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Chemistry

D-Index
53
Citations
10019
World Ranking
13080
National Ranking
163

Overview

C. Van Alsenoy is affiliated with the University of Antwerp in Belgium and has contributed to the fields of Materials Science and Chemistry, with a focus on Materials Chemistry, Organic Chemistry, Electronic, Optical and Magnetic Materials, Physical and Theoretical Chemistry, and Atomic and Molecular Physics, and Optics. Their work spans multiple specialized topics including Nonlinear Optical Materials Research, Photochemistry and Electron Transfer Studies, Free Radicals and Antioxidants, Advanced Chemical Physics Studies, Synthesis and Biological Activity, Crystallography and Molecular Interactions, and Crystallization and Solubility Studies.

The scientist has published research in various venues, including:

  • Molecules
  • Journal of Molecular Modeling
  • Journal of Molecular Liquids
  • Journal of Chemical Theory and Computation
  • Journal of Molecular Structure

Their recent papers include:

  • "An Overview of Self-Consistent Field Calculations Within Finite Basis Sets," 2020, published in Molecules
  • "DFT and molecular docking studies of self-assembly of sulfone analogues and graphene," 2020, Journal of Molecular Modeling
  • "Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents," 2022, Journal of Molecular Liquids
  • "Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules," 2023, Journal of Chemical Theory and Computation
  • "Structural (SC-XRD), spectroscopic, DFT, MD investigations and molecular docking studies of a hydrazone derivative," 2020, Chemical Data Collections

Frequent co-authors collaborating with C. Van Alsenoy include:

  • Y. Sheena Mary
  • Frank Blockhuys
  • Y. Shyma Mary
  • Vivek Chandramohan
  • Jamelah S. Al-Otaibi

Best Publications

  • Critical analysis and extension of the Hirshfeld atoms in molecules

    Patrick Bultinck;Christian Van Alsenoy;Paul W. Ayers;Ramon Carbó-Dorca

  • Ab initio calculations on large molecules: The multiplicative integral approximation

    C. Van Alsenoy

  • Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

    F. De Proft;C. Van Alsenoy;A. Peeters;W. Langenaeker

  • Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/(-) electrospray ionization mass spectrometry

    Yadian Gómez-González;Jason D. Surratt;Filip Cuyckens;Rafal Szmigielski

  • Pentagon adjacency as a determinant of fullerene stability

    E Albertazzi;C Domene;P W. Fowler;T Heine

  • Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors

    Julianna Oláh;C. Van Alsenoy;A. B. Sannigrahi

  • Critical thoughts on computing atom condensed Fukui functions.

    Patrick Bultinck;Stijn Fias;Christian Van Alsenoy;Paul W. Ayers

  • Terpenylic Acid and Related Compounds from the Oxidation of α-Pinene: Implications for New Particle Formation and Growth above Forests

    Magda Claeys;Yoshiteru Iinuma;Rafal Szmigielski;Jason D. Surratt

  • Systematic study of the parameters determining stockholder charges

    B. Rousseau;A. Peeters;C. Van Alsenoy

  • Ab initio studies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptide N‐acetyl‐N′‐methyl glycyl amide and the significance of local geometries for peptide structures

    Lothar Schäfer;C. Van Alsenoy;J. N. Scarsdale

  • Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

    Unknown

  • Vibrational spectroscopic (FT-IR, FT-Raman, ^{1}H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole

    J.B. Bhagyasree;Hema Tresa Varghese;C. Yohannan Panicker;Jadu Samuel

  • Conformational transitions and geometry differences between low‐energy conformers of N‐acetyl‐N′‐methyl alanineamide: An ab initio study at the 4‐21G level with gradient relaxed geometries

    Lothar Schäfer;V. J. Klimkowski;Frank A. Momany;H. Chuman

  • Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

    Renjith Thomas;Y. Sheena Mary;K.S. Resmi;B. Narayana

  • Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

    Y. Sheena Mary;C. Yohannan Panicker;M. Sapnakumari;B. Narayana

  • Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound

    Veena S. Kumar;Y. Sheena Mary;Kiran Pradhan;Dhiraj Brahman

  • FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole

    Y. Sheena Mary;K. Raju;Ilkay Yildiz;Ozlem Temiz-Arpaci

  • Ab initio studies of structural features not easily amenable to experiment: Part 31. Conformational analysis and molecular structures of ethylene glycol

    C. Van Alsenoy;L. Van Den Enden;Lothar Schäfer

  • DFT study of polarizabilities and dipole moments of water clusters

    M. Yang;Patrick Senet;C. Van Alsenoy

  • Two neoteric pyrazole compounds as potential anti-cancer agents: Synthesis, electronic structure, physico-chemical properties and docking analysis

    Renjith Thomas;Y. Sheena Mary;K.S. Resmi;B. Narayana

  • A Hirshfeld partitioning of polarizabilities of water clusters

    A. Krishtal;P. Senet;M. Yang;M. Yang;C. Van Alsenoy

Frequent Co-Authors

Y. Sheena Mary
Y. Sheena Mary Fatima Mata National College
C. Yohannan Panicker
C. Yohannan Panicker TKM College of Engineering
Lothar Schäfer
Lothar Schäfer University of Arkansas at Fayetteville
Paul Geerlings
Paul Geerlings Vrije Universiteit Brussel
Renjith Thomas
Renjith Thomas St. Berchmans College
Alaa A.-M. Abdel-Aziz
Alaa A.-M. Abdel-Aziz King Saud University
Hoong-Kun Fun
Hoong-Kun Fun Universiti Sains Malaysia
Josef Jampilek
Josef Jampilek University of Silesia
Angel Rubio
Angel Rubio Max Planck Institute for the Structure and Dynamics of Matter
J. A. Alonso
J. A. Alonso University of Valladolid

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