Results 241 to 250 of about 1,157,729 (290)

Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral. [PDF]

J Chem Theory Comput
Ovcharenko R, Xu X, Fingerhut BP.
europepmc   +1 more source

Fine‐tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm

Journal of Synchrotron Radiation, Volume 33, Issue 5, Page 1455-1466, September 2026.
A Bayesian optimization technique is used to tune the FEFF and FDMNES packages and to improve matching between theoretical and experimental spectra. The tests were performed on monometallic Ni, Fe and Pd K‐edge XANES spectra using several different spectrum similarity metrics.Theoretical modeling of X‐ray absorption near‐edge structure (XANES) spectra ...
Andrey A. Sapronov, Dmitry E. Doronkin, Jan-Dierk Grunwaldt   +2 more
wiley   +1 more source

Spin Dynamics in Open Quantum Systems: A DLvN-TDDFT Approach. [PDF]

J Chem Theory Comput
Chavan KT, Hod O, Peralta JE.
europepmc   +1 more source

Effects of postural intervention using a risshin chair on physical posture, class time perception, and subjective well‐being in junior high school students

British Journal of Educational Psychology, Volume 96, Issue 3, Page 1341-1361, September 2026.
Abstract Background Research based on embodied cognition has demonstrated that physical posture, particularly an upright seated posture, can influence emotions and cognition. However, although students spend most of the day sitting in classrooms, intervention research on upright seated postures suitable for learning environments is limited.
Yusuke Murakami, Takashi Akiyama, Genji Sugamura   +2 more
wiley   +1 more source

A First-Principles Thermodynamic Uncertainty Relation for Shortcuts to Adiabaticity. [PDF]

Entropy (Basel)
Perna GE, Centrone F, Calzetta E.
europepmc   +1 more source

Metric spaces with small rough angles and the rectifiability of rough self‐contracted curves

Journal of the London Mathematical Society, Volume 114, Issue 3, September 2026.
Abstract The small rough angle (SRA$\operatorname{SRA}$) condition, introduced by Zolotov in arXiv:1804.00234, captures the idea that all angles formed by triples of points in a metric space are small. In the first part of the paper, we develop the theory of metric spaces (X,d)$(X,d)$ satisfying the SRA(α)$\operatorname{SRA}(\alpha)$ condition for some
Estibalitz Durand Cartagena, Jeremy T. Tyson   +1 more
wiley   +1 more source

An Uncontracted Epstein-Nesbet Perturbation Theory Approximation to SC-NEVPT2 Based on Spin-Pure Selected CI Wave Functions. [PDF]

J Chem Theory Comput
Ugandi M, Roemelt M.
europepmc   +1 more source

Invariant splitting principles for the Lipshitz–Ozsváth–Thurston correspondence

Journal of Topology, Volume 19, Issue 3, September 2026.
Abstract We prove that the Lipshitz–Ozsváth–Thurston correspondence between extended type D structures of knot complements and F[U,V]/(UV)$\mathbb{F}[U,V]/(\textit{UV})$ knot Floer complexes can be arranged so that ιK${\iota}_{K}$‐invariant splittings of knot Floer chain complexes correspond to ιS3∖K${\iota}_{{S}^{3}\setminus K}$‐invariant splittings ...
Gary Guth, Sungkyung Kang
wiley   +1 more source

Direct characterization of quantum dynamics via generalized weak values. [PDF]

Sci Adv
Xu L, Pan Y, Li H, Wang B, Zhang A, Dong Y, Zhang L.   +6 more
europepmc   +1 more source

Simple homotopy theory for Fukaya categories

Journal of Topology, Volume 19, Issue 3, September 2026.
Abstract We develop a categorical framework for simple homotopy theory in Fukaya categories, based on the fundamental group of the ambient symplectic manifold. When the first Chern class vanishes, we show that any isomorphism in the Fukaya category of a Weinstein manifold has trivial Whitehead torsion.
Yonghwan Kim
wiley   +1 more source