Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene-TCNQ Donor-Acceptor Interface.

Autor: Chakravarty C; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States., Saller MAC; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States., Aksu H; Department of Physics, Faculty of Science at Canakkale Onsekiz Mart University, Çanakkale 17100, Turkey., Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Dec 24; Vol. 20 (24), pp. 10751-10758. Date of Electronic Publication: 2024 Dec 02.

Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent.

Autor: Chakravarty C; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States., Aksu H; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States.; Computational Physics Laboratory, Department of Physics, Pamukkale University, 20010 Denizli, Turkey., Martinez B JA; Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States., Ramos P; Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States., Pavanello M; Department of Chemistry, Rutgers University, Newark, New Jersey 07102, United States., Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2022 Jun 09; Vol. 13 (22), pp. 4849-4855. Date of Electronic Publication: 2022 May 26.

Electronic Spectra of C 60 Films Using Screened Range Separated Hybrid Functionals.

Autor: Chakravarty C; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States., Aksu H; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States., Maiti B; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States., Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242-0001, United States.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2021 Sep 09; Vol. 125 (35), pp. 7625-7632. Date of Electronic Publication: 2021 Aug 27.

The Immunomodulatory CEA Cell Adhesion Molecule 6 (CEACAM6/CD66c) Is a Protein Receptor for the Influenza a Virus.

Autor: Rahman SK; Virology Group, International Centre for Genetic Engineering & Biotechnology, New Delhi 110067, India.; Department of Infection Biology, London School of Hygiene & Tropical Medicine, Keppel Street, London WC1E 7HT, UK., Ansari MA; H. M. Bligh Cancer Research Laboratories, Department of Microbiology and Immunology, Chicago Medical School, Rosalind Franklin University of Medicine and Science, North Chicago, IL 60064, USA., Gaur P; Helmholtz Centre for Infection Research, 38124 Braunschweig, Germany., Ahmad I; Virology Group, International Centre for Genetic Engineering & Biotechnology, New Delhi 110067, India., Chakravarty C; Virology Group, International Centre for Genetic Engineering & Biotechnology, New Delhi 110067, India., Verma DK; Virology Group, International Centre for Genetic Engineering & Biotechnology, New Delhi 110067, India., Sharma A; School of Science, Monash University, Bandar Sunway 47500, Selangor DE, Malaysia., Chhibber S; Microbiology Department, Panjab University, Chandigarh 160014, India., Nehal N; Career Institute of Medical & Dental Sciences and Hospital, Lucknow 226020, India., Wirth D; Helmholtz Centre for Infection Research, 38124 Braunschweig, Germany., Lal SK; Virology Group, International Centre for Genetic Engineering & Biotechnology, New Delhi 110067, India.; School of Science, Monash University, Bandar Sunway 47500, Selangor DE, Malaysia.

Publikováno v: Viruses [Viruses] 2021 Apr 21; Vol. 13 (5). Date of Electronic Publication: 2021 Apr 21.

Calculations on vibrational predissociation of Ar–OH (A 2Σ+).

Autor: Chakravarty, C., Clary, D. C., Esposti, A. Degli, Werner, H.-J.

Publikováno v: Journal of Chemical Physics; 12/1/1991, Vol. 95 Issue 11, p8149, 17p