Results 91 to 100 of about 38,282 (168)

Potential Energy Surface and Bound States of Ne-Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations. [PDF]

J Phys Chem A, 2023
Mabrouk N, Dhiflaoui J, Saidi S, Bejaoui M, Alharzali N, Berriche H.   +5 more
europepmc   +1 more source

Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations

Bibechana, 2012
In this work, we have performed the extraction of yohimbine hydrochloride (C21H27ClN2O3) (YHCl). The optimized geometry, total energy, potential energy surface and vibrational wavenumbers of YHCl have been determined by using ab initio Hartree–Fock (HF)
Bhawani Datt Joshi, Poonam Tandon, Sudha Jain   +2 more
doaj  

Ab Initio Calculations of Chitosan Effects on the Electronic Properties of Unpassivated Triangular ZnO Nanowires Oriented along [0001] Directions. [PDF]

ACS Omega, 2023
Thirumuruganandham SP, Cuevas Figueroa JL, Baños AT, Mowbray DJ, Terencio T, Martinez MO.   +5 more
europepmc   +1 more source

Ab Initio Calculations of Spin Waves: A Review of Theoretical Approaches and Applications. [PDF]

Materials (Basel)
Neugum M, Schindlmayr A.
europepmc   +1 more source

Ab initio calculations of neutrinoless ββ decay refine neutrino mass limits

, 2023
Holt J, Belley A, Miyagi T, Stroberg S.
europepmc   +1 more source

Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations. [PDF]

Molecules
Egorov O, Rey M.
europepmc   +1 more source

Spontaneous and Piezo Polarization Versus Polar Surfaces: Fundamentals and Ab Initio Calculations. [PDF]

Materials (Basel)
Strak P, Kempisty P, Sakowski K, Piechota J, Grzegory I, Monroy E, Kaminska A, Krukowski S.   +7 more
europepmc   +1 more source

HNO Dimerization as a Chemical Reference Standard for N₂O Isotopomer Ratio: Ab Initio Calculations, Formation Kinetics, and Frequency Comb Spectroscopy. [PDF]

J Am Chem Soc
Sadiek I, Hjältén A, Friedrichs G, Foltynowicz A.   +3 more
europepmc   +1 more source

Inhibiting the Laydown of Polymeric Carbon and Simultaneously Promoting Its Facile Burn-Off during the Industrial-Scale Production of Hydrogen with Nickel-Based Catalysts: Insights from Ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2022
Ukpong AM.
europepmc   +1 more source

Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide. [PDF]

Sci Rep
Reents T, Kataev E, Duarte-Ruiz D, Wilks RG, Garcia-Diez R, Bär M, Cocchi C.   +6 more
europepmc   +1 more source