Results 101 to 110 of about 6,172 (209)
Journal of Computational Chemistry, Volume 47, Issue 21, August 5, 2026.Accelerated on‐the‐fly CC‐PIMD combines quantum ring‐polymer contraction with a CCSD/HF force decomposition to treat electron correlation and nuclear quantum effects simultaneously. For an asymmetric shared proton, NQEs reshape proton localization and induce NMR shielding changes comparable to electron correlation.
Thomas Spura +2 more
wiley +1 more source
On energy and particle production in cosmology: the particular case of the gravitino
Journal of High Energy PhysicsIt is well-known that the number of particles produced in cosmology, commonly defined in the literature from the Fock space of the instantaneous hamiltonian of the canonically normalized fields, is ambiguous.
Gabriele Casagrande +2 more
doaj +1 more source
Integrating Coupled‐Cluster Theory Within AI Workflows for Accurate Molecular Geometries
Journal of Computational Chemistry, Volume 47, Issue 21, August 5, 2026.The Λ$$ \Lambda $$DDCC framework accelerates CCSD geometry optimizations by replacing expensive, iterative solvers with neural network predictions of wavefunction amplitudes. By utilizing a physically grounded MO representation, this method accurately recovers CC parameters to yield reliable nuclear gradients.
Shahzad Akram, Konstantinos D. Vogiatzis
wiley +1 more source
Deformed Fock spaces, Hecke operators and monotone Fock space of Muraki
Demonstratio Mathematica, 2012 Abstract The main purpose of this paper is to extend our previous construction of T-Fock spaces from a given Yang–Baxter operator satisfying the inequalities −1 ≤ T ≤ 1 to the constructions of T-symmetric Fock spaces related to the class of Yang–Baxter–Hecke operators meeting a weaker condition that T ≥ −1.
openaire +1 more source
On Determination Method for Resolution of Secondary Electron Images in Scanning Electron Microscopy
Advanced Science, Volume 13, Issue 44, 7 August 2026.An idealized SEM, termed Rayleigh's microscope, is constructed by Monte Carlo simulation to represent imaging conditions that just satisfy the Rayleigh criterion. Based on this physically defined model, sharpness–resolution conversion curves are established and combined with the Rose criterion, enabling automated resolution evaluation from practical ...
Tongfang Yang, Yanbo Zou, Zejun Ding
wiley +1 more source
Archives of Insect Biochemistry and Physiology, Volume 122, Issue 4, August 2026.Optimized extracts from Ficus carica pruning waste exhibit strong biological activity against major stink bug pests. Complementary in silico analyses suggest this efficacy relies on pest‐specific acetylcholinesterase inhibition, predicting a promising, pollinator‐safe alternative for sustainable agriculture.
Thais A. Almeida +7 more
wiley +1 more source
The Huang–Yang Formula for the Low‐Density Fermi Gas: Upper Bound
Communications on Pure and Applied Mathematics, Volume 79, Issue 8, Page 1919-1972, August 2026.ABSTRACT We study the ground state energy of a gas of spin 1/2$1/2$ fermions with repulsive short‐range interactions. We derive an upper bound that agrees, at low density ϱ$\varrho$, with the Huang–Yang conjecture. The latter captures the first three terms in an asymptotic low‐density expansion, and in particular the Huang–Yang correction term of order
Emanuela L. Giacomelli +3 more
wiley +1 more source
Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism. [PDF]
Int J Mol Sci, 2020 Basumallick S, Pal S, Putz MV.
europepmc +1 more source
Electrochemical Science Advances, Volume 6, Issue 4, August 2026.ABSTRACT We performed first‐principles density functional theory calculations to methodically analyse the structural, mechanical, electronic, thermal, and optical properties of trigonal ZrSnO3 under external pressure up to 60 GPa with GGA‐PBE and HSE06 functionals.
Jahid Hasan +6 more
wiley +1 more source
ChemistryOpen, Volume 15, Issue 8, August 2026.We report the reactivity of DQI toward bisulfite in CTABr micelles. CTABr enhances DQI fluorescence and promotes the reaction by increasing the solubility and local concentration. Spectroscopy, NMR, and DFT support the formation of a DQI•SO3H Michael adduct and identify preferred reactive sites. Herein we report an experimental and theoretical study of
Guillermo E. Quintero +3 more
wiley +1 more source