Results 161 to 170 of about 5,285 (207)

Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications. [PDF]

J Comput Chem
Penz A, Gamper J, Gallmetzer JM, Purtscher FRS, Hofer TS.   +4 more
europepmc   +1 more source

Local‐Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong‐Correlation Model

Journal of Computational Chemistry, Volume 47, Issue 3, 30 January 2026.
A new local hybrid functional, LH25nP, is reported, that uses a neural‐network local mixing function for the position‐dependence of exact‐exchange admixture trained with a human‐designed strong‐correlation factor. It thereby escapes the usual zero‐sum game between delocalization and static‐correlation errors.
Artur Wodyński, Martin Kaupp
wiley   +1 more source

Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials. [PDF]

J Chem Inf Model
Ferretti A, Melani G, Benedetti L, Sorodoc RA, Fortunelli A, Brancato G.   +5 more
europepmc   +1 more source

Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid

Journal of Computational Chemistry, Volume 47, Issue 3, 30 January 2026.
This study presents a methodology for describing the relaxation of nuclear spins (with I > 1/2), applicable to ionic liquids of a general nature. Based on ab initio molecular dynamics, we demonstrate the importance of explicit solvation in calculating the relaxation times of the quadrupolar mechanism.
Luciano N. Vidal, Lucas C. Ducati, Jochen Autschbach   +2 more
wiley   +1 more source

Local Rigidity for Symplectic Billiards. [PDF]

J Geom Anal
Tsodikovich D.
europepmc   +1 more source

On Multilevel Energy‐Based Fragmentation Methods

International Journal of Quantum Chemistry, Volume 126, Issue 3, January 30, 2026.
We investigate the working equations of energy‐based fragmentation methods and present ML‐SUPANOVA, a Möbius‐inversion‐based multilevel fragmentation scheme that enables adaptive, quasi‐optimal truncations to efficiently approximate Born‐Oppenheimer potentials across hierarchies of electronic‐structure methods and basis sets.
James Barker, Michael Griebel, Jan Hamaekers   +2 more
wiley   +1 more source

Changes in Secondary Organic Aerosol Composition and Volatility Going from a Low to a High HO₂/RO₂ Regime in α‑Pinene Photooxidation. [PDF]

ACS EST Air
Geretti V, Baker Y, Bannan T, Voliotis A, He Q, Hohaus T, Kang S, Priestley M, Tsiligiannis E, Wang H, Wu R, Zanders A, Zorn SR, McFiggans G, Wu C, Mentel TF, Hallquist M.   +16 more
europepmc   +1 more source

Social networks affect redistribution decisions and polarization. [PDF]

PNAS Nexus
Tsvetkova M, Olsson H, Galesic M.
europepmc   +1 more source

Integrated NMR and MD structure and dynamics of the stem-loop-II motif (s2m) from the Omicron variant of SARS-CoV-2. [PDF]

RNA
Matzel T, Makowski JA, Kensinger AH, Oxenfarth A, Martin MW, Evanseck JD, Schwalbe H.   +6 more
europepmc   +1 more source

Frequency‐Domain Analysis of a Keldysh‐Like System

International Journal of Robust and Nonlinear Control, Volume 36, Issue 2, Page 671-682, 25 January 2026.
ABSTRACT Complex dynamics of the system, revealing flutter and first presented by M. Keldysh, is analyzed in the paper in the frequency domain, through the describing function method. Motivated by this analysis, a system with similar behavior, but suitable for the exact frequency‐domain analysis through the locus of a perturbed relay system (LPRS ...
I. M. Boiko, N. V. Kuznetsov, R. N. Mokaev, E. D. Akimova   +3 more
wiley   +1 more source