Extending Orbital-Optimized Density Functional Theory to L‑Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory by Richard Kang (12097082)

“…Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. …”

Shear stress-strain responses of the reticulocyte membrane at decreased connectivity of the cytoskeleton. by He Li (176971)

Statistically-significant cytokine changes between the pre-infusion and post-infusion blood draws plot of the mean (dot) and confidence interval (whiskers) for the coefficients of... by Jordan K. Abbott (8934239)

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Adsorption Site Screening on a PGM-Free Electrocatalyst: Insights from Grand Canonical Density Functional Theory by Jacob M. Clary (9537577)

“…Despite previous density functional theory (DFT) modeling of this class of catalysts, the effect of the self-consistent applied potential and relevance of competing adsorbates to the ORR are still not well understood. …”

Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations by Alexander Hoffman (5570567)

“…This study compares and evaluates multiple orthorhombic silicalite MFI framework structures using periodic density functional theory (DFT) calculations implemented with a wide range of exchange–correlation functionals and dispersion-correction schemes. …”

Conceptual model: Resource Dependence Theory (RDT). by Pierre K. Alexandre (17846969)

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Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark by Andrea Kreppel (5006771)

“…The results show that range-separated RPA performs stably over the broad range of molecular chemistry included in the GMTKN55 set. It improves significantly over semilocal DFT but it is still less accurate than modern dispersion corrected double-hybrid functionals. …”

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program by Madushanka Manathunga (1494862)

“…The acceleration gained in density functional theory calculations from a single V100 GPU significantly exceeds that of a modern CPU with 40 cores running in parallel.…”

Sacrificing Surfactants to Improve Oil Recovery: A Fluid Density Functional Theory Study by Zheng Xu (162992)

“…This work employs fluid density functional theory (FDFT) to investigate the competitive adsorption mechanism of surfactants and asphaltenes on rock interfaces. …”

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions by Leonard R. Maurer (11462929)

“…Due to the principle lack of systematic improvement possibilities of density functional theory, careful assessment of the performance of density functional approximations (DFAs) on well-designed benchmark sets, for example, for reaction energies and barrier heights, is crucial. …”

Time-Dependent Density Functional Theory for X‑ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response by John M. Herbert (1234449)

“…We simulate X-ray absorption spectra at elemental K-edges using time-dependent density functional theory (TDDFT) in both its conventional linear-response implementation and its explicitly time-dependent or “real-time” formulation. …”

Convergence curve of shift function. by Yong Gao (29929)

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Test functions and convergence thresholds. by Yong Gao (29929)

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Statistically significant correlations between the α-Synuclein species and the lipids studied in controls. by Marina Moraitou (14564407)

Spatial information is significantly decreased in dCA1 and vCA1 in APP/PS1 mice. by Udaysankar Chockanathan (18510288)

“…The spatial information in dCA1 was significantly larger than circularly shuffled spike trains with similar mean firing rates for C57BL/6 mice (mean ± std: empirical = 0.132 ± 0.048, shuffled = 0.124 ± 0.035, p < 0.001, two-sided Wilcoxon rank-sum test, n_empirical = 305 units from 5 recording sessions, n_shuffled = 30500 simulated units from 5 recording sessions), but not for APP/PS1 mice (mean ± std: empirical = 0.128 ± 0.051, shuffled = 0.123 ± .047, p = 0.39, two-sided Wilcoxon rank-sum test, n_empirical = 180 units from 4 recording sessions, n_shuffled = 18000 simulated units from 4 recording sessions). …”

Benchmark functions. by Wei Liu (20030)

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A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory by Riddhish Pandharkar (7345616)

“…We propose a hybrid multiconfiguration pair-density functional theory (HMC-PDFT) that is a weighted average of complete-active-space self-consistent-field (CASSCF) and multiconfiguration pair-density functional theory (MC-PDFT) energies with a semiempirical parameter to control the fraction of CASSCF energy. …”

Executive Function and Theory of Mind in Children Living in Poverty: A Short-term Longitudinal Study by Rong Huang (298496)

“…<p>The early childhood years are critical for developing executive function (EF) and theory of mind (ToM). Prior literature suggests a robust relationship between EF and ToM; however, this relationship has seldom been investigated in children living in poverty. …”

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory by Riddhish Pandharkar (7345616)

“…We propose a hybrid multiconfiguration pair-density functional theory (HMC-PDFT) that is a weighted average of complete-active-space self-consistent-field (CASSCF) and multiconfiguration pair-density functional theory (MC-PDFT) energies with a semiempirical parameter to control the fraction of CASSCF energy. …”

Comparison results of dynamic shift functions. by Yong Gao (29929)

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