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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_824
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5275268520; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-0_971
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5260635291; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_0882
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5332694692; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_235
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5319237131; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_0_353
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5253241839; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_85
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5177515696; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-1_56
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5189601150; Eh
13-Aug-2025
/dft_calculations/gibbs_free_energy single_bipyridine
Bro-Jørgensen, William
-
Geometry optimization Minimum
DFT
def2-TZVPPD
-495.3556952301; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/strong_field moved_-0_382
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5415693782; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-0_0882
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5360872742; Eh
Results 321-330 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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