| Nome |
# |
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Diabatization by localization in the framework of configuration interaction based on floating occupation molecular orbitals (FOMO-CI)., file e0d6c92d-9112-fcf8-e053-d805fe0aa794
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247
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An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces, file e0d6c92c-a21c-fcf8-e053-d805fe0aa794
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244
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Dynamics of Azobenzene Dimer Photoisomerization: Electronic and Steric Effects, file e0d6c92c-607a-fcf8-e053-d805fe0aa794
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230
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Decoding the molecular basis for the population mechanism of the triplet phototoxic precursors in UVA light-activated pyrimidine anticancer drugs, file e0d6c92c-9257-fcf8-e053-d805fe0aa794
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172
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Photochemistry. A modern theoretical perspective, file e0d6c92b-5cce-fcf8-e053-d805fe0aa794
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153
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Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions, file e0d6c92c-8047-fcf8-e053-d805fe0aa794
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153
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Manipulating azobenzene photoisomerization through strong light-molecule coupling, file e0d6c92b-42b6-fcf8-e053-d805fe0aa794
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134
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Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study, file e0d6c92c-c3a5-fcf8-e053-d805fe0aa794
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131
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Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals, file e0d6c92b-91eb-fcf8-e053-d805fe0aa794
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99
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Potential energy surfaces for the HBr+ + CO2 → Br + HOCO+ reaction in the HBr+ 2Π3/2 and 2Π1/2 spin-orbit states, file e0d6c92c-7e64-fcf8-e053-d805fe0aa794
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99
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Multiscale Models for Light-Driven Processes, file e0d6c931-0f83-fcf8-e053-d805fe0aa794
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89
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Surface hopping investigation of benzophenone excited state dynamics, file e0d6c92c-641e-fcf8-e053-d805fe0aa794
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83
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Strong Coupling with Light Enhances the Photoisomerization Quantum Yield of Azobenzene, file e0d6c92e-623c-fcf8-e053-d805fe0aa794
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81
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Dynamics of acetone photodissociation: a surface hopping study, file e0d6c92c-851b-fcf8-e053-d805fe0aa794
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79
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Testing new chromophores for singlet fission: A computational protocol applied to 2,3-diamino-1,4-benzoquinone, file e0d6c92b-5400-fcf8-e053-d805fe0aa794
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77
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Can Azobenzene Photoisomerize When Chemisorbed on a Gold Surface? An Analysis of Steric Effects Based on Nonadiabatic Dynamics Simulations, file e0d6c931-0d78-fcf8-e053-d805fe0aa794
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52
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null, file e0d6c92c-5878-fcf8-e053-d805fe0aa794
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51
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Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects, file e0d6c92c-780f-fcf8-e053-d805fe0aa794
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42
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null, file e0d6c92c-353a-fcf8-e053-d805fe0aa794
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38
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Theoretical study of the chemiluminescence of the Al + H2O reaction, file e0d6c92c-ac2f-fcf8-e053-d805fe0aa794
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37
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Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework, file e0d6c931-7639-fcf8-e053-d805fe0aa794
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36
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Energy Selection in Nonadiabatic Transitions, file e0d6c92c-98d2-fcf8-e053-d805fe0aa794
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29
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Sampling initial positions and momenta for nuclear trajectories from quantum mechanical distributions, file e0d6c931-d9c6-fcf8-e053-d805fe0aa794
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25
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The photo-orientation of azobenzene in viscous solutions, simulated by a stochastic model, file e0d6c92c-8e1d-fcf8-e053-d805fe0aa794
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20
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Testing new chromophores for singlet fission: A computational protocol applied to 2,3-diamino-1,4-benzoquinone, file e0d6c92c-b810-fcf8-e053-d805fe0aa794
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17
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Testing new chromophores for singlet fission: A computational protocol applied to 2,3-diamino-1,4-benzoquinone, file e0d6c92c-b811-fcf8-e053-d805fe0aa794
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10
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Excited state dynamics of some nonsteroidal anti-inflammatory drugs: A surface-hopping investigation, file e0d6c930-7f98-fcf8-e053-d805fe0aa794
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10
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Can Azobenzene Photoisomerize When Chemisorbed on a Gold Surface? An Analysis of Steric Effects Based on Nonadiabatic Dynamics Simulations, file e0d6c930-83be-fcf8-e053-d805fe0aa794
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9
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Singlet fission in covalent dimers of methylene-locked 1,3-diphenyl-isobenzofuran: semiclassical simulations of nonadiabatic dynamics, file e0d6c931-94d7-fcf8-e053-d805fe0aa794
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9
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Delocalization effects in singlet fission: Comparing models with two and three interacting molecules, file e0d6c92f-4593-fcf8-e053-d805fe0aa794
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8
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Unveiling the photophysics of thiourea from CASPT2/CASSCF potential energy surfaces and singlet/triplet excited state molecular dynamics simulations, file e0d6c930-bf7c-fcf8-e053-d805fe0aa794
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8
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Surface hopping investigation of benzophenone excited state dynamics, file e0d6c927-7012-fcf8-e053-d805fe0aa794
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7
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|
Decoding the molecular basis for the population mechanism of the triplet phototoxic precursors in UVA light-activated pyrimidine anticancer drugs, file e0d6c92c-8559-fcf8-e053-d805fe0aa794
|
7
|
|
Photoisomerization dynamics of spiropyran: A surface-hopping investigation, file e0d6c930-e427-fcf8-e053-d805fe0aa794
|
7
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|
Theoretical study of the chemiluminescence of the Al + H2O reaction, file e0d6c926-17a5-fcf8-e053-d805fe0aa794
|
6
|
|
Can Azobenzene Photoisomerize When Chemisorbed on a Gold Surface? An Analysis of Steric Effects Based on Nonadiabatic Dynamics Simulations, file e0d6c926-5db7-fcf8-e053-d805fe0aa794
|
5
|
|
Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework, file e0d6c931-763c-fcf8-e053-d805fe0aa794
|
5
|
|
Energy Selection in Nonadiabatic Transitions, file e0d6c92a-6871-fcf8-e053-d805fe0aa794
|
4
|
|
Dynamics of acetone photodissociation: a surface hopping study, file e0d6c926-446f-fcf8-e053-d805fe0aa794
|
3
|
|
The photo-orientation of azobenzene in viscous solutions, simulated by a stochastic model, file e0d6c927-6d07-fcf8-e053-d805fe0aa794
|
3
|
|
Dynamics of Azobenzene Dimer Photoisomerization: Electronic and Steric Effects, file e0d6c927-b8ae-fcf8-e053-d805fe0aa794
|
3
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Computational design of covalently bound dimers for singlet fission, file adf58c44-5795-41dd-9ba2-f12521da8b60
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2
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Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine, file e0d6c926-408c-fcf8-e053-d805fe0aa794
|
2
|
|
null, file e0d6c926-45a7-fcf8-e053-d805fe0aa794
|
2
|
|
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces, file e0d6c926-45a8-fcf8-e053-d805fe0aa794
|
2
|
|
Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects, file e0d6c928-565f-fcf8-e053-d805fe0aa794
|
2
|
|
Photochemistry. A modern theoretical perspective, file e0d6c92c-b595-fcf8-e053-d805fe0aa794
|
2
|
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Frenkel exciton photodynamics of self-assembled monolayers of azobiphenyls, file 2584033f-2bb6-4b3f-b454-4f74865e162d
|
1
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null, file 9244f18e-2d62-4c0d-bcab-948a352108bf
|
1
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Ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII, file b61c724f-a64d-41c8-b573-5f059e10daf1
|
1
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null, file e0d6c926-2dbc-fcf8-e053-d805fe0aa794
|
1
|
|
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics, file e0d6c926-46db-fcf8-e053-d805fe0aa794
|
1
|
|
null, file e0d6c926-4ae3-fcf8-e053-d805fe0aa794
|
1
|
|
null, file e0d6c92c-91b5-fcf8-e053-d805fe0aa794
|
1
|
|
Photochemistry in the strong coupling regime: A trajectory surface hopping scheme, file e0d6c92f-458f-fcf8-e053-d805fe0aa794
|
1
|
|
Diabatization by localization in the framework of configuration interaction based on floating occupation molecular orbitals (FOMO-CI)., file e0d6c930-afcd-fcf8-e053-d805fe0aa794
|
1
|
|
Ultrafast Excited-State Dynamics of Carotenoids and the Role of the SX State, file e177142b-0570-4280-833b-da3a39797a3e
|
1
|
| Totale |
2.544 |