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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/no_field moved_-1_26
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5207334110; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_0_5
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5156130885; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/strong_field moved_-0_0882
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5445446371; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/strong_field moved_-0_824
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5362122771; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/strong_field moved_-0_235
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5432646342; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_0_206
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5340813647; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/weak_field moved_-1_41
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5227027831; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_-0_676
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5263629675; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_0_0588
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5334223860; Eh
13-Aug-2025
/dft_calculations/electrostatic_field/no_field moved_0_353
Bro-Jørgensen, William
-
Single point
DFT
def2-SVP
-989.5253241839; Eh
Results 71-80 of 316 (Search time: 0.001 seconds).
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Author
228
Bro-Jørgensen, William
35
Leitherer, Susanne
34
Ahmed, Raka
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
144
GGAPBE
58
DFT
43
RPBEPBE
11
RwB97XD
10
RPBE1PBE
10
UPBE1PBE
4
RM052X
2
RHF
1
RDSDPBEP86-FC
1
RrevTPSSrevTPSS
.
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