Theoretical and computational chemistry

sort by:

Data for QiankunNet-BF

dataset posted on 2025-12-04

Natural Origins — Space Units, Hydrogen Scale, Probe, and Field Equations

Natural Origins — Space Units, Hydrogen Scale, Probe, and Field Equations

thesis posted on 2025-11-28

rare_earth_complexes_data.zip

dataset posted on 2025-11-21

Dataset for "Overfitting by design: neural network density functionals for water"

dataset posted on 2025-11-19

<b>Hydrogen Scale — Unifying Classical Mechanics, Electromagnetism, and Quantum Mechanics</b>

<b>Hydrogen Scale — Unifying Classical Mechanics, Electromagnetism, and Quantum Mechanics</b>

thesis posted on 2025-11-18

QMOF Database

dataset posted on 2025-11-15

<b><i>The Apeiron Nexus: Conscious Resonance, Cosmic Mind, the Engineered Afterlife, and </i></b><b>Synthetic Souls</b><b>:</b> <i>A Sequel to The Apeiron’s Identity: Quantum Physics of Consciousness and Post-Mortality Engineering</i>

<b><i>The Apeiron Nexus: Conscious Resonance, Cosmic Mind, the Engineered Afterlife, and </i></b><b>Synthetic Souls</b><b>:</b> <i>A Sequel to The Apeiron’s Identity: Quantum Physics of Consciousness and Post-Mortality Engineering</i>

book posted on 2025-11-05

Fluoroquionolones and their complexes with metal ions, studied with density functional theory

dataset posted on 2025-11-03

RELATIONAL QUANTUM ENTROPY THEORY (RQE)

RELATIONAL QUANTUM ENTROPY THEORY (RQE)

poster posted on 2025-11-02

Francesco Mappa

Data for: Breakdown and salvation of statistical rate theory in biomolecular photoinduced electron transfer

dataset posted on 2025-11-01

Code and Data: On the path integral electronic normal modes of the MMST representation of nonadiabatic dynamics

dataset posted on 2025-10-29 in University College London

Prime Weights and Spectra

Prime Weights and Spectra

preprint posted on 2025-10-26

The Riemann Cut: Yoonseong's Judgment on the Existential Impossibility of the Riemann Hypothesism

The Riemann Cut: Yoonseong's Judgment on the Existential Impossibility of the Riemann Hypothesism

conference contribution posted on 2025-10-24

Chronus Quantum Preview

software posted on 2025-10-22

Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians

dataset posted on 2025-10-20

Wave Physics-Based Explanation of the Anomalous Heating of Stellar Coronae v.2

Wave Physics-Based Explanation of the Anomalous Heating of Stellar Coronae v.2

preprint posted on 2025-10-19

Beyond Collapse: A QRM Solution to the Measurement Problemwith Micro-Priority

Beyond Collapse: A QRM Solution to the Measurement Problemwith Micro-Priority

preprint posted on 2025-10-19

Biotransformation of 1-nitro-2-phenylethane ¿ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis

Biotransformation of 1-nitro-2-phenylethane ¿ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis

journal contribution posted on 2025-10-16

Nonlinear optical response of a-terpinolene and ß-phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction

Nonlinear optical response of a-terpinolene and ß-phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction

journal contribution posted on 2025-10-16

The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules

The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules

journal contribution posted on 2025-10-16

Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis

Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis

journal contribution posted on 2025-10-16

Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects

Theoretical and experimental study of a new antioxidant xanthone: Solvent and intramolecular hydrogen bond effects

journal contribution posted on 2025-10-16

Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis

Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis

journal contribution posted on 2025-10-16

Synthesis, Biotransformation, Characterization, and DFT Study of Organic Azachalcone Dyes and Secondary Metabolites with Biological and Conformation Dependence of Dipolar-Octupolar NLO Responses

Synthesis, Biotransformation, Characterization, and DFT Study of Organic Azachalcone Dyes and Secondary Metabolites with Biological and Conformation Dependence of Dipolar-Octupolar NLO Responses

journal contribution posted on 2025-10-16

Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications

Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applications

journal contribution posted on 2025-10-16

Using proton abstraction as a nonlinear optical amplifier in xanthone-based molecules: A DFT perspective

Using proton abstraction as a nonlinear optical amplifier in xanthone-based molecules: A DFT perspective

journal contribution posted on 2025-10-16

Motif Code Theory-Consciousness Unification

Motif Code Theory-Consciousness Unification

preprint posted on 2025-10-12

Files for Training/Inferencing Mixture-of-Experts Transformers for Deorbitalized Meta-GGA Density Functionals

dataset posted on 2025-10-10

Research data for: "Electron and Nuclear Spin Dynamics of a Lanthanide Complex in Solution"

dataset posted on 2025-10-01 in University of Manchester

Nicholas Chilton

Static code repository for "Multi-level Quantum-Informed Graph Neural Networks for Resolving Properties of Transition Metal Complexes"

software posted on 2025-09-30

JOURNAL CONTRIBUTION

DENSE SENSE : A novel approach utilizing an electron density augmented machine learningparadigm to understand a complex odour landscape

journal contribution posted on 2025-09-29

The Fabric Paradigm: Fundamental Axioms and Equations

The Fabric Paradigm: Fundamental Axioms and Equations

preprint posted on 2025-09-28

Helical Emergence in Alanine Dipeptide Under Spindle Tori Dynamics

Helical Emergence in Alanine Dipeptide Under Spindle Tori Dynamics

preprint posted on 2025-09-27

the theory of infinity

the theory of infinity

dataset posted on 2025-09-17

hassene derrouiche

Apeiron Field Theory Postulates

Apeiron Field Theory Postulates

online resource posted on 2025-09-09

Supporting data for High-Accuracy Dataset Generation and Machine Learning Enhancement of Density Functional Theory

dataset posted on 2025-09-09 in HKU Data Repository

Apeiron's Identity: Quantum Physics Of Consciousness And Post Mortality Engineering Full Book

Apeiron's Identity: Quantum Physics Of Consciousness And Post Mortality Engineering Full Book

book posted on 2025-09-08

<b>CMCDS DATASET</b>

dataset posted on 2025-09-06

Research data for: <b><i>Ab initio</i></b><b> electronic structure calculations of single-molecule magnets; a practical guide</b>

dataset posted on 2025-09-02 in University of Manchester

Nicholas Chilton

Fullerene Dataset for paper "Extrapolating Beyond C60: Advancing Prediction of Fullerene Isomers with FullereneNet"

dataset posted on 2025-08-19