Theoretical and computational chemistry

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Oscillatory Field Genesis: The Emergent Architecture of Spacetime, Matter, and Memory

dataset posted on 2025-05-05

Drippy Stone

Manuscript FAM22 for submission.docx

dataset posted on 2025-04-30

Mehmet Bilen

E=mc^2, Salt, and Stardust_.pdf

dataset posted on 2025-04-20

devon tibby

DATASET

data for "gating crosstalk in potassium channels"

dataset posted on 2025-04-09

DATASET

Domain-specific corpora for Word2vec model training - materials science, chemistry, and physics

dataset posted on 2025-04-07

Jana Radakovic

DATASET

Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation

dataset posted on 2025-04-04

Andres Bran

ChemFuncT Interactive Directed Graph Demo

media posted on 2025-04-01

E. Tyler Carr

DATASET

How repair proteins identify DNA damage in the nucleosome

dataset posted on 2025-03-30

Fabrizio Cleri

DATASET

Data for Structural bias in three-dimensional autoregressive generative machine learning of organic molecules

dataset posted on 2025-03-25

Abiogenesis and Accelerated Eukaryogenesis

preprint posted on 2025-03-25

Mu Meson

DATASET

Data for "DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis"

dataset posted on 2025-03-20

SOFTWARE

The Anisotropic Force-Matching Coarse-Graining data files

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

Thi Lan Huong Nguyen

Fourie Phenomenon

journal contribution posted on 2025-03-04

Martin Fourie

NT3, NT6, NT9: A Novel Classification of the Periodic Table Inspired by Nikola Tesla’s Universal Key

online resource posted on 2025-02-16

Anna Towan

DATASET

Generating Ionic Liquids for CO2 Capture with LLM

dataset posted on 2025-01-10

Adroit Fajar

<b>Definitive Proof of the Riemann Hypothesis and the</b><b>Distribution of Prime Numbers</b>

Definitive Proof of the Riemann Hypothesis and theDistribution of Prime Numbers

preprint posted on 2025-01-08

Harmonic Fractional Language (HFL): Redefining Computation with Theoretical Framework, Proof, & Python Implementation

preprint posted on 2025-01-04

Anthony Jordon

<b>Resolution of the Riemann Hypothesis and </b><b> the Hilbert-Pólya Conjecture</b>

Resolution of the Riemann Hypothesis and the Hilbert-Pólya Conjecture

preprint posted on 2024-12-29

Héctor Manuel Quezada Quiñonez

A Rigorous Proof of the Collatz Conjecture Using the Theoretical Harmonic Resonance Field Model (THRFM): Validating Convergence and Eliminating Cycles

preprint posted on 2024-12-21

Anthony Jordon

Gaia's Equations for Life: Unified Equations for Modeling the Dynamics of Biological and Ecological Systems

preprint posted on 2024-12-16

Anthony Jordon

DATASET

(Supplementary Files) Repurposing Pheophorbide a as an Antiviral Molecule for Targeting a Stable Region in the Human papillomavirus type 16 Genome

dataset posted on 2024-12-14

Ragip Soner Silme

DATASET

Drug Release Nanoparticle Systems Design:Dataset Compilation and Machine Learning Modeling

dataset posted on 2024-12-02

Harmonic Fractal Seed (HFS): A Framework for Adaptive Intelligence and Beyond

preprint posted on 2024-11-29

Anthony Jordon

DATASET

GDB9-W1-F12 database of CCSD(T)/CBS total atomization energies for 3366 organic species from W1-F12 theory.

dataset posted on 2024-11-26

Amir Karton

DATASET

samples_gs.zip

dataset posted on 2024-11-21

Ugur Tepe

DATASET

This is the dataset associated with the paper “Decoupled peak property learning for efficient andinterpretable ECD spectra prediction”.

dataset posted on 2024-11-15

[ARTICLE] Spin-based Atomic Periodic Model — Beyond the Periodic Table (Canadian Journal of Applied Physics Research / 2024)

journal contribution posted on 2024-11-07

Luis Teia

DATASET

X2-GNN data

dataset posted on 2024-11-06

湛丰王

Revisiting the Collatz Conjecture: The Number 1 as a Masked 3

dataset posted on 2024-10-31

Stylianos Touloumidis

<b>Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation</b>

Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation

journal contribution posted on 2024-10-16

Maciej Przybyłek

<b>Nondynamical correlation effects in multidimensional</b><b> </b><b>potential energy curves of prototypical hydrocarbons</b>

Nondynamical correlation effects in multidimensional potential energy curves of prototypical hydrocarbons

dataset posted on 2024-10-11

Amir Karton

Development of Quantum Chemical Methods for Studying Intermolecular Interactions in Molecular Crystals and Organic Compounds

thesis posted on 2024-09-04 in Monash University

Anh Nguyen

Machine learning algorithms to optimize the properties of bio-based poly(butylene succinate-co- butylene adipate) nanocomposites withcarbon nanotubes

journal contribution posted on 2024-08-30

Optimization of mechanical properties of multiscale hybrid polymer nanocomposites: A combination of experimental and machine learning techniques

journal contribution posted on 2024-08-30

DATASET

input.tar.xz

dataset posted on 2024-08-22

Hajr-e-Aswad (Black Rock of Kaaba) Image Collection for Scientific Analysis - 300 DPI + 100 Image Microgrid w/ Upscaled Resolution

figure posted on 2024-06-20

DATASET

Simulation Data for Wild-Type and its Q108P mutation of CHCHD-10

dataset posted on 2024-06-07

DATASET

GPT synthesized narratives for materials science

dataset posted on 2024-06-04

YANG JEONG PARK

DATASET

ChEMBL with GNN preds and Eli Lilly

dataset posted on 2024-05-29

<b>Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen</b>

Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen

journal contribution posted on 2024-05-14

Maciej Przybyłek