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

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

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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

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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.

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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.

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Infrared intensities of $$(B_{6}C)^{2-}$$: a true challenge for DFT methods von Richter, Wagner E., Duarte, Leonardo J.

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Substituent effects on intramolecular Schmidt reactions: a theoretical study on the formation of bridged lactams von Kosteczka, Guilherme L, Soek, Rafael N, Richter, Wagner E, Campos, Renan B

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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.

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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

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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

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Infrared intensities of (B6C)2-: a true challenge for DFT methods von Richter, Wagner E., Duarte, Leonardo J.

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

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

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Characteristic infrared intensities of carbonyl stretching vibrations von Richter, Wagner E, Silva, Arnaldo F, Vidal, Luciano N, Bruns, Roy E

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Quantum chemical intensity determinations of overlapped gas phase infrared bands von Duarte, Leonardo J., Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E.

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FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results von Duarte, Leonardo J., Silva, Arnaldo F., Richter, Wagner E., Bruns, Roy E.

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Revisiting the negative dipole moment derivatives of HNgX molecules von Richter, Wagner E., Duarte, Leonardo J., da Silva, Arnaldo F., Bruns, Roy E.

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Quantum Theory of Atoms in Molecules Charge–Charge Transfer–Dipolar Polarization Classification of Infrared Intensities von Duarte, Leonardo J, Richter, Wagner E, Silva, Arnaldo F, Bruns, Roy E

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Revisiting the integrated infrared intensities and atomic polar tensors of the boron trihalides von Richter, Wagner E., Bruns, Roy E.

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Dynamic atomic contributions to infrared intensities of fundamental bands von Silva, Arnaldo F, Richter, Wagner E, Bassi, Adalberto B. M. S, Bruns, Roy E

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