Nature of hydride and halide encapsulation in Ag 8 cages: insights from the structure and interaction energy of [Ag 8 (X){S 2 P(O i Pr) 2 } 6 ] + (X = H - , F - , Cl - , Br - , I - ) from relativistic DFT calculations
Guajardo Maturana, Raul, Ortolan, Alexandre O, Rodríguez-Kessler, Peter L, Caramori, Giovanni F, Parreira, Renato L T, Muñoz-Castro, Alvaro
Published in Physical chemistry chemical physics : PCCP (22.12.2021)
Published in Physical chemistry chemical physics : PCCP (22.12.2021)
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Journal Article
How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computation
Ortolan, Alexandre O, Caramori, Giovanni F, Matthias Bickelhaupt, F, Parreira, Renato L T, Muñoz-Castro, Alvaro, Kar, Tapas
Published in Physical chemistry chemical physics : PCCP (20.09.2017)
Published in Physical chemistry chemical physics : PCCP (20.09.2017)
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Journal Article
Cucurbituril-Mediated Catalytic Hydrolysis: A Kinetic and Computational Study with Neutral and Cationic Dioxolanes in CB7
Scorsin, Leandro, Roehrs, Juliano A, Campedelli, Roberta R, Caramori, Giovanni F, Ortolan, Alexandre O, Parreira, Renato L. T, Fiedler, Haidi D, Acuña, Angel, García-Río, Luis, Nome, Faruk
Published in ACS catalysis (07.12.2018)
Published in ACS catalysis (07.12.2018)
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Journal Article
The usefulness of energy decomposition schemes to rationalize host-guest interactions
Caramori, Giovanni F, Østrøm, Ina, Ortolan, Alexandre O, Nagurniak, Glaucio R, Besen, Vitor M, Muñoz-Castro, Alvaro, Orenha, Renato P, Parreira, Renato L. T, Galembeck, Sérgio E
Published in Dalton transactions : an international journal of inorganic chemistry (22.12.2020)
Published in Dalton transactions : an international journal of inorganic chemistry (22.12.2020)
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Journal Article
The bonding situation in heteromultimetallic carbonyl complexes
Ortolan, Alexandre O, Caramori, Giovanni F, Parreira, Renato L. T, Orenha, Renato P, Muñoz-Castro, Alvaro, Frenking, Gernot
Published in Dalton transactions : an international journal of inorganic chemistry (08.12.2020)
Published in Dalton transactions : an international journal of inorganic chemistry (08.12.2020)
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Journal Article
Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach
Ortolan, Alexandre O, Østrøm, Ina, Caramori, Giovanni F, Parreira, Renato L. T, da Silva, Eder H, Bickelhaupt, F. Matthias
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.03.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.03.2018)
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Journal Article
Role of the cation formal charge in cation-π interaction. A survey involving the [2.2.2]paracyclophane host from relativistic DFT calculations
Ortolan, Alexandre O, Caramori, Giovanni F, Frenking, Gernot, Muñoz-Castro, Alvaro
Published in New journal of chemistry (01.01.2015)
Published in New journal of chemistry (01.01.2015)
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Journal Article
Understanding the interplay between π-π and cation-π interactions in [janusene-Ag] host-guest systems: a computational approach
Mucelini, Johnatan, Østrøm, Ina, Ortolan, Alexandre O, Andriani, Karla F, Caramori, Giovanni F, Parreira, Renato L. T, Laali, Kenneth K
Published in Dalton transactions : an international journal of inorganic chemistry (21.09.2019)
Published in Dalton transactions : an international journal of inorganic chemistry (21.09.2019)
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Journal Article
Helicenes as Molecular Tweezers in the Formation of Cation−π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations
Ortolan, Alexandre O., Caramori, Giovanni F., Parreira, Renato L. T., Muñoz‐Castro, Alvaro
Published in Chemphyschem (18.09.2018)
Published in Chemphyschem (18.09.2018)
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Journal Article
Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight
Coimbra, Daniel F, Ortolan, Alexandre O, Orenha, Renato P, da Silva, Vanessa B, Parreira, Renato L. T, Caramori, Giovanni F
Published in New journal of chemistry (07.04.2020)
Published in New journal of chemistry (07.04.2020)
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Journal Article
On the cation–π capabilities of small all sp2‐carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations
Ortolan, Alexandre O., Charistos, Nicholas D., Guajardo‐Maturana, Raul, Ulloa, Carolina Olea, Caramori, Giovanni F., Parreira, Renato L. T., Muñoz‐Castro, Alvaro
Published in International journal of quantum chemistry (15.02.2019)
Published in International journal of quantum chemistry (15.02.2019)
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Journal Article
Nature of hydride and halide encapsulation in Ag cages: insights from the structure and interaction energy of [Ag(X){SP(OPr)}] (X = H, F, Cl, Br, I) from relativistic DFT calculations
Guajardo Maturana, Raul, Ortolan, Alexandre O, Rodríguez-Kessler, Peter L, Caramori, Giovanni F, Parreira, Renato L. T, Muñoz-Castro, Alvaro
Published in Physical chemistry chemical physics : PCCP (22.12.2021)
Published in Physical chemistry chemical physics : PCCP (22.12.2021)
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Journal Article
The nature of the central halide encapsulation in bambusuril hosts (BU[6]). Structural and interaction energy insights in BU[6]·X− (X = Cl, Br, I) from relativistic DFT calculations
Ortolan, Alexandre O., Madureira, Leticia, Rodríguez-Kessler, Peter L., Maturana, Raul Guajardo, Olea Ulloa, Carolina, Caramori, Giovanni F., Parreira, Renato L.T., Muñoz-Castro, Alvaro
Published in Inorganica Chimica Acta (24.09.2023)
Published in Inorganica Chimica Acta (24.09.2023)
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Journal Article
Nature of hydride and halide encapsulation in Ag8 cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+ (X = H−, F−, Cl−, Br−, I−) from relativistic DFT calculations
Raul Guajardo Maturana, Ortolan, Alexandre O, Rodríguez-Kessler, Peter L, Caramori, Giovanni F, Parreira, Renato L T, Muñoz-Castro, Alvaro
Published in Physical chemistry chemical physics : PCCP (01.01.2022)
Published in Physical chemistry chemical physics : PCCP (01.01.2022)
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Journal Article
Metal-ligand bonding situation in ruthenophanes containing i,j-xylylene-linked bis(NHC)cyclophane ligands
Ortolan, Alexandre O., Caramori, Giovanni F., Garcia, Leone C., Parreira, Renato L.T., Bento, Mariana V.B.
Published in Journal of organometallic chemistry (15.02.2017)
Published in Journal of organometallic chemistry (15.02.2017)
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Journal Article
How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computationElectronic supplementary information (ESI) available: Equilibrium structures with selected calculated and experimental bond lengths. Optimized structures for all complexes. Atom numbering for host-guest complexes and polyatomic molecules. Selected bond lengths, bond angles and vibrational frequencies. Hirshfeld and Natural Population Analysis (NPA) charges. NCI plots. EDA analysis for X-ray structu
Ortolan, Alexandre O, Caramori, Giovanni F, Matthias Bickelhaupt, F, Parreira, Renato L. T, Muñoz-Castro, Alvaro, Kar, Tapas
Year of Publication 20.09.2017
Year of Publication 20.09.2017
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Journal Article