Results 191 to 200 of about 4,703 (266)

GEORCE: a fast new control algorithm for computing geodesics. [PDF]

Inf Geom
Rygaard FM, Hauberg S.
europepmc   +1 more source

Bayesian Estimation of Transition Rates in Two‐State Nonhomogeneous Markov Jump Processes With Intermittent Observations: An Honest‐Time Data‐Augmentation Approach

Scandinavian Journal of Statistics, Volume 53, Issue 3, Page 1343-1357, September 2026.
ABSTRACT A possibly time‐dependent transition intensity matrix or generator (Q(t))$$ \left(Q(t)\right) $$ characterizes the law of a Markov jump process (MP). For a time‐homogeneous MP, the transition probability matrix (TPM) can be expressed as a matrix exponential of Q$$ Q $$.
Dario Gasbarra, Sangita Kulathinal, Etienne Sebag   +2 more
wiley   +1 more source

ASH: A Multi-Scale, Multi-Theory Modeling Program. [PDF]

J Comput Chem
Bjornsson R.
europepmc   +1 more source

Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods

Chemistry – A European Journal, Volume 32, Issue 29, 7 August 2026.
We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic, Christoph Plett, Lukas Wittmann, Iago Neira, Carlos Peinador, Marcos D. García, Andreas Hansen   +6 more
wiley   +1 more source

Onsager's Non-Equilibrium Thermodynamics as Gradient Flow in Information Geometry. [PDF]

Entropy (Basel)
Wada T, Scarfone AM.
europepmc   +1 more source

Experimental Characterization of Mycelium‐Based Composites Under Multiple Loading Conditions

Advanced Engineering Materials, Volume 28, Issue 15, 5 August 2026.
This study examines the mechanical response of mycelium‐based composites under compression, shear, and tension using mechanical testing and imaging methods. The comparison between unpressed and hot‐pressed specimens shows that hot pressing is associated with higher compression and shear stiffnesses.
Shaghayegh Elahi, Kimiya Tajik, Harvey Shaw, Matti Isakov, Sami Pajunen, Lauri Rautkari   +5 more
wiley   +1 more source

Notes on the Jellinek-Berry Thermostated Ideal Gas. [PDF]

J Stat Phys
Butler LT, Sharifi A.
europepmc   +1 more source

Isotope Effects on H2O, OH, and H Adsorption on Pd(111): Insights From Combined Plane Wave and Localized Basis Set Calculations

International Journal of Quantum Chemistry, Volume 126, Issue 15, August 5, 2026.
Elucidating hydrogen/deuterium isotope effects on metal surfaces is important for catalyst design and isotope labelling. We study H2O, OH, and H adsorption on Pd(111) using a combined plane wave and localized basis set scheme that incorporates nuclear quantum effects within density functional theory.
Ren Yamaoka, David S. Rivera Rocabado, Yusuke Kanematsu, Takayoshi Ishimoto   +3 more
wiley   +1 more source

Robust learning for ridge-penalized quasi-GLMs under non-identical distributions. [PDF]

Sci Rep
Zhang H, Tian W, Yao Q, Wang P, Zhang B.
europepmc   +1 more source

The Role of Charge Transfer and Linker States in the Magnetoluminescence of a Diradical With Two Spatially Proximate Triarylmethyl Units

Advanced Optical Materials, Volume 14, Issue 29, 7 August 2026.
Magnetoluminescent (ML) diradicals exhibit field‐dependent emission due to magnetic field‐dependent spin state populations and spin‐dependent emission properties. In this work, quantum chemical calculations applied to the first reported ML diradical provide evidence of the different deactivation pathways of the excited singlet and triplet states and ...
Fatemeh Mamusi, Jordi Ribas‐Ariño, Mercè Deumal, Maria Fumanal   +3 more
wiley   +1 more source