Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations by Dávid Mester (6983864)

Subjects:

Cinacalcet administered early in the inactive phase markedly decrease parathyroid Ki-67 index. by Søren Egstrand (10906087)

Significantly Enriched Pathways. by Jiyong Zhang (2498740)

Subjects:

Significant resting-state functional network metrics. by Arpana Gupta (454689)

The level of miRNA 221 in the myocardium of MIRI mice was decreased. by Hongyu Li (1332669)

Subjects:

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory by Aleksandr O. Lykhin (6112442)

Subjects:

Decrease of injuries. by Petr Fulin (8380320)

Subjects:

Transcorrelated Theory with Pseudopotentials by Kristoffer Simula (21353082)

Subjects:

Map of Pakistan with marked Punjab province. by Sumaira Sumaira (21453523)

Decrease of admissions and lead diagnoses. by Petr Fulin (8380320)

Subjects:

Monte Carlo illustrations of classical Extreme Value Theory results: Mean Excess Functions. by Nassim Dehouche (10813576)

Sensitivity analyses of seroprevalence with the largest sample size study omitted. by Yu Zhou (89766)

Chronic colitis induces marked changes in protein expression in the adult heart and blood. by Yanbo Tang (11457519)

Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy by Leonardo A. Cunha (3621176)

“…Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects to study K-edge spectra of third period elements. …”

Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy by Leonardo A. Cunha (3621176)

“…Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects to study K-edge spectra of third period elements. …”

Significant relationships between QOL measures on infusion day and day 7. by Jordan K. Abbott (8934239)

Subjects:

Generalizable improvement of QOL measures on day 7 vs. infusion day. by Jordan K. Abbott (8934239)

Subjects:

Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination by Hayoung Yu (6415469)

Subjects:

Flexible Iron Clusters Promoting Ammonia Synthesis: A Density Functional Theory Prediction by Qiantong Meng (19853094)

“…This study investigates the catalytic performance of flexible iron clusters embedded in two-dimensional carbon–nitrogen materials for ammonia synthesis. Using density functional theory and <i>ab initio</i> molecular dynamics simulations, we demonstrate that the structural flexibility of these clusters significantly enhances their catalytic activity. …”

Flexible Iron Clusters Promoting Ammonia Synthesis: A Density Functional Theory Prediction by Qiantong Meng (19853094)

“…This study investigates the catalytic performance of flexible iron clusters embedded in two-dimensional carbon–nitrogen materials for ammonia synthesis. Using density functional theory and <i>ab initio</i> molecular dynamics simulations, we demonstrate that the structural flexibility of these clusters significantly enhances their catalytic activity. …”