Results 241 to 250 of about 36,457 (313)

Compacting the Time Evolution of the Forced Morse Oscillator Using Dynamical Symmetries Derived by an Algebraic Wei-Norman Approach. [PDF]

J Chem Theory Comput
Hamilton JR, Remacle F, Levine RD.
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

Quantum Error Mitigation in Optimized Circuits for Particle-Density Correlations in Real-Time Dynamics of the Schwinger Model. [PDF]

Entropy (Basel)
Pomarico D, Pandey M, Cioli R, Dell'Anna F, Pascazio S, Pepe FV, Facchi P, Ercolessi E.   +7 more
europepmc   +1 more source

Understanding the active site structures and achieving catalytic activity tuning of atomically dispersed FeN4 sites for oxygen reduction reaction

ChemPhysChem, Accepted Article.
Atomically dispersed Fe‐N‐C catalysts with high oxygen reduction reaction (ORR) activity have attracted great attention since the last decade. Due to its comparable ORR activity and low material cost, it is a promising platinum‐group metal (PGM) free catalyst that can replace the commercialized Pt/C materials; furthermore, it can facilitate the ...
Jiayi Xu, Prajay Patel, Chang Yan, Cong Liu   +3 more
wiley   +1 more source

Topological transition on a conformal manifold for the quantum Ising model with a longer range interaction. [PDF]

Sci Rep
Sarkar S.
europepmc   +1 more source

Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations

ChemPhysChem, EarlyView.
Five adamantyl esters and ethers with alkyl substituents of increasing branching are investigated by rotational spectroscopy. From the experimental data, their accurate structures are derived. All the derivatives feature similar CC distances, regardless of the functional group, the alkyl substituent, or other effects as methyl top internal rotation ...
Nataša Burić, Donatella Loru, Jasna Alić, Marina Šekutor, Melanie Schnell, Pablo Pinacho   +5 more
wiley   +1 more source

Exceptional lines and higher-order exceptional points enabled by uniform loss. [PDF]

Sci Rep
Feng F, Wang N, Wang GP.
europepmc   +1 more source

Vibrational Partition Functions from Bond Order and Populations Relationships

ChemPhysChem, EarlyView.
A new computational model is presented that predicts vibrational partition functions using bond orders and populations relationships (QBOP). This model demonstrates that thermochemical energy contributions can be reasonably approximated based on well‐conditioned orbital populations without the need for a costly Hessian calculation.
Barbaro Zulueta, John A. Keith
wiley   +1 more source

Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling. [PDF]

J Phys Chem B
Pregeljc D, Hügli RJR, Riniker S.
europepmc   +1 more source

Room‐Temperature Luminescence from a Biscyclometalated Platinum(II) Complex Bearing Radical as Ancillary Ligand

ChemPlusChem, EarlyView.
Biscyclometalated platinum(II) complex bearing a persistent radical is reported. The complex possesses a doublet emission excited state (D2) with a short excited state lifetime at room temperature and a long excited triplet (T1) excited state lifetime at 77 K.
Sandhya Verma, Robert Malmberg, Julien Langley, Kausala Mylvaganam, Nicholas Cox, Olivier Blacque, Koushik Venkatesan   +6 more
wiley   +1 more source