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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1983 1
1984 1
1987 1
1992 2
1993 1
1994 1
1995 2
1996 2
1998 1
2000 1
2002 2
2003 3
2004 3
2005 3
2006 1
2007 7
2008 8
2009 2
2010 9
2011 11
2012 5
2013 9
2014 12
2015 7
2016 10
2017 10
2018 12
2019 9
2020 5
2021 7
2022 13
2023 13
2024 5

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168 results

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Page 1
Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics.
Ananth N. Ananth N. Annu Rev Phys Chem. 2022 Apr 20;73:299-322. doi: 10.1146/annurev-physchem-082620-021809. Epub 2022 Jan 26. Annu Rev Phys Chem. 2022. PMID: 35081325 Review.
Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representation for the canonical partition function of a system in which multiple electronic states are coupled to nuclear degrees of freedom. Bui …
Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representatio …
clusterBMA: Bayesian model averaging for clustering.
Forbes O, Santos-Fernandez E, Wu PP, Xie HB, Schwenn PE, Lagopoulos J, Mills L, Sacks DD, Hermens DF, Mengersen K. Forbes O, et al. PLoS One. 2023 Aug 21;18(8):e0288000. doi: 10.1371/journal.pone.0288000. eCollection 2023. PLoS One. 2023. PMID: 37603575 Free PMC article.
Various methods have been developed to combine inference across multiple sets of results for unsupervised clustering, within the ensemble clustering literature. ...In this work we introduce clusterBMA, a method that enables weighted model averaging across results from m …
Various methods have been developed to combine inference across multiple sets of results for unsupervised clustering, within the ense …
Understanding mental health through computers: An introduction to computational psychiatry.
Castro Martínez JC, Santamaría-García H. Castro Martínez JC, et al. Front Psychiatry. 2023 Feb 7;14:1092471. doi: 10.3389/fpsyt.2023.1092471. eCollection 2023. Front Psychiatry. 2023. PMID: 36824671 Free PMC article. Review.
It conceptualizes the brain as a computational organ that receives from the environment parameters to respond to challenges through calculations and algorithms in continuous feedback and feedforward loops with a permanent degree of uncertainty. ...It is a tool that can be …
It conceptualizes the brain as a computational organ that receives from the environment parameters to respond to challenges through calcu …
Electron dose calculation using multiple-scattering theory: a new theory of multiple scattering.
Jette D. Jette D. Med Phys. 1996 Apr;23(4):459-78. doi: 10.1118/1.597777. Med Phys. 1996. PMID: 9157257
Starting from the Boltzmann-Fokker-Planck transport equation, we have developed a new theory of multiple scattering which incorporates the advances already made with our Gaussian multiple-scattering theory for electron dose calculation. ...When integrated …
Starting from the Boltzmann-Fokker-Planck transport equation, we have developed a new theory of multiple scattering which incorporate …
Approximate Atomic Green Functions.
Fritzsche S, Surzhykov A. Fritzsche S, et al. Molecules. 2021 May 1;26(9):2660. doi: 10.3390/molecules26092660. Molecules. 2021. PMID: 34062842 Free PMC article.
Here, we show how relativistic (many-electron) Green functions can be approximated and systematically improved for few- and many-electron atoms and ions. The representation of these functions is based on classes of virtual excitations, or so-called excitation schemes, with …
Here, we show how relativistic (many-electron) Green functions can be approximated and systematically improved for few- and many-elec …
High-Performance Multi-GPU Analytic RI-MP2 Energy Gradients.
Stocks R, Palethorpe E, Barca GMJ. Stocks R, et al. J Chem Theory Comput. 2024 Mar 26;20(6):2505-2519. doi: 10.1021/acs.jctc.3c01424. Epub 2024 Mar 8. J Chem Theory Comput. 2024. PMID: 38456899
This article presents a novel algorithm for the calculation of analytic energy gradients from second-order Moller-Plesset perturbation theory within the Resolution-of-the-Identity approximation (RI-MP2), which is designed to achieve high performance on clusters with …
This article presents a novel algorithm for the calculation of analytic energy gradients from second-order Moller-Plesset perturbatio …
Simulation of primary current distribution in Tesla-type pulse generators.
He S, Li JN, Wang YL, Cui GX, Chen XL, Qiu AC. He S, et al. Rev Sci Instrum. 2022 Apr 1;93(4):044701. doi: 10.1063/5.0080311. Rev Sci Instrum. 2022. PMID: 35489928
Consequently, in order to precisely design the transformer, it is helpful to evaluate the primary inductance based on electromagnetic simulation instead of conventional approximate calculation. In this paper, a simulation model based on the finite integration …
Consequently, in order to precisely design the transformer, it is helpful to evaluate the primary inductance based on electromagnetic simula …
Fast and interpretable genomic data analysis using multiple approximate kernel learning.
Bektaş AB, Ak Ç, Gönen M. Bektaş AB, et al. Bioinformatics. 2022 Jun 24;38(Suppl 1):i77-i83. doi: 10.1093/bioinformatics/btac241. Bioinformatics. 2022. PMID: 35758810 Free PMC article.
To overcome this problem, we proposed a fast and efficient multiple kernel learning (MKL) algorithm to be particularly used with large-scale data that integrates kernel approximation and group Lasso formulations into a conjoint model. Our method extracts sign …
To overcome this problem, we proposed a fast and efficient multiple kernel learning (MKL) algorithm to be particularly used with larg …
An optimization framework for targeted spinal cord stimulation.
Mirzakhalili E, Rogers ER, Lempka SF. Mirzakhalili E, et al. J Neural Eng. 2023 Sep 28;20(5):056026. doi: 10.1088/1741-2552/acf522. J Neural Eng. 2023. PMID: 37647885 Free PMC article.
However, when we considered multi-objective optimization, our framework suggested nontrivial stimulation configurations that could be selected from Pareto fronts to target multiple ROIs or avoid ROAs.Significance. We developed an optimization framework for targeted SCS. Ou …
However, when we considered multi-objective optimization, our framework suggested nontrivial stimulation configurations that could be select …
Experimental and theoretical study of the reactivity of a series of epoxides with chlorine atoms at 298 K.
Tovar CM, Haack A, Barnes I, Bejan IG, Wiesen P. Tovar CM, et al. Phys Chem Chem Phys. 2021 Mar 11;23(9):5176-5186. doi: 10.1039/d0cp06033j. Phys Chem Chem Phys. 2021. PMID: 33624654
The Structure Activity Relationship (SAR) method usually provides a good approximation of the rate constant for a wide series of compounds especially for those without complex structure and multiple organic functions. ...The importance of taking into consideration t …
The Structure Activity Relationship (SAR) method usually provides a good approximation of the rate constant for a wide series of comp …
168 results