AIM/NBO Analysis of the Geminal Coupling Constants in the Stabilization of A‐Type Dimeric Proanthocyanidin: Angular Dependence von Lobayan, Rosana M., Provasi, Patricio F., Pomilio, Alicia B.

Volltext

Biotransformation of 1-nitro-2-phenylethane ⟶ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis von dos Santos, Neidy S. S., Fonseca, Sávio, Almeida, Franco F., Belo, Ezequiel, Siqueira, Marcelo, dos Santos Niculau, Edenilson, Silva, Sebastião, Santos, Darlisson A., Provasi, Patricio F., Andrade-Filho, Tarciso, Gester, Rodrigo, Cunha, Antonio R.

Volltext

Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis von Fonseca, Sàvio, dos Santos, Neidy S. S., Georg, Herbert C., Fonseca, Tertius L., Provasi, Patricio F., Coutinho, Kaline, Canuto, Sylvio, da Cunha, Antônio R., Gester, Rodrigo

Volltext

The Dalton quantum chemistry program system von Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Høyvik, Ida-Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa, Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sałek, Pawel, Samson, Claire C. M., de Merás, Alfredo Sánchez, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans

Volltext

Theoretical Study of the 1:1 and 2:1 (Homo- and Heterochiral) Complexes of XOOX′ (X, X′ = H, CH3) with Lithium Cation von Alkorta, Ibon, Elguero, José, F. Provasi, Patricio, B. Ferraro, Marta

Volltext

NMR spin–spin coupling constants in hydrogen‐bonded glycine clusters von Chaudhuri, Puspitapallab, Canuto, Sylvio, Provasi, Patricio F.

Volltext

NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method von Gester, Rodrigo M, Georg, Herbert C, Canuto, Sylvio, Caputo, M. Cristina, Provasi, Patricio F

Volltext

The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment von Provasi, Patricio F., Modesto-Costa, Lucas, Sampaio, Felipe, Silva, Tércio, da Cunha, Antônio R., Andrade-Filho, Tarciso, Gester, Rodrigo

Volltext

Physical achirality in geometrically chiral rotamers of hydrazine and boranylborane molecules von Pagola, Gabriel I., Ferraro, Marta B., Provasi, Patricio F., Pelloni, Stefano, Lazzeretti, Paolo

Volltext

Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis von Fonseca, Sávio, dos Santos, Neidy S. S., Torres, Alberto, Siqueira, Marcelo, da Cunha, Antônio, Manzoni, Vinícius, Provasi, Patricio F., Gester, Rodrigo, Canuto, Sylvio

Volltext

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl von Provasi, Patricio F., Sauer, Stephan P. A.

Volltext

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies von Haase, Pi A. B., Faber, Rasmus, Provasi, Patricio F., Sauer, Stephan P. A.

Volltext

The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules von Fonseca, Sávio, Santos, Neidy S. S., Cunha, Antonio R., Canuto, Sylvio, Provasi, Patricio F., Andrade‐Filho, Tarciso, Gester, Rodrigo

Volltext

A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives von Galeano Carrano, Ramiro S., Provasi, Patricio F., Ferraro, Marta B., Alkorta, Ibon, Elguero, José, Sauer, Stephan P. A.

Volltext

Exploring the molecular solvatochromism, stability, reactivity, and non-linear optical response of resveratrol von Lima, Igo T., Gomes, Ramon F. C., Paura, Edson N. C., Provasi, Patricio F., Gester, Rodrigo, Rodrigues da Cunha, Antonio

Volltext

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants von Schnack‐Petersen, Anna Kristina, Haase, Pi A. B., Faber, Rasmus, Provasi, Patricio F., Sauer, Stephan P. A.

Volltext

Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules von Zarycz, Natalia, Provasi, Patricio F., Pagola, Gabriel I., Ferraro, Marta B., Pelloni, Stefano, Lazzeretti, Paolo

Volltext

The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water von Caputo, María C., Provasi, Patricio F., Sauer, Stephan P. A.

Volltext

Theoretical analysis of the influence of C–H⋯O bonds on the NMR constants of uracil in DMSO von Gester, Rodrigo, Carrano, Ramiro S. Galeano, Provasi, Patricio F., Bistafa, Carlos, Canuto, Sylvio

Volltext

Monte Carlo–Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water von Caputo, María Cristina, Provasi, Patricio F, Benitez, Lucía, Georg, Herbert C, Canuto, Sylvio, Coutinho, Kaline

Volltext