results 301-310 of 340 (Search time: 0.002 seconds).
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Author
228
Bro-Jørgensen, William
57
Leitherer, Susanne
34
Ahmed, Raka
9
Rask, Laust
Subject
94
Molecular electronics
67
Molecular dynamics
50
molecular electronics
45
organic synthesis
45
single molecule
30
Thermal Transport
25
Landauer transmission
9
Machine learning
2
molecular dynamics
1
thermal transport
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Date issued
33
2024
39
2023
46
2021
Method
156
GGAPBE
65
DFT
43
RPBEPBE
11
RwB97XD
10
RPBE1PBE
10
UPBE1PBE
4
RM052X
3
RCAM-B3LYP
2
RHF
1
RDSDPBEP86-FC
.
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