An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect von Khan, Danish, Duarte, Leonardo J., Popelier, Paul L. A.

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Energetic Origins of Force Constants: Adding a New Dimension to the Hessian Matrix via Interacting Quantum Atoms von Duarte, Leonardo J., 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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Electronic Distribution of SN2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies von 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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Electronic Distribution of S N 2 IRC and TS Structures: Infrared Intensities of Imaginary Frequencies von Duarte, Leonardo J, Bruns, Roy E

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QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules von Duarte, Leonardo J, 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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Atomic Polarizations, Not Charges, Determine CH Out-of-Plane Bending Intensities of Benzene Molecules von 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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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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FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands von Duarte, Leonardo J., 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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Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions von Silva, Arnaldo F., Duarte, Leonardo J., Popelier, Paul L. A.

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Towards an atomistic understanding of polymorphism in molecular solids von la Vega, Arturo Sauza-de, Duarte, Leonardo J, Silva, Arnaldo F, Skelton, Jonathan M, Rocha-Rinza, Tomás, Popelier, Paul L. A

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QTAIM-Based Characteristic Group Infrared Intensities of Amino Acids and Their Transference to Peptides von Silva, Arnaldo F, Duarte, Leonardo J, Bruns, Roy E

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