Search Results - "Haiduke, Roberto L.A."

Structural and kinetic insights into the mechanism for ring opening metathesis polymerization of norbornene with [RuCl2(PPh3)2(piperidine)] as initiator complex by Fernandes, Ronaldo J., Silva, Tiago B., Lima-Neto, Benedito S., Haiduke, Roberto L.A.

“…The mechanism for ROMP of norbornene with an alternative in-situ generated Ru-carbene species was elucidated by the combination of theoretical and experimental…”
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Chemical kinetic properties of HNgF → HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions: An example of fortuitous cancelling of relevant relativistic effects by Santiago, Régis T., Haiduke, Roberto L.A.

“…•Four-component calculations are done for chemical kinetic properties.•Scalar and spin-orbit relativistic effects cancel for reactions with Xe and Rn.•Scalar…”
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Investigating the electronic excitations in Polyoxoniobates: (Nb6O19)8−, (Nb10O28)6− and (XNb12O40)Y with (X=As, P, Si, Ge) and (Y=15− and 16−) by Steffler, Fernando, Haiduke, Roberto L.A.

“…•The UV/vis spectra of Polyoxoniobates are simulated in aqueous solution.•The main bands are ascribed to charge transfer excitations.•The electronic charge…”
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Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters by Angelotti, Wagner F.D., Haiduke, Roberto L.A., da Silva, Albérico B.F.

“…[Display omitted] Electronic structure properties of 13-atom icosahedral alkali metal clusters (X13, X = Li, Na, K, Rb, and Cs) were investigated with the…”
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The nuclear electric quadrupole moment of hafnium from the molecular method by Haiduke, Roberto L.A.

“…[Display omitted] ► Nuclear quadrupole moments (NQMs) of hafnium are obtained from the molecular method. ► The molecular method is used by the first time for…”
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Determination of molecular properties for moscovium halides (McF and McCl) by Santiago, Régis T., Haiduke, Roberto L. A.

“…Advanced relativistic quantum chemistry calculations were used for the first time to provide accurate determinations of fundamental molecular properties for…”
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Accurate determination of the nuclear quadrupole moment of xenon from the molecular method by Canella, Guilherme A., Santiago, Régis T., Haiduke, Roberto L.A.

“…[Display omitted] •A new nuclear quadrupole moment value is determined for xenon.•Four-component calculations with the recently developed RPF-4Z sets are…”
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Relativistic effects on inversion barriers of pyramidal group 15 hydrides by Santiago, Régis T., Haiduke, Roberto L. A.

“…Quantum chemistry is an important tool for determining general molecular properties, although relativistic corrections are usually required for systems…”
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Methanol and glycolaldehyde production from formaldehyde in massive star-forming regions by Silva, Silvia G S, Vichietti, Rafael M, Haiduke, Roberto L A, Machado, Francisco B C, Spada, Rene F K

“…ABSTRACT Based on typical physical and chemical conditions expected in massive and dense hot cores during the protostar collapse, the formation of…”
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Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature by Nuñez-Reyes, Dianailys, Hickson, Kevin M, Loison, Jean-Christophe, Spada, Rene F. K, Vichietti, Rafael M, Machado, Francisco B. C, Haiduke, Roberto L. A

“…The rates of numerous activated reactions between neutral species increase at low temperatures through quantum mechanical tunneling of light hydrogen atoms…”
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Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules by Terrabuio, Luiz A, Teodoro, Tiago Q, Rachid, Marina G, Haiduke, Roberto L. A

“…First, exploratory calculations were performed to investigate the presence of non-nuclear maxima (NNMs) in ground-state electron densities of homonuclear…”
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Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules by Terrabuio, Luiz Alberto, Haiduke, Roberto L. A.

“…Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate…”
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A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives by K. Macedo, Gabriel, Haiduke, Roberto L. A

“…The substituent effect on the covalent character of C–H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the…”
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Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit by Vichietti, Rafael M, Machado, Francisco B. C, Haiduke, Roberto L. A

“…The forward and reverse H + CO ↔ HCO reactions are important for combustion chemistry and have been studied from a wide variety of theoretical and experimental…”
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The infrared fundamental intensities of some cyanopolyynes by Vichietti, Rafael M., Haiduke, Roberto L.A.

“…[Display omitted] ► Dipole moments from MP2/cc-pVTZ calculations are indicate for large cyanopolyynes. ► Infrared fundamental intensities are better predicted…”
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An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities by Haiduke, Roberto L. A, Bruns, Roy E

“…The molecular dipole moment and its derivatives are determined from atomic charges, atomic dipoles, and their fluxes obtained from AIM formalism and calculated…”
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A Proposal for the Mechanism of the CH + CO2 Reaction by Vichietti, Rafael M, Spada, Rene F. K, da Silva, Albérico B. F, Machado, Francisco B. C, Haiduke, Roberto L. A

“…Few experimental studies on the CH + CO2 global reaction propose H, CO, and HCO as major products. However, the reaction mechanisms behind this process have…”
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Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization by Celeste, Ricardo, Maringolo, Milena P., Comar, Moacyr, Viana, Rommel B., Guimarães, Amanda R., Haiduke, Roberto L. A., da Silva, Albérico B. F.

“…Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial…”
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An atomic charge study of highly ionic diatomic molecular systems by Nakazato, Daniel T. I., De Sá, Eduardo L., Haiduke, Roberto L. A.

“…Four atomic charge formalisms are compared using highly ionic diatomic molecules, such as LiF, NaF, KF, LiCl, NaCl, KCl, BF, AlF, GaF, BeO, and MgO. All…”
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The nuclear electric quadrupole moment of lutetium from the molecular method by Haiduke, Roberto L.A., da Silva, Albérico B.F., Visscher, Lucas

“…The nuclear quadrupole moments of lutetium were determined from calculated electric field gradients and experimental nuclear quadrupole coupling constants. The…”
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