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DATASET

Training-input

dataset posted on 2025-03-24

Abhinav S. Raman
DATASET

raw-data

dataset posted on 2025-03-24

Abhinav S. Raman
DATASET

DP_models

dataset posted on 2025-03-24

Abhinav S. Raman
FIGURE

DFT contcar files

figure posted on 2025-03-23

Pingyi Feng
DATASET

Corvacrol classical MD simulation set

dataset posted on 2025-03-22

Vitaly V. Chaban
Model files, simulation process, setting and data

Model files, simulation process, setting and data

dataset posted on 2025-03-21

Weiwei Tian
Study on the Adsorption Behavior, Electronic and Gas-Sensing Properties of SF6 Decomposition Products on Co- and Ni-Modified g-C3N4 Monolayer Films

Study on the Adsorption Behavior, Electronic and Gas-Sensing Properties of SF6 Decomposition Products on Co- and Ni-Modified g-C3N4 Monolayer Films

dataset posted on 2025-03-21

jin ye
Supporting Information:"Optimal Descriptor Subset Search via Chemical information and Target Activity-Guided Algorithm for Antimicrobial Peptide prediction"

Supporting Information:"Optimal Descriptor Subset Search via Chemical information and Target Activity-Guided Algorithm for Antimicrobial Peptide prediction"

dataset posted on 2025-03-19

DATASET

Datasets for CO2 DA paper

dataset posted on 2025-03-18

Zhang
Use of quantum chemistry for the study of spectroscopic methods

Use of quantum chemistry for the study of spectroscopic methods

online resource posted on 2025-03-18

SOFTWARE

The Anisotropic Force-Matching Coarse-Graining data files

software posted on 2025-03-18 in The University of Adelaide

Thi Lan Huong Nguyen
Permanent
FILES UNDER EMBARGO

Research data for "Valence Delocalization and Slow Magnetic Relaxation in Mixed-valence, Trinuclear Lanthanide Clusters with Ln-Ln bonding"

dataset posted on 2025-03-17 in University of Manchester

Nicholas Chilton
SOFTWARE

SevenNet_MF_ompa

software posted on 2025-03-17

SOFTWARE

SevenNet_omat

software posted on 2025-03-17

DATASET

Unveiling Cas8 dynamics and regulation in a transposon-encoded Cascade-TniQ Complex

dataset posted on 2025-03-16

collection:
Artificial Intelligence and Applied Maths in Natural Sciences (Software Collection)

posted on 2025-03-15

Huan Liu
DATASET

Supporting Data for “Revealed Preferential Short-Range Anion Ordering in Disordered RbM2O5F (M = Nb, Ta) Pyrochlore-Type Oxyfluorides”

dataset posted on 2025-03-12

DATASET

The effect of π-extension on the isomerization of hemithioindigo photoswitches

dataset posted on 2025-03-12

Stefano Crespi
DATASET

Final_lists

dataset posted on 2025-03-11

Cameron Cook
Data for: "Theoretical and Experimental Studies of Molecular Interactions Between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing"

Data for: "Theoretical and Experimental Studies of Molecular Interactions Between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing"

dataset posted on 2025-03-11 in The University of Sheffield

DATASET

Zn-graphene capacitor with redox bio-ionic liquid

dataset posted on 2025-03-11 in Brunel University London

Abhishek Lahiri
DATASET

PMTransformer pre-trained model

dataset posted on 2025-03-11

DATASET

G-SchNet for THz Radiation Detection

dataset posted on 2025-03-10

Permanent
FILES UNDER EMBARGO

Polydopamine in Ionic Liquids: Bridging Experiment and Computation for Structural Elucidation

thesis posted on 2025-03-09 in Monash University

Sophie Annabelle Crouch
<b>Water Mediated Synthesis and Anticancer Evaluation of Oxindole-embedded Chalcone Hybrids: Insights from Computational Studies and A549 Cell Line Assay</b>

Water Mediated Synthesis and Anticancer Evaluation of Oxindole-embedded Chalcone Hybrids: Insights from Computational Studies and A549 Cell Line Assay

dataset posted on 2025-03-09

DATASET

Trajetories, parameters and global analysis data with clustering results for computational evaluation of the binding of activated ribonucleotides in nonenzymatic RNA template copying

dataset posted on 2025-03-07

DATASET

Scripts and results

dataset posted on 2025-03-06

Bizhu Zhang
DATASET

MPtrj_jsonl

dataset posted on 2025-03-06

yalin liu

collection:
Data supporting "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

posted on 2025-03-04 in King's College London

MODEL

Reduced density matrices

model posted on 2025-03-04 in King's College London

DATASET

Data supporting Figure 7 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

dataset posted on 2025-03-04 in King's College London

DATASET

Data supporting Figure 6 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

dataset posted on 2025-03-04 in King's College London

DATASET

Data supporting Figure 5 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

dataset posted on 2025-03-04 in King's College London

DATASET

Data supporting Figure 3 and 4 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

dataset posted on 2025-03-04 in King's College London

DATASET

Data supporting Figure 2 of "Simple Fermionic backflow states via a systematically improvable tensor decomposition"

dataset posted on 2025-03-04 in King's College London

DATASET

DAC-SIM

dataset posted on 2025-03-04

DATASET

Output for Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph

dataset posted on 2025-03-04

POSTER

Chinese Eight Diagrams’ Matrix Arithmetic and Applied Maths

poster posted on 2025-03-02

Huan Liu
JOURNAL CONTRIBUTION

量子化学与人工智能三维建模（英文）

journal contribution posted on 2025-03-02

Huan Liu
SOFTWARE

SLICE_docker_image_v11

software posted on 2025-03-01

Hang Xiao