Theoretical and computational chemistry

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Revealing Li-ion Stage reaction in Graphite via Machine-Learning Interatomic Potential and Genetic Algorithm

dataset posted on 2025-12-12

HTS_coating-materials

dataset posted on 2025-12-12

Hydrolysis-argyrodite

dataset posted on 2025-12-12

指南针力场

dataset posted on 2025-12-11

collection:
On the electronic path integral normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics: data, code and supplementary material

posted on 2025-12-10 in University College London

Mettle trained_models

dataset posted on 2025-12-09

Mettle processed_dataset

dataset posted on 2025-12-09

Enhancing First Year Geodetic Engineering Students’ Unit Conversion Skills Through Board Games

Enhancing First Year Geodetic Engineering Students’ Unit Conversion Skills Through Board Games

journal contribution posted on 2025-12-08

BindingDB

dataset posted on 2025-12-05

Mechanistic Insights into Nanobody-Based Quenchbody Sensing via Structural Modeling and Molecular Simulations

Mechanistic Insights into Nanobody-Based Quenchbody Sensing via Structural Modeling and Molecular Simulations

dataset posted on 2025-12-05

Data for QiankunNet-BF

dataset posted on 2025-12-04

<b>QSPR Study on the Maximum Absorption Wavelength of Indoline Dyes by Using Random Forest Algorithm</b>

dataset posted on 2025-12-04

FILES UNDER EMBARGO

Enhanced Li-ion diffusion improves N2-to-NH3 current efficiency at 100 mA cm-2

dataset posted on 2025-12-04

<b>Mechanistic studies on rocket fuels via quantum chemical calculations, identification of hydrocarbons in Jet A via GC×GC/TOF mass spectrometry, and detection of isomers via laser-induced acoustic desorption/molecular rotational resonance spectroscopy</b>

<b>Mechanistic studies on rocket fuels via quantum chemical calculations, identification of hydrocarbons in Jet A via GC×GC/TOF mass spectrometry, and detection of isomers via laser-induced acoustic desorption/molecular rotational resonance spectroscopy</b>

thesis posted on 2025-12-03 in Purdue University Graduate School

Caroline Elizabeth Rowell

<b>File 1 — Training Dataset (PubChem + ChEMBL)</b><b> for Dr Lungker</b>

dataset posted on 2025-12-02

Understanding buffering - a charge-balance approach

Understanding buffering - a charge-balance approach

software posted on 2025-12-01

Supplementary Dataset for "Evaluating Participation Modes in Peracetylated Glycosyl Cations"

dataset posted on 2025-12-01

Main+SI plotting data

figure posted on 2025-12-01

USPTO-ST

dataset posted on 2025-12-01

Optimized coordinates of ILs

dataset posted on 2025-12-01

GNN with threshold optimization (MDPI molecules)

software posted on 2025-11-30

Checkpoints to (lightning) model

dataset posted on 2025-11-28

Datasets including CrossDocked2020 and KinoData-3D

dataset posted on 2025-11-28

ReaxNet pretrained model

dataset posted on 2025-11-27

Stereoselective [2+2] Cycloadditions

dataset posted on 2025-11-26

Pyrrole Dataset

dataset posted on 2025-11-26 in University College London

Research data for "Modelling Electric Field Control in a 4f Molecular Qudit with Hyperfine Coupling"

dataset posted on 2025-11-25 in University of Manchester

Nicholas Chilton

Hybrid BiLSTM-RF Framework for Lithium-ion Battery State of Health and RUL Prediction

Hybrid BiLSTM-RF Framework for Lithium-ion Battery State of Health and RUL Prediction

poster posted on 2025-11-22

Quantum Mechanical calculation outputs for "Interplay Between Aromaticity and Triplet Photochemistry: π-Tropology and Positional Effects on the Triplet Behaviors of Pro-Aromatic Thioamides"

Quantum Mechanical calculation outputs for "Interplay Between Aromaticity and Triplet Photochemistry: π-Tropology and Positional Effects on the Triplet Behaviors of Pro-Aromatic Thioamides"

dataset posted on 2025-11-21

Dataset associated with paper "Determining the optimal heparin binding domain distance in VEGF165 using umbrella sampling simulations for optimal dimeric aptamer design"

dataset posted on 2025-11-21

rare_earth_complexes_data.zip

dataset posted on 2025-11-21

JOURNAL CONTRIBUTION

Dissociation kinetics of G proteins from G protein–coupled receptors and effects of allosteric modulation

journal contribution posted on 2025-11-20

Data for figure 2-4 for the paper "Molecular deep learning at the edge of chemical space".

Data for figure 2-4 for the paper "Molecular deep learning at the edge of chemical space".

journal contribution posted on 2025-11-20

Tri-nuc project MD simulation trajectories

dataset posted on 2025-11-20

run_script

dataset posted on 2025-11-19

Watching the Elusive: Elucidation of Transient Events in Molecular Dynamics Simulations

Watching the Elusive: Elucidation of Transient Events in Molecular Dynamics Simulations

thesis posted on 2025-11-18 in Monash University

Herodion Adiwignyo Hartono

Dataset for Exploring the vast landscape of Stable Materials for CO(2)RR

model posted on 2025-11-18 in Technical University of Denmark

<b>Tau Degradome Foundation Atlas</b>

<b>Tau Degradome Foundation Atlas</b>

dataset posted on 2025-11-17 in University College London

XYZ files for Chapter 3 "Organocatalytic Isomerization of <i>exo</i>- to <i>endo</i>-Vinylene Carbonates" in the PhD thesis of Philipp Dominik Engel, University of Heidelberg, CaRLa.

thesis posted on 2025-11-17

XYZ files for the mechanistical studies in Chapter 6 "Ligand-controlled Chemodivergent Bismuth Catalysis" in the PhD thesis of Philipp Dominik Engel, University of Heidelberg, CaRLa.

thesis posted on 2025-11-17