Results 31 to 40 of about 338,762 (168)

The Virial Expansion of the Hydrogen Equation of State in Comparison to PIMC Simulations: The Quasiparticle Concept, IPD, and Ionization Degree

open access: yesContributions to Plasma Physics, Volume 66, Issue 7-8, September 2026.
ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke   +3 more
wiley   +1 more source

Virial Theorem for a Molecule [PDF]

open access: yes, 1972
The usual virial theorem, relating kinetic and potential energy, is extended to a molecule by the use of the true wave function. The virial theorem is also obtained for a molecule from a trial wave function which is scaled separately for electronic and ...
Ranade, Manjula A.
core  

Generalized Beth–Uhlenbeck Entropy Formula From the Φ‐Derivable Approach

open access: yesContributions to Plasma Physics, Volume 66, Issue 7-8, September 2026.
ABSTRACT We derive a generalized Beth–Uhlenbeck formula for the entropy of a dense fermion system with strong two‐particle correlations, including scattering states and bound states. We work within the Φ‐derivable approach to the thermodynamic potential.
David Blaschke, Gerd Röpke, Gordon Baym
wiley   +1 more source

Galactic Density and Evolution Based on the Virial Theorem, Energy Minimization, and Conservation of Angular Momentum

open access: yesGalaxies, 2018
Spiral galaxies are spinning, internally densified objects. The Virial Theorem explains galactic rotation curves via its linkage of the rotation rate to the gravitational self-potential (Ug) and the moment of inertia of oblate spheroids.
Robert E. Criss, Anne M. Hofmeister
doaj   +1 more source

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane‐Based Switches, Shuttles, and Tristable Devices in Solution

open access: yesChemistryOpen, Volume 15, Issue 9, September 2026.
This contribution highlights recent studies focused on mechanically interlocked molecules. By combining density functional theory‐converged wavefunctions with highly effective real‐space algorithms for visualizing and quantifying covalent bonds and noncovalent interactions, a first‐principles description of the driving forces governing molecular motion,
Costantino Zazza
wiley   +1 more source

Molecular electronic virial theorem

open access: yes, 1985
The partitioning of the molecular electronic energy into true one-electron quantities defined by a molecular electronic virial theorem (MEVT) is studied for a number of molecules. Since the theorem is derived for exact wavefunctions, its applicability to
Gopinathan, M. S., Ravimohan, C.
core   +1 more source

Towards B-Spline Atomic Structure Calculations

open access: yesAtoms, 2021
The paper reviews the history of B-spline methods for atomic structure calculations for bound states. It highlights various aspects of the variational method, particularly with regard to the orthogonality requirements, the iterative self-consistent ...
Charlotte Froese Fischer
doaj   +1 more source

Oxoaporphine‐Metformin Rhodium(III) Hybrid Ionic Complex With Antidiabetes and Anticancer Effects: New Insights From DFT Computations

open access: yesInternational Journal of Quantum Chemistry, Volume 126, Issue 12, June 15, 2026.
DFT (GGA) analysis reveals that the Rh‐Met metallodrug forms a stable ionic pair driven by a network of supramolecular interactions. QTAIM and IGMH insights elucidate the quantum‐mechanical nature of intra‐ and intermolecular contacts governing its self‐assembly and structural organization in the crystal. ABSTRACT A recently proposed (J. Am. Chem. Soc.
Costantino Zazza   +2 more
wiley   +1 more source

The Virial Theorem As An Entail For Koopmans' Theorem In Atomic Calculations

open access: yes, 2015
The "frozen" approximation in the Koopmans' theorem suggests that the virial theorem is not obeyed. By imposing the virial theorem to Koopmans' theorem, we observe that the ionization potential of an atomic orbital is directly related to the respective ...
Custodio R., CUSTODIO, R
core   +1 more source

COMPARISON OF OPTICAL AND X-RAY MASS ESTIMATES OF THE CHANDRA GALAXY CLUSTERS AT Z < 0.1

open access: yesOdessa Astronomical Publications, 2013
We used the optical data taken from SDSS DR7 galaxy and group catalog to determine the optical mass of 37 nearer Chandra galaxy clusters for comparison with the X-ray mass estimates.
Iu. V. Babyk, I. B. Vavilova
doaj   +1 more source

Home - About - Disclaimer - Privacy