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Article: Editorial: Insights in integrative physiology: 2021.

Pearson, James T / Phillips, Jacqueline K / Head, Geoffrey A

2023 Volume 14, Page(s) 1186581

Language	English
Publishing date	2023-03-27
Publishing country	Switzerland
Document type	Editorial
ZDB-ID	2564217-0
ISSN	1664-042X
ISSN	1664-042X
DOI	10.3389/fphys.2023.1186581
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Editorial: Insights in integrative physiology: 2022.

Pearson, James T / Phillips, Jacqueline K / Head, Geoffrey A

Frontiers in physiology

2023 Volume 14, Page(s) 1220684

Language	English
Publishing date	2023-05-23
Publishing country	Switzerland
Document type	Editorial
ZDB-ID	2564217-0
ISSN	1664-042X
ISSN	1664-042X
DOI	10.3389/fphys.2023.1220684
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Article ; Online: Cratering and Tectonic History of the Largest Uranian Satellite, Titania

Erica Nathan / James Head / Christian Huber

The Planetary Science Journal, Vol 5, Iss 1, p

New Insights Enabled by Image Reprocessing

2024 Volume 6

Abstract: From heavily cratered Umbriel to extensively tectonized Miranda, Titania is an intermediary of the Uranian system: heavily cratered, yet tectonically modified. An outstanding mystery in Titania's crater population is its apparent relative lack of large (> ...

Abstract	From heavily cratered Umbriel to extensively tectonized Miranda, Titania is an intermediary of the Uranian system: heavily cratered, yet tectonically modified. An outstanding mystery in Titania's crater population is its apparent relative lack of large (>30 km) craters. However, progress has been limited by the coverage and quality of images available. Here, we present a new map of Titania enabled by reprocessing Voyager images to reduce the effects of motion blur. Of note, we identify a network of fractures, a set of lineaments that may represent a large multi-ring impact structure, and newly identified catenae. These findings suggest Titania's crater population is missing large craters due to viscous relaxation, tectonic resurfacing, and/or planetocentric debris, and does not necessarily require cryovolcanic resurfacing. In preparation for future missions to the Uranian system, this work presents foundations for identifying imaging targets that can contribute to furthering our understanding of the history and evolution of the Uranian system in a broader context of icy satellite evolution.
Keywords	Uranian satellites ; Planetary science ; Astronomy image processing ; Tectonics ; Craters ; Astronomy ; QB1-991
Language	English
Publishing date	2024-01-01T00:00:00Z
Publisher	IOP Publishing
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory.

Carter-Fenk, Kevin / Shee, James / Head-Gordon, Martin

The Journal of chemical physics

2023 Volume 159, Issue 17

Abstract: Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the ... ...

Abstract	Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the pairwise-additive correlation energy expression in MP2 is inadequate. Although energy-gap dependent amplitude regularization can substantially improve the accuracy of conventional MP2 in these regimes, the same regularization parameter worsens the accuracy for small molecule thermochemistry and density-dependent properties. Recently, we proposed a repartitioning of Brillouin-Wigner perturbation theory that is size-consistent to second order (BW-s2), and a free parameter (α) was set to recover the exact dissociation limit of H2 in a minimal basis set. Alternatively α can be viewed as a regularization parameter, where each value of α represents a valid variant of BW-s2, which we denote as BW-s2(α). In this work, we semi-empirically optimize α for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metal datasets, leading to improvements in accuracy relative to the ab initio parameterization of BW-s2 and MP2. We demonstrate that the optimal α parameter (α = 4) is more transferable across chemical problems than energy-gap-dependent regularization parameters. This is attributable to the fact that the BW-s2(α) regularization strength depends on all of the information encoded in the t amplitudes rather than just orbital energy differences. While the computational scaling of BW-s2(α) is iterative O(N5), this effective and transferable approach to amplitude regularization is a promising route to incorporate higher-order correlation effects at second-order cost.
Language	English
Publishing date	2023-11-01
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0174923
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Article ; Online: A lucid interval in a victim of abusive head trauma with multiple parenchymal lacerations.

Kachelski, Cree / Gavin, Kelsey / Head, Hayden / Horton, Danielle / Anderst, James

Journal of forensic and legal medicine

2023 Volume 101, Page(s) 102638

Abstract: Abusive head trauma (AHT) is a leading cause of abusive deaths in children under age one. AHT ...

Abstract	Abusive head trauma (AHT) is a leading cause of abusive deaths in children under age one. AHT can include intracranial hemorrhages, hypoxic ischemic injury, or parenchymal lacerations. Most infants with parenchymal lacerations present with acute neurological symptoms. There has been some published literature on lucid intervals in cases of AHT; however, there has not been a described lucid interval with parenchymal lacerations. Parenchymal lacerations typically present with acute symptomatology such as seizures, alteration in mental status, or increased fussiness/lethargy given the damage to neurons and brain structure. We present a case of a healthy 2-month-old who ultimately was diagnosed with AHT and three parenchymal lacerations and had a 2.5 hour period of normal neurological status prior to acute decompensation.
MeSH term(s)	Infant ; Child ; Humans ; Lacerations ; Child Abuse/diagnosis ; Craniocerebral Trauma/etiology ; Intracranial Hemorrhages ; Magnetic Resonance Imaging/adverse effects
Language	English
Publishing date	2023-12-26
Publishing country	England
Document type	Case Reports
ZDB-ID	2268721-X
ISSN	1878-7487 ; 1752-928X
ISSN (online)	1878-7487
ISSN	1752-928X
DOI	10.1016/j.jflm.2023.102638
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Article ; Online: Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile.

Shee, James / Head-Gordon, Martin

Journal of chemical theory and computation

2020 Volume 16, Issue 10, Page(s) 6244–6255

Abstract: Electronically excited states characterized by intramolecular charge transfer play an essential role in many biological processes and optical devices. The ability to make ... ...

Abstract	Electronically excited states characterized by intramolecular charge transfer play an essential role in many biological processes and optical devices. The ability to make quantitative
MeSH term(s)	Acetonitriles/chemistry ; Density Functional Theory ; Gases/chemistry ; Hexanes/chemistry ; Molecular Structure ; Solvents/chemistry ; Time Factors
Chemical Substances	Acetonitriles ; Gases ; Hexanes ; Solvents ; acetonitrile (Z072SB282N)
Language	English
Publishing date	2020-09-03
Publishing country	United States
Document type	Comparative Study ; Journal Article
ISSN	1549-9626
ISSN (online)	1549-9626
DOI	10.1021/acs.jctc.0c00635
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Article: Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure.

Motta, Mario / Sung, Kevin J / Whaley, K Birgitta / Head-Gordon, Martin / Shee, James

Chemical science

2023 Volume 14, Issue 40, Page(s) 11213–11227

Abstract: A prominent goal in quantum chemistry is to solve the molecular electronic structure problem for ground state energy with high accuracy. While classical quantum chemistry is a relatively mature field, the accurate and scalable prediction of strongly ... ...

Abstract	A prominent goal in quantum chemistry is to solve the molecular electronic structure problem for ground state energy with high accuracy. While classical quantum chemistry is a relatively mature field, the accurate and scalable prediction of strongly correlated states found,
Language	English
Publishing date	2023-09-21
Publishing country	England
Document type	Journal Article
ZDB-ID	2559110-1
ISSN	2041-6539 ; 2041-6520
ISSN (online)	2041-6539
ISSN	2041-6520
DOI	10.1039/d3sc02516k
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Article ; Online: Discriminating extra virgin olive oils from common edible oils: Comparable performance of PLS-DA models trained on low-field and high-field

Head, Thomas / Giebelhaus, Ryland T / Nam, Seo Lin / de la Mata, A Paulina / Harynuk, James J / Shipley, Paul R

Phytochemical analysis : PCA

2024

Abstract: Introduction: Olive oil, derived from the olive tree (Olea europaea L.), is used in cooking, cosmetics, and soap production. Due to its high value, some producers adulterate olive oil with cheaper edible oils or fraudulently mislabel oils as olive to ... ...

Abstract	Introduction: Olive oil, derived from the olive tree (Olea europaea L.), is used in cooking, cosmetics, and soap production. Due to its high value, some producers adulterate olive oil with cheaper edible oils or fraudulently mislabel oils as olive to increase profitability. Adulterated products can cause allergic reactions in sensitive individuals and can lack compounds which contribute to the perceived health benefits of olive oil, and its corresponding premium price. Objective: There is a need for robust methods to rapidly authenticate olive oils. By utilising machine learning models trained on the nuclear magnetic resonance (NMR) spectra of known olive oil and edible oils, samples can be classified as olive and authenticated. While high-field NMRs are commonly used for their superior resolution and sensitivity, they are generally prohibitively expensive to purchase and operate for routine screening purposes. Low-field benchtop NMR presents an affordable alternative. Methods: We compared the predictive performance of partial least squares discrimination analysis (PLS-DA) models trained on low-field 60 MHz benchtop proton ( Results: We demonstrate that PLS-DA models trained on low-field NMR spectra are highly predictive when classifying EVOOs from other oils and perform comparably to those trained on high-field spectra. We demonstrated that variance was primarily driven by regions of the spectra arising from olefinic protons and ester protons from unsaturated fatty acids in models derived from data at both field strengths.
Language	English
Publishing date	2024-03-23
Publishing country	England
Document type	Journal Article
ZDB-ID	1073576-8
ISSN	1099-1565 ; 0958-0344
ISSN (online)	1099-1565
ISSN	0958-0344
DOI	10.1002/pca.3348
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Article ; Online: Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory.

Rettig, Adam / Shee, James / Lee, Joonho / Head-Gordon, Martin

Journal of chemical theory and computation

2022 Volume 18, Issue 9, Page(s) 5382–5392

Abstract: Optimizing orbitals in the presence of electron correlation, as in orbital-optimized second-order Møller-Plesset perturbation theory (OOMP2), can remove artifacts associated with mean-field orbitals such as spin contamination and artificial symmetry- ... ...

Abstract	Optimizing orbitals in the presence of electron correlation, as in orbital-optimized second-order Møller-Plesset perturbation theory (OOMP2), can remove artifacts associated with mean-field orbitals such as spin contamination and artificial symmetry-breaking. However, OOMP2 is known to suffer from divergent correlation energies in regimes of small orbital energy gaps. To address this issue, several approaches to amplitude regularization have been explored, with those featuring energy-gap-dependent regularizers appearing to be most transferable and physically justifiable. For instance, κ-OOMP2 was shown to address the energy divergence issue in, for example, bond-breaking processes while offering a significant improvement in accuracy for the W4-11 thermochemistry data set, and a parameter of κ = 1.45 was recommended. A more recent investigation of regularized MP2 with Hartree-Fock orbitals revealed that stronger regularization (i.e., smaller values of κ) than what had previously been recommended for κ-OOMP2 may offer huge improvements in certain cases such as noncovalent interactions while retaining a high level of accuracy for main-group thermochemistry data sets. In this study, we investigate the transferability of those findings to κ-OOMP2 and assess the implications of stronger regularization on the ability of κ-OOMP2 to diagnose strong static correlation. We found similar results using κ-OOMP2 for several main-group thermochemistry, barrier height, and noncovalent interaction data sets including both closed shell and open shell species. However, stronger regularization yielded substantially higher accuracy for open-shell transition-metal (TM) thermochemistry and is necessary to provide qualitatively correct spin symmetry breaking behavior for several large and electrochemically relevant TM systems. We therefore find a single κ value insufficient to treat all systems using κ-OOMP2.
Language	English
Publishing date	2022-09-01
Publishing country	United States
Document type	Journal Article
ISSN	1549-9626
ISSN (online)	1549-9626
DOI	10.1021/acs.jctc.2c00641
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Article: Exploring the Impact of Thermally Controlled Crustal Viscosity on Volcanic Ground Deformation

Head, Matthew / Hickey, James / Gottsmann, Joachim / Fournier, Nicolas

Journal of geophysical research. 2021 Aug., v. 126, no. 8

2021

Abstract: Volcanoes undergoing unrest often produce displacements at the ground surface, providing an important window to interpret the dynamics of the underlying magmatic system. The thermomechanical properties of the surrounding host rock are expected to be ... ...

Abstract	Volcanoes undergoing unrest often produce displacements at the ground surface, providing an important window to interpret the dynamics of the underlying magmatic system. The thermomechanical properties of the surrounding host rock are expected to be highly heterogeneous, with key physical parameters having a strong dependence on temperature. Deformation models that incorporate nonelastic rheological behaviors are therefore heavily reliant on the assumed thermal conditions, and so it is critical to understand how the thermomechanical crustal structure affects the observed deformation field. Here, we use a series of thermo‐viscoelastic Finite Element models to explore how variations in thermal constraints (i.e., reservoir temperature and background geothermal gradient) affect surface displacement patterns when using the Maxwell and Standard Linear Solid (SLS) viscoelastic configurations. Our results demonstrate a strong variability in the viscoelastic deformation response when changing the imposed thermal constraints, caused by the partitioning of deformation and the dissipation of induced stresses. When using the SLS rheology, we identify that cumulative long‐term displacements can vary by over 20%, relative to a reference model with a reservoir temperature of 900°C and background geothermal gradient of 30 K km⁻¹. The relative change increases to a maximum of 35% when thermal weakening of the Young's modulus is also considered. Contrastingly, the deformation patterns of the Maxwell rheology are governed by unbounded displacements and complete stress relaxation. Ultimately, we outline that uncertainties in the thermal constraints can have a significant impact on best‐fit source parameters (e.g., size and depth) and overpressure/volume‐change loading histories inferred from thermo‐viscoelastic models.
Keywords	deformation ; finite element analysis ; geophysics ; models ; modulus of elasticity ; research ; rheology ; stress relaxation ; temperature ; viscoelasticity ; viscosity
Language	English
Dates of publication	2021-08
Publishing place	John Wiley & Sons, Ltd
Document type	Article
Note	JOURNAL ARTICLE
ISSN	2169-9313
DOI	10.1029/2020JB020724
Database	NAL-Catalogue (AGRICOLA)

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