State-Specific Chemical Dynamics of the Nonvalence Bound State of the Molecular Anions.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00512
Abstract: ConspectusNonvalence bound states (NBS) are anionic states where the excess electron is extremely loosely bound to the neutral core through long-range potentials. In contrast to the valence orbitals of which the electron occupancy determines the… read more here.
Keywords: state; bound state; state specific; nonvalence ... See more keywords
An N5-scaling excited-state-specific perturbation theory.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00308
Abstract: We show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth order Hamiltonian, the cost of a recently-introduced perturbative correction to excited state mean field… read more here.
Keywords: state specific; excited state; order; theory ... See more keywords
Energy Landscape of State-Specific Electronic Structure Theory
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c01089
Abstract: State-specific approximations can provide a more accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of the approximate… read more here.
Keywords: state specific; energy landscape; energy; exact energy ... See more keywords
Optimization Stability in Excited-State-Specific Variational Monte Carlo.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00642
Abstract: We investigate the issue of optimization stability in variance-based state-specific variational Monte Carlo, discussing the roles of the objective function, the complexity of wave function ansatz, the amount of sampling effort, and the choice of… read more here.
Keywords: monte carlo; state specific; variational monte; optimization stability ... See more keywords
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp01416a
Abstract: Recent advances in experimental methodology enabled studies of the quantum-state- and conformational dependence of chemical reactions under precisely controlled conditions in the gas phase. Here, we generated samples of selected gauche and s-trans 2,3-dibromobutadiene (DBB)… read more here.
Keywords: state; effects reactions; state specific; conformational state ... See more keywords
GPCRdb in 2023: state-specific structure models using AlphaFold2 and new ligand resources
Sign Up to like & getrecommendations! Published in 2022 at "Nucleic Acids Research"
DOI: 10.1093/nar/gkac1013
Abstract: Abstract G protein-coupled receptors (GPCRs) are physiologically abundant signaling hubs routing hundreds of extracellular signal substances and drugs into intracellular pathways. The GPCR database, GPCRdb supports >5000 interdisciplinary researchers every month with reference data, analysis,… read more here.
Keywords: gpcrdb; structure models; structure; state specific ... See more keywords
Keeping It Legal: Empowering Physicians and Trainees Through the Creation of State-specific Legal Primers.
Sign Up to like & getrecommendations! Published in 2023 at "Obstetrics and gynecology"
DOI: 10.1097/aog.0000000000005185
Abstract: OBJECTIVE State policies on obstetrics and gynecology issues vary widely across the nation and dramatically affect the care physicians can offer depending on where they practice. A 2020 study demonstrates that many obstetrics and gynecology… read more here.
Keywords: legal primers; obstetrics gynecology; state specific; obstetrics ... See more keywords
State-specific boundary conditions for nonequilibrium gas flows in slip regime.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.105.034126
Abstract: Boundary conditions for fluid-dynamic variables of strongly nonequilibrium multicomponent gas mixture flows in slip regime are derived systematically by two different approaches. The flow is described in the framework of the state-to-state model for coupled… read more here.
Keywords: gas; flows slip; boundary conditions; slip regime ... See more keywords
A mood state‐specific interaction between kynurenine metabolism and inflammation is present in bipolar disorder
Sign Up to like & getrecommendations! Published in 2019 at "Bipolar Disorders"
DOI: 10.1111/bdi.12814
Abstract: Cytokines are thought to contribute to the pathogenesis of psychiatric symptoms by kynurenine pathway activation. Kynurenine metabolites affect neurotransmission and can cause neurotoxicity. We measured inflammatory markers in patients with bipolar disorder (BD) and studied… read more here.
Keywords: kynurenine; mood state; state specific; specific interaction ... See more keywords
Some State-Specific Exit Probabilities in a Markov-Modulated Risk Model
Sign Up to like & getrecommendations! Published in 2020 at "Mathematical Problems in Engineering"
DOI: 10.1155/2020/5830245
Abstract: In this paper, we study some state-specific one-sided exit probabilities in a Markov-modulated risk process including the probability that ruin occurs without or with the surplus visiting certain states; the probability that ruin occurs without… read more here.
Keywords: probabilities markov; state specific; exit probabilities; certain states ... See more keywords
spliceJAC: transition genes and state‐specific gene regulation from single‐cell transcriptome data
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Systems Biology"
DOI: 10.15252/msb.202211176
Abstract: Extracting dynamical information from single‐cell transcriptomics is a novel task with the promise to advance our understanding of cell state transition and interactions between genes. Yet, theory‐oriented, bottom‐up approaches that consider differences among cell states… read more here.
Keywords: cell; state; state specific; single cell ... See more keywords