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OpenAlex topic

Spectroscopy and Quantum Chemical Studies

This page lists works and academicians tagged with an OpenAlex topic. It is not a YÖKSİS primary or secondary field.

OpenAlex 1,282 works 27 author topics

Works

1,282 works

  1. Anisotropy of fluctuation dynamics of proteins with an elastic network model 2001
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 10% OpenAlex 98.3%

    No abstract yet.

  2. PSI4 1.4: Open-source software for high-throughput quantum chemistry 2020
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 1% OpenAlex 100.0%

    PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite…

  3. Gaussian Dynamics of Folded Proteins 1997
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 10% OpenAlex 92.6%

    Vibrational dynamics of folded proteins is studied using a Gaussian model in which the protein is viewed as a network, residues representing the junctions, and the connectivity being established by a single parameter harmonic potential. Application to seven proteins showed that the local packing density plays a major…

  4. FTIR spectroscopic characterization of protein structure in aqueous and non aqueous media 1999
    YÖKSİS SJR Q2 JCR Q3 OpenAlex 58.7%

    No abstract yet.

  5. Vibrational dynamics of folded proteins: Significance of slow and fast motions in relation to function and stability 1998
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 10% OpenAlex 90.7%

    A single-parameter harmonic Hamiltonian based on local packing density and contact topology is proposed for studying residue fluctuations in native proteins. The internal energy obeys an equipartition law, and free energy changes result from entropy fluctuations only. Frequency--wave-number maps show communication bet…

  6. Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers 1998
    OpenAlex top 10% OpenAlex 98.5%

    The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional th…

  7. turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory 2011
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 10% OpenAlex 96.0%

    No abstract yet.

  8. X ray absorption spectroscopy and X ray Raman scattering of water andice an experimental view 2010
    YÖKSİS SJR Q2 JCR Q2 OpenAlex top 10% OpenAlex 97.2%

    No abstract yet.

  9. Discrete stages in the solvation and ionization of hydrogen chloride adsorbed on ice particles 2002
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 10% OpenAlex 98.7%

    No abstract yet.

  10. Thermodynamics of complex coacervation 2017
    YÖKSİS SJR Q1 JCR Q1 OpenAlex top 1% OpenAlex 99.2%

    No abstract yet.

  11. Designer phospholipid capping ligands for soft metal halide nanocrystals 2023
    OpenAlex top 1% OpenAlex 99.5%

    Abstract The success of colloidal semiconductor nanocrystals (NCs) in science and optoelectronics is inextricable from their surfaces. The functionalization of lead halide perovskite NCs1–5 poses a formidable challenge because of their structural lability, unlike the well-established covalent ligand capping of convent…

  12. Vibrational spectra of acid and alkaline glycine salts 1998
    OpenAlex 57.0%

    No abstract yet.

Academicians

27 academicians