Results 181 to 190 of about 149,900 (310)

DFT calculations do not explain enantiospecific NMR responses in cross polarization. [PDF]

Nat Commun
Ketzel AF, Schattenberg CJ, Chevelkov V, Lange A, Sun H.   +4 more
europepmc   +1 more source

Ab Initio Benchmarking on Unsupported and Coronene‐Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality

Small Structures, EarlyView.
The article presents a benchmark study using state‐of‐the‐art high‐level ab initio methodologies to predict infrared and Raman frequencies of subnanometric metal clusters. The importance of characterizing conical intersections in their potential energy landscapes is also highlighted, with the associated (Pseudo‐)Jahn–Teller distortions of cluster ...
Katarzyna M. Krupka, Berta Fernández, María Pilar de Lara‐Castells   +2 more
wiley   +1 more source

Crystallochromism: A Hybrid Model for the Spectral Properties of Quinacridone Polymorphs. [PDF]

J Chem Theory Comput
Savi L, Masino M, Painelli A, Grisanti L.   +3 more
europepmc   +1 more source

Addressing ecological challenges from a quantum computing perspective

Methods in Ecology and Evolution, EarlyView.
Abstract With increased access to data and the advent of computers, the use of statistical tools and numerical simulations is becoming commonplace for ecologists. These approaches help improve our understanding of ecological phenomena and their underlying mechanisms in increasingly complex environments.
Maxime Clenet, Maxime Dion, F. Guillaume Blanchet   +2 more
wiley   +1 more source

Challenges and strategies for first-principles simulations of two-dimensional magnetic phenomena.

Nanoscale
Garrido Aldea J, Esteras DL, Roche S, Garcia JH.   +3 more
europepmc   +1 more source

X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency. [PDF]

J Phys Chem A
Repisky M, Komorovsky S, Konecny L, Kadek M, Moitra T, Joosten M, Misenkova D, Vikhamar-Sandberg R, Kaupp M, Ruud K, Malkina OL, Malkin VG.   +11 more
europepmc   +1 more source

Enhancing generalizability theory with mixed‐effects models for heteroscedasticity in psychological measurement: A theoretical introduction with an application from EEG data

British Journal of Mathematical and Statistical Psychology, EarlyView.
Abstract Generalizability theory (G‐theory) defines a statistical framework for assessing measurement reliability by decomposing observed variance into meaningful components attributable to persons, facets, and error. Classic G‐theory assumes homoscedastic residual variances across measurement conditions, an assumption that is often violated in ...
Philippe Rast, Peter E. Clayson
wiley   +1 more source

Institutionalisation and Institutional Evolution: A Model of Selecting Government Officials in Ancient China

Economics of Transition and Institutional Change, EarlyView.
ABSTRACT The evolution of institutions in selecting government officials in ancient China reflected efficiency considerations and increased power concentration in the hands of the ruler. Selecting government officials in ancient China became more rule‐based over time, and standardisation and centralisation were some key features of this process.
Haiwen Zhou
wiley   +1 more source

Exploring Molecular Equilibrium Geometries in Static and Quantized Fields. [PDF]

J Chem Theory Comput
Lexander MT, M Trabski JH, Bianchi A, Kjønstad EF, Haugland TS, Koch H.   +5 more
europepmc   +1 more source

Singular controls for port-Hamiltonian systems (Theory of singularities of smooth mappings and around it)

Singular controls for port-Hamiltonian systems (Theory of singularities of smooth mappings and around it)
The port-Hamiltonian system is a generalized Hamiltonian system and is regarded as an especial input-output control system. We see the port-Hamiltonian systems from the viewpoint of geometric control theory. Controllability and observability are basic concepts in control theory and important for system design.
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