Christian Van Alsenoy - researchr alias

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Viewing Publication 1 - 9 from 9

2015

Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizabilityNicolás Otero, Christian Van Alsenoy, Claude Pouchan, Panaghiotis Karamanis. jcc, 36(24):1831-1843, 2015. [doi]

2014

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methodsKiamars Eskandari, Christian Van Alsenoy. jcc, 35(26):1883-1889, 2014. [doi]

2008

Conformational Analysis of TMC114, a Novel HIV-1 Protease InhibitorKanda Nivesanond, Anik Peeters, Dirk Lamoen, Christian Van Alsenoy. jcisd, 48(1):99-108, 2008. [doi]

2004

Solids modeled by ab initio crystal field methods, part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3, 4-carbonateJoris van Droogenbroeck, Ben Swerts, Lothar Schäfer, Christian Van Alsenoy. jcc, 25(16):2065-2072, 2004. [doi]

2003

Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum SimilarityPatrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy. jcisd, 43(4):1208-1217, 2003. [doi]

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]

1996

2, 5-Dimethoxy-1, 4-bis[2-(2, 4-dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X-ray diffractionGuang Wu, Sven Jacobs, Albert T. H. Lenstra, Christian Van Alsenoy, Herman J. Geise. jcc, 17(16):1820-1835, 1996. [doi]

Phenylene vinylene oligomers studied by theoretical methods: Joint analysis of computational and x-ray results of the configurational isomers of 1, 4-bis[2-(3, 4, 5-trimethoxyphenyl)ethenyl]benzeneGuang Wu, Sven Jacobs, M. G. Verbruggen, Albert T. H. Lenstra, Christian Van Alsenoy, Herman J. Geise, L. van Meervelt. jcc, 17(10):1245-1257, 1996. [doi]

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