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/vufind/Search/Results?lookfor=%22Ferro-Costas%2C+David%22&type=Person&sort=year
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PubPharm (36)
1
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation
enthalten in:
Journal of chemical information and modeling
| 2024
von
Ferro-Costas, D.
|
Sánchez-Murcia, P.
|
Fernández-Ramos, A.
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2
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
enthalten in:
The journal of physical chemistry. C, Nanomaterials and interfaces
| 2024
von
Le, T.
|
Ferro-Costas, D.
|
Fernández-Ramos, A.
| +1
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3
New computational tools for chemical kinetics: the Cathedral Package
enthalten in:
Theoretical chemistry accounts
| 2023
von
Ferro-Costas, D.
|
Fernández-Ramos, A.
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4
New computational tools for chemical kinetics: the Cathedral Package
enthalten in:
Theoretical chemistry accounts
| 2023
von
Ferro-Costas, D.
|
Fernández-Ramos, A.
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5
New computational tools for chemical kinetics: the Cathedral Package
enthalten in:
Theoretical chemistry accounts
| 2023
von
Ferro-Costas, D.
|
Fernández-Ramos, A.
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6
Correction to : TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
enthalten in:
Journal of cheminformatics
| 2022
von
Ferro-Costas, D.
|
Mosquera-Lois, I.
|
Fernandez-Ramos, A.
ErratumFor: J Cheminform. 2021 Dec 24;13(1):100. - PMID 34952644
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7
Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
enthalten in:
Journal of cheminformatics
| 2022
von
Ferro‑Costas, D.
|
Mosquera‑Lois, I.
|
Fernandez‑Ramos, A.
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8
Correction to: TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
enthalten in:
Journal of cheminformatics
| 2022
von
Ferro‑Costas, D.
|
Mosquera‑Lois, I.
|
Fernandez‑Ramos, A.
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9
Correction : An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers
enthalten in:
Physical chemistry chemical physics : PCCP
| 2022
von
Ferro-Costas, D.
|
Cordeiro, M.
|
Fernández-Ramos, A.
ErratumFor: Phys Chem Chem Phys. 2022 Feb 2;24(5):3043-3058. - PMID 35040450
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10
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules : application to butanol isomers
enthalten in:
Physical chemistry chemical physics : PCCP
| 2022
von
Ferro-Costas, D.
|
Cordeiro, M.
|
Fernández-Ramos, A.
ErratumIn: Phys Chem Chem Phys. 2022 Feb 16;24(7):4683. - PMID 35118488
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Physical chemistry chemical physics : PCCP
6
Journal of cheminformatics
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Journal of computational chemistry
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Thema
18
Journal Article
3
Amino acids
3
Chemical kinetics
3
Conformations
3
Flexible molecules
3
Molecular flexibility
3
Pilgrim
3
Preconditioned search
3
Q2DTor
3
Rate constant calculation
3
Search of conformers
3
Stochastic search
3
TorsiFlex
3
Torsions
3
Validation tests
2
Published Erratum
2
Research Support, Non-U.S. Gov't
2
carbonyl group
2
excited states
2
substituent effects
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Erscheinungszeitraum
16
2020-
20
2010-2019
Erscheinungsjahr(e)
Von:
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Sprache
32
Englisch
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