Frank De Proft - researchr alias

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Viewing Publication 1 - 7 from 7

2023

External fields in conceptual density functional theoryPaul Geerlings, Frank De Proft. jcc, 44(3):442-455, January 2023. [doi]

2019

Acceleration of Inverse Molecular Design by Using Predictive TechniquesJos L. Teunissen, Frank De Proft, Freija De Vleeschouwer. jcisd, 59(6):2587-2599, 2019. [doi]

2018

Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysisFreija De Vleeschouwer, Mats Denayer, Balázs Pintér, Paul Geerlings, Frank De Proft. jcc, 39(10):557-572, 2018. [doi]

2016

ax contacts: A combined computational analysis in monosubstituted cyclohexanesCarlos Silva López, Olalla Nieto Faza, Frank De Proft, Antonios Kolocouris. jcc, 37(30):2647-2658, 2016. [doi]

2015

Convergence of Atomic Charges with the Size of the Enzymatic EnvironmentDanny E. P. Vanpoucke, Julianna Oláh, Frank De Proft, Veronique Van Speybroeck, Goedele Roos. jcisd, 55(3):564-571, 2015. [doi]

2003

Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group propertiesFrank De Proft, Ricardo Vivas-Reyes, Anik Peeters, Christian Van Alsenoy, Paul Geerlings. jcc, 24(4):463-470, 2003. [doi]

2002

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron densityFrank De Proft, Christian Van Alsenoy, Anik Peeters, Wilfried Langenaeker, Paul Geerlings. jcc, 23(12):1198-1209, 2002. [doi]

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