<i>Ab Initio</i> Valence Bond Molecular Dynamics: A Study of S_N2 Reaction Mechanisms by Miao Guo (1502092)

“…Taking the gas-phase S_N2 reaction as an example, a compact VB wave function gives reasonable accuracy with only 27 VB structures, compared to the full active space of 5292 VB structures. …”

Collaborative Research: Elements: Building an open-source DFT+eDMFT database for quantum materials by Subhasish Mandal (19417771)

“…However, most existing materials databases rely heavily on density functional theory (DFT), which often fails to capture the physics of quantum materials governed by strong electron correlations. …”

BiLSTM model structure diagram [30]. by Yuye Zou (22806476)

“…The model employs a sophisticated three-phase methodology: (1) decomposition through Variational Mode Decomposition (VMD) to extract multiple intrinsic mode functions (IMFs) from the original time series, effectively capturing its nonlinear and complex patterns; (2) optimization using a Chaotic Particle Swarm Optimization (CPSO) algorithm to fine-tune the Bi-directional Long Short-Term Memory (BiLSTM) network parameters, thereby improving both predictive accuracy and model stability; and (3) integration of predictions from both high-frequency and low-frequency components to generate comprehensive final forecasts. …”

VMD-CPSO-BiLSTM network structure. by Yuye Zou (22806476)

“…The model employs a sophisticated three-phase methodology: (1) decomposition through Variational Mode Decomposition (VMD) to extract multiple intrinsic mode functions (IMFs) from the original time series, effectively capturing its nonlinear and complex patterns; (2) optimization using a Chaotic Particle Swarm Optimization (CPSO) algorithm to fine-tune the Bi-directional Long Short-Term Memory (BiLSTM) network parameters, thereby improving both predictive accuracy and model stability; and (3) integration of predictions from both high-frequency and low-frequency components to generate comprehensive final forecasts. …”

Evolution of the averaged outlet density and computation time for an increasing number of kelvin cells. by Loris Ibarrart (15195203)

A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph o... by Christopher Smalley (19655662)

Data for "A multi-objective platform for autonomous property targeting and optimization of colloidal lead halide perovskite quantum dots" by Neal Munyebvu (19690954)

Epidemics on an activity driven network. by Samuel Cure (22250922)

The calcitron model and calcium-based plasticity rules. by Toviah Moldwin (10866708)

S1 Graphical abstract - by José M. Rivera-Arbeláez (12418512)

“…<div><p>Engineered heart tissues (EHTs) have shown great potential in recapitulating tissue organization, functions, and cell-cell interactions of the human heart <i>in vitro</i>. …”

Data-Driven Design of Random Heteropolypeptides as Synthetic Polyclonal Antibodies by Haisen Zhou (13017532)

“…By combining high-throughput synthesis of selenopolypeptide derivatives with algorithm-assisted optimization, we rapidly identified SpAbs targeting human interferon-α (IFN) and tumor necrosis factor-α (TNF-α) within 2 weeks. …”

Data-Driven Design of Random Heteropolypeptides as Synthetic Polyclonal Antibodies by Haisen Zhou (13017532)

“…By combining high-throughput synthesis of selenopolypeptide derivatives with algorithm-assisted optimization, we rapidly identified SpAbs targeting human interferon-α (IFN) and tumor necrosis factor-α (TNF-α) within 2 weeks. …”

Data-Driven Design of Random Heteropolypeptides as Synthetic Polyclonal Antibodies by Haisen Zhou (13017532)

“…By combining high-throughput synthesis of selenopolypeptide derivatives with algorithm-assisted optimization, we rapidly identified SpAbs targeting human interferon-α (IFN) and tumor necrosis factor-α (TNF-α) within 2 weeks. …”

Presentation of the DySCo framework. by Giuseppe de Alteriis (20846230)

“…Interestingly, these include the 3 most employed methods for dFC, i.e., sliding window correlation/covariance, co-fluctuation, approaches based on instantaneous phase. They all involve symmetric matrices. ii) DySCo proposes a unified mathematical formalism and a set of measures and algorithms to compute and analyse dFC matrices. …”

Daily expression of core clock genes in wild-type and <i>Clk</i>^<i>Δ</i>^<i>29</i> heads under 12:12 LD conditions. by Daniel J. Brady (20622465)

Adult eclosion rhythm is disrupted in <i>Clk</i>^<i>Δ29</i> under DD conditions. by Daniel J. Brady (20622465)

Rhythmic egg hatching is disrupted in <i>Clk</i>^<i>Δ29</i> under DD conditions. by Daniel J. Brady (20622465)

Landscape17 by Vlad Carare (22092515)

“…In general, there may be multiple transition states between two minima, and there may be gaps in the connection profile. The two-phase procedure is applied until a complete discrete path is obtained, using the missing connection algorithm to propose new pairs of minima for additional searches.…”

NanoDB: Research Activity Data Management System by Lorenci Gjurgjaj (19702207)

“…Cross-Platform Compatibility: Works on Windows, macOS, and Linux. In a Python environment or as an executable. Ease of Implementation: Using the flexibility of the Python framework all the data setup and algorithm can me modified and new functions can be easily added. …”

Code and Data for 'Fabrication and testing of lensed fiber optic probes for distance sensing using common path low coherence interferometry' by Radu Stancu (21165068)

“…Distance Sensing</p><p dir="ltr">Code and data to demonstrate extracting distance sensing data from A-scans and to generate Fig. 8 using the algorithm described in Fig. 7. Functions to generate distance measurements are in 'distance_sensing_utilities.py' and an example of how to use this on data in the 'data' folder is in 'distance_sensing_example.py', which generates Fig 8. …”