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QMOF Database

QMOF Database

dataset posted on 2025-01-16

Andrew RosenAndrew Rosen
DATASET

all_calculations_complete.zip

dataset posted on 2025-01-14

Congqing YangCongqing Yang
<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

DATASET

PAF64 database

dataset posted on 2025-01-06

Amir KartonAmir Karton
DATASET

irml_mfo

dataset posted on 2025-01-03

Ding PengDing Peng
<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 QuiñonezHéctor Manuel Quezada Quiñonez
Permanent
FILES UNDER EMBARGO

Development and application of theoretical techniques towards large-scale calculations and bulk simulations of ionic liquids

thesis posted on 2024-12-16 in Monash University

PETER HALATPETER HALAT

collection:
Adaptation of DNA to Protein Binding Revealed by Spectroscopy and Molecular Simulation

posted on 2024-12-12

van Heeschvan Heesch
DATASET

SI data for: Size-transferable prediction of excited state properties for molecular assemblies with machine-learned exciton model

dataset posted on 2024-12-11

Fangning RenFangning Ren
Dark Matter and Dark Energy = AXION PARTICLE+-

Dark Matter and Dark Energy = AXION PARTICLE+-

preprint posted on 2024-12-07

Stylianos TouloumidisStylianos Touloumidis
A Unified Framework Bridging Quantum Mechanics, Relativity, and Thermodynamics: A Novel Equation.

A Unified Framework Bridging Quantum Mechanics, Relativity, and Thermodynamics: A Novel Equation.

preprint posted on 2024-12-05

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

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

preprint posted on 2024-11-29

Anthony JordonAnthony Jordon
9months
30days
FILES UNDER EMBARGO

Coordinates.zip

journal contribution posted on 2024-11-21

Maria Joaquina Beltran LeivaMaria Joaquina Beltran Leiva
"Superconductor Problem Solved: Application of the Extended Navier-Stokes Equation"

"Superconductor Problem Solved: Application of the Extended Navier-Stokes Equation"

presentation posted on 2024-11-21

Stylianos TouloumidisStylianos Touloumidis
DATASET

Hydrolysis Datasets from HEPOM paper.

dataset posted on 2024-11-19

DATASET

QM40: A More Realistic QM Dataset for Machine Learning in Molecular Science

dataset posted on 2024-11-13

Ayesh Madushanka Mahamada KalapuwageAyesh Madushanka Mahamada Kalapuwage
Estimation d’erreur et optimisation de méthodes numériques pour la théorie de la fonctionnelle de densité (DFT)

Estimation d’erreur et optimisation de méthodes numériques pour la théorie de la fonctionnelle de densité (DFT)

journal contribution posted on 2024-11-11

TAHA BAMHAOUTETAHA BAMHAOUTE
DATASET

CaM, PKA and DNA polymerase Iota: structures with various ions

dataset posted on 2024-11-05

Ran FriedmanRan Friedman
<b>*****The Theoretical Completion of the Max-Planck Energy Formula*****</b>

*****The Theoretical Completion of the Max-Planck Energy Formula*****

presentation posted on 2024-11-04

Stylianos TouloumidisStylianos Touloumidis
DATASET

Benchmarking Density Functional Methods for Accurate Prediction of Ground and Excited State Reduction and Oxidation Potentials of Organic Photoredox Catalysts

dataset posted on 2024-11-04

9months
10days
FILES UNDER EMBARGO

Theoretical and Computational Chemistry of Polyhedral Oligomeric Silsesquioxanes-based Adsorbents

thesis posted on 2024-11-01 in Monash University

Fang Yu LeongFang Yu Leong
DATASET

Graph-based deep learning models for thermodynamic property prediction: The interplay between target definition, data distribution, featurization, and model architecture

dataset posted on 2024-10-30

DATASET

Dataset_Anti-Ebola Therapeutics and Rational Drug Design

dataset posted on 2024-10-29

Jonas OliveiraJonas Oliveira
SOFTWARE

ORCA input files

software posted on 2024-10-28

yengtseng wangyengtseng wang
Discovery of Nexilon (Nx) A Theoretically predicted Atom with Unique Properties (UPDATED)

Discovery of Nexilon (Nx) A Theoretically predicted Atom with Unique Properties (UPDATED)

journal contribution posted on 2024-10-19

Ahmad HassanAhmad Hassan
<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 PrzybyłekMaciej 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 KartonAmir Karton
DATASET

Data from "Development of AMBER-Compliant Transferable Force Field Parameters for Polytetrafluoroethylene"

dataset posted on 2024-10-05

Orhan KayaOrhan Kaya
DATASET

TranSpec

dataset posted on 2024-10-01

Wei HuWei Hu
DATASET

jb_cu-LMe2-vycl_oxadd_ts_1.xyz

dataset posted on 2024-09-28

Gennadij LatyshevGennadij Latyshev
Dielectronic Interparticle Coulombic Electron Capture

Dielectronic Interparticle Coulombic Electron Capture

figure posted on 2024-09-28

Elena M. JahrElena M. Jahr
Resonant Interparticle Coulombic Electron Capture

Resonant Interparticle Coulombic Electron Capture

figure posted on 2024-09-28

Elena M. JahrElena M. Jahr
Electron Transfer in Interparticle Coulombic Electron Capture

Electron Transfer in Interparticle Coulombic Electron Capture

figure posted on 2024-09-28

Elena M. JahrElena M. Jahr
Structural Modeling of Disordered Inorganic Oxyfluorides by Coupling Solid State NMR and DFT

Structural Modeling of Disordered Inorganic Oxyfluorides by Coupling Solid State NMR and DFT

presentation posted on 2024-09-26

Modélisation Structurale de Fluorures Inorganiques Désordonnés

Modélisation Structurale de Fluorures Inorganiques Désordonnés

poster posted on 2024-09-26

Towards a Complete Structural Description of Disordered Inorganic Fluorides: the Crucial Role of Solid State NMR and DFT Calculations

Towards a Complete Structural Description of Disordered Inorganic Fluorides: the Crucial Role of Solid State NMR and DFT Calculations

presentation posted on 2024-09-26

Ouail ZakaryOuail Zakary
Structural Modeling of O/F Correlated Disorder in NbOF<sub>3</sub> and TaOF<sub>3</sub>

Structural Modeling of O/F Correlated Disorder in NbOF3 and TaOF3

presentation posted on 2024-09-26

Efficient and Accurate Local Equivariant Deep Neural Network Interatomic Potential for Large-Scale Porous Liquids Simulations

Efficient and Accurate Local Equivariant Deep Neural Network Interatomic Potential for Large-Scale Porous Liquids Simulations

presentation posted on 2024-09-26

Scalable, Accurate and Data-Efficient Machine Learning Potential Models for Realistic Simulations of Porous Materials

Scalable, Accurate and Data-Efficient Machine Learning Potential Models for Realistic Simulations of Porous Materials

presentation posted on 2024-09-26

Combining Molecular Dynamics with Deep Neural Network Architectures for Realistic Simulations of Porous Liquids

Combining Molecular Dynamics with Deep Neural Network Architectures for Realistic Simulations of Porous Liquids

poster posted on 2024-09-26