Results 181 to 190 of about 71,384 (267)

Nonlinear Active Site Dynamic Behavior Over In Situ Generated Working Zeolites

Chemie Ingenieur Technik, EarlyView.
The methoxymethyl mechanism over α, β, and γ site ensembles and the dynamic site‐interconversion mechanism reduce the induction period of propylene formation. The methoxymethyl mechanism acts on site ensemble α generating surface methoxy species (SMS), which, through the dynamic site‐interconversion mechanism, lead to SMS on site ensembles β and γ that
Toyin Omojola
wiley   +1 more source

Phonon-driven wavefunction localization enhances room-temperature single-photon purity in large hybrid lead halide perovskite quantum dots. [PDF]

Nat Commun
Feld LG, Boehme SC, Sabisch S, Frenkel N, Yazdani N, Morad V, Zhu C, Kim T, Canossa S, Svyrydenko M, Tao R, Bodnarchuk MI, Lubin G, Kazes M, Wood V, Oron D, Rainò G, Kovalenko MV.   +17 more
europepmc   +1 more source

Artificial intelligence in enzyme catalysis: Emerging trends and applications in biocatalyst engineering

The Canadian Journal of Chemical Engineering, EarlyView.
Schematic representation of artificial intelligence approaches in enzyme catalysis, integrating bibliometric analysis, emerging research trends, and machine learning tools for enzyme design, prediction, and industrial biocatalytic applications. Abstract This study systematically explores the applications of artificial intelligence (AI) in enzyme ...
Misael Bessa Sales, Francisco Izaias da Silva Aires, Paulo Gonçalves de Sousa Junior, Calebe Da Rocha Silva, Emanuel Lino Rodrigues, Maria Cristiane Martins de Souza, José C. S. dos Santos   +6 more
wiley   +1 more source

Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations. [PDF]

J Chem Theory Comput
Stan-Bernhardt A, Pellizzoni P, Borgwardt K, Ochsenfeld C.   +3 more
europepmc   +1 more source

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

Unprecedented accuracy in molecular line-intensity ratios from frequency-based measurements. [PDF]

Sci Adv
Li JK, Wang J, Yin RH, Huang Q, Tan Y, Hu CL, Sun YR, Polyansky OL, Zobov NF, Lebedev EI, Stosch R, Tennyson J, Li G, Hu SM.   +13 more
europepmc   +1 more source

Generalized Chemical Model for Warm Dense Hydrogen: Ionization Potential Depression and Molecular Dissociation Shifts

Contributions to Plasma Physics, EarlyView.
ABSTRACT Warm dense matter (WDM) is a complex state, where quantum effects, thermal excitations, and strong interparticle correlations coexist. Understanding its microscopic composition and medium‐induced modifications of atomic and molecular properties is essential for planetary modeling, fusion research, and high‐energy‐density experiments.
L. T. Yerimbetova, Yu. V. Arkhipov, Ye. S. Mukhametkarimov, A. E. Davletov, I. M. Tkachenko   +4 more
wiley   +1 more source

A Comprehensive Theory for Relativistic Polaritonic Chemistry: A Four-Component Ab Initio Treatment of Molecular Systems Coupled to Quantum Fields. [PDF]

JACS Au
Thiam G, Rossi R, Koch H, Belpassi L, Ronca E.   +4 more
europepmc   +1 more source

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

Contributions to Plasma Physics, EarlyView.
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, Chengliang Lin, W. Ebeling, H. Reinholz   +3 more
wiley   +1 more source

The Enduring Relevance of Semiempirical Quantum Mechanics. [PDF]

J Phys Chem A
Moussa JE.
europepmc   +1 more source