Variation of the Distribution of Atmospheric n-Alkanes Emitted by Different Fuels’ Combustion von Caumo, Sofia, Bruns, Roy E., Vasconcellos, Pérola C.

Volltext

How Accessible Is Atomic Charge Information from Infrared Intensities? A QTAIM/CCFDF Interpretation von Silva, Arnaldo F, Richter, Wagner E, Meneses, Helen G. C, Faria, Sergio H. D. M, Bruns, Roy E

Volltext

Statistical design-principal component analysis optimization of a multiple response procedure using cloud point extraction and simultaneous determination of metals by ICP OES von Bezerra, Marcos A., Bruns, Roy E., Ferreira, Sergio L.C.

Volltext

Energetic Origins of Force Constants: Adding a New Dimension to the Hessian Matrix via Interacting Quantum Atoms von Duarte, Leonardo J., Bruns, Roy. E.

Volltext

Are “GAPT Charges” Really Just Charges? von Richter, Wagner E, Duarte, Leonardo J, Bruns, Roy E

Volltext

Electronic Distribution of SN2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies von Duarte, Leonardo J, Bruns, Roy E

Volltext

Characteristic Substituent Effect Model for the Infrared Intensities of the X 2 CY (X = H, F, Cl, Br; Y = O, S) Molecules von Duarte, Leonardo J, Richter, Wagner E, Bruns, Roy E

Volltext

Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules von Duarte, Leonardo J., Richter, Wagner E., Bruns, Roy E.

Volltext

Electronic Distribution of S N 2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies von Duarte, Leonardo J, Bruns, Roy E

Volltext

An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities von Haiduke, Roberto L. A, Bruns, Roy E

Volltext

QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules von Duarte, Leonardo J, Bruns, Roy E

Volltext

Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions von Richter, Wagner E., Duarte, Leonardo J., Bruns, Roy E.

Volltext

Atomic Polarizations, Not Charges, Determine CH Out-of-Plane Bending Intensities of Benzene Molecules von Duarte, Leonardo J, Bruns, Roy E

Volltext

Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges von Duarte, Leonardo J, Silva, Arnaldo F, Richter, Wagner E, Bruns, Roy E

Volltext

Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations von Richter, Wagner E., Duarte, Leonardo J., Bruns, Roy E.

Volltext

AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level von Richter, Wagner E, Duarte, Leonardo J, Vidal, Luciano N, Bruns, Roy E

Volltext

Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies von Duarte, Leonardo J, Richter, Wagner E, Bruns, Roy E, Popelier, Paul L. A

Volltext

FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands von Duarte, Leonardo J., Bruns, Roy E.

Volltext

The removal of Cu(II) and Co(II) from aqueous solutions using cross-linked chitosan—Evaluation by the factorial design methodology von Cestari, Antonio R., Vieira, Eunice F.S., de Oliveira, Iataanderson A., Bruns, Roy E.

Volltext

Atomic polarizations necessary for coherent infrared intensity modeling with theoretical calculations von Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E.

Volltext