Theoretical and computational chemistry

RSS feed

AllSEARCH

sort by:

DATASET

Source Data of "Theoretical Framework for Confined Ion Transport in Two-dimensional Nanochannels"

dataset posted on 2025-05-07

DATASET

Output_Carbenes_2025.rar

dataset posted on 2025-05-07

DATASET

xTB_dataset (with log files)

dataset posted on 2025-05-06

Maxime Ferrer

DATASET

DFT_dataset (with logs; M06-2X/def2-TZVP)

dataset posted on 2025-05-06

Maxime Ferrer

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

dataset posted on 2025-05-05

Drippy Stone

SOFTWARE

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

software posted on 2025-05-05

DATASET

Suitable DA reactions (xTB geometries, DeepReaction energies)

dataset posted on 2025-05-05

Maxime Ferrer

DATASET

DFT_dataset (M06-2X/def2-TZVP)

dataset posted on 2025-05-05

Maxime Ferrer

DATASET

xTB_dataset

dataset posted on 2025-05-05

Maxime Ferrer

DATASET

Nanocrystalline Structure of Calcium Aluminate Silicate Hydrate

dataset posted on 2025-05-03

DATASET

Supporting Information for Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics.

dataset posted on 2025-05-02

Leticia Adao Gomes

DATASET

Coarse-grained all-atom force field

dataset posted on 2025-05-01

Sungwoo Kang

MEDIA

SiMGen example molecules

media posted on 2025-04-28

Rokas Elijosius

<b>Molecular Docking and Inhibitory Activities of </b><b><i>Rhamnus purshiana </i></b><b>against Hemorrhoid</b>

Molecular Docking and Inhibitory Activities of Rhamnus purshiana against Hemorrhoid

preprint posted on 2025-04-26

Omolara Adeboye

DATASET

Data supporting "Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-informed Neural Network"

dataset posted on 2025-04-26

DATASET

Supplementary Information for Cyclobutane-Linked Nanothreads Synthesized by Thermal and Photochemically-Mediated Polymerizations of Cyclohexadiene

dataset posted on 2025-04-25

5months

15days

FILES UNDER EMBARGO

MOLECULAR COMPUTATIONS AND REACTIVITY STUDIES ON NITROGEN (N)-CONTAINING HETEROCYCLES

thesis posted on 2025-04-25 in Purdue University Graduate School

DATASET

Supplementary Date: A Tungsten Polyoxometalate Mediated Aqueous Redox Flow Battery with High Open-Circuit Voltage

dataset posted on 2025-04-25

Weipeng Li

Supporting Information for Cyclobutane-linked Nanothreads through Thermal and Photochemically Mediated Polymerization of Cyclohexadiene

dataset posted on 2025-04-24

Steven Lopez

DATASET

Semi-automated Pipeline for Transition State Search of Molecular Photoswitches

dataset posted on 2025-04-24

Stefano Crespi

DFT Data to support article: Chemical Recycling of Poly(Cyclohexene Carbonate) using a Dinuclear Mg(II) Catalyst

dataset posted on 2025-04-23

Thomas McGuire

DATASET

Training data, trained models and other required files for 'A User-Tunable Machine Learning Framework for Step-Wise Synthesis Planning'.

dataset posted on 2025-04-22

SOFTWARE

diffalign_pe_skip_connection_epoch620

software posted on 2025-04-22

Najwa Laabid

グライム計算Dataset.pptx

dataset posted on 2025-04-22

Atsushi Kitada

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

dataset posted on 2025-04-20

devon tibby

ADVANCING AUTOMATED REACTION DISCOVERY FOR COMPLEX CHEMICAL SYSTEMS INVOLVING IONIC <b>AND OPEN-SHELL SPECIES</b>

ADVANCING AUTOMATED REACTION DISCOVERY FOR COMPLEX CHEMICAL SYSTEMS INVOLVING IONIC AND OPEN-SHELL SPECIES

thesis posted on 2025-04-19 in Purdue University Graduate School

Hsuan-Hao Hsu

Model files, simulation process, setting and data

dataset posted on 2025-04-18

Weiwei Tian

DATASET

Direct characterisation of m_J = ± 15/2 ground state in octahedral Dy(III) single-molecule magnets

dataset posted on 2025-04-17

David Mills

JOURNAL CONTRIBUTION

Supplementary Data for the Paper 'Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods'

journal contribution posted on 2025-04-17

Template script and GROMACS command

dataset posted on 2025-04-13

DATASET

Trained SynLlama models, data for reconstruction algorithm, and reported results

dataset posted on 2025-04-13

OSC-talk.pdf

dataset posted on 2025-04-10

Morales

Molecular Insights into DNA Cleavage by Novel Bacterial Topoisomerase Inhibitors

poster posted on 2025-04-10

DATASET

Mechanistic Insights and Computer-Informed Design of α-Galactosidase for Galactooligosaccharide Synthesis

dataset posted on 2025-04-10

Curating and Visualizing the Analytical Methods and Open Spectra Database's Functional Use Chemical Taxonomy

presentation posted on 2025-04-09

E. Tyler Carr

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

dataset posted on 2025-04-09

E. Tyler Carr

Annotating and Visualizing a Database of Analytical Methods

presentation posted on 2025-04-09

E. Tyler Carr

DATASET

DAC-SIM

dataset posted on 2025-04-09

DATASET

Supplementary_Information_xyz_DFT

dataset posted on 2025-04-09

Santiago Aparicio

DATASET

Tested Molecules

dataset posted on 2025-04-08

Ton Blackshaw

Theoretical and computational chemistry

Source Data of "Theoretical Framework for Confined Ion Transport in Two-dimensional Nanochannels"

Output_Carbenes_2025.rar

xTB_dataset (with log files)

DFT_dataset (with logs; M06-2X/def2-TZVP)

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

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

Suitable DA reactions (xTB geometries, DeepReaction energies)

DFT_dataset (M06-2X/def2-TZVP)

xTB_dataset

Nanocrystalline Structure of Calcium Aluminate Silicate Hydrate

Supporting Information for Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics.

Coarse-grained all-atom force field

SiMGen example molecules

Molecular Docking and Inhibitory Activities of Rhamnus purshiana against Hemorrhoid

Data supporting "Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-informed Neural Network"

Supplementary Information for Cyclobutane-Linked Nanothreads Synthesized by Thermal and Photochemically-Mediated Polymerizations of Cyclohexadiene

MOLECULAR COMPUTATIONS AND REACTIVITY STUDIES ON NITROGEN (N)-CONTAINING HETEROCYCLES

Supplementary Date: A Tungsten Polyoxometalate Mediated Aqueous Redox Flow Battery with High Open-Circuit Voltage

Supporting Information for Cyclobutane-linked Nanothreads through Thermal and Photochemically Mediated Polymerization of Cyclohexadiene

Semi-automated Pipeline for Transition State Search of Molecular Photoswitches

DFT Data to support article: Chemical Recycling of Poly(Cyclohexene Carbonate) using a Dinuclear Mg(II) Catalyst

Training data, trained models and other required files for 'A User-Tunable Machine Learning Framework for Step-Wise Synthesis Planning'.

diffalign_pe_skip_connection_epoch620

グライム計算Dataset.pptx

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

ADVANCING AUTOMATED REACTION DISCOVERY FOR COMPLEX CHEMICAL SYSTEMS INVOLVING IONIC AND OPEN-SHELL SPECIES

Model files, simulation process, setting and data

Direct characterisation of mJ = ± 15/2 ground state in octahedral Dy(III) single-molecule magnets

Supplementary Data for the Paper 'Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods'

Template script and GROMACS command

Trained SynLlama models, data for reconstruction algorithm, and reported results

OSC-talk.pdf

Molecular Insights into DNA Cleavage by Novel Bacterial Topoisomerase Inhibitors

Mechanistic Insights and Computer-Informed Design of α-Galactosidase for Galactooligosaccharide Synthesis

Curating and Visualizing the Analytical Methods and Open Spectra Database's Functional Use Chemical Taxonomy

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Annotating and Visualizing a Database of Analytical Methods

DAC-SIM

Supplementary_Information_xyz_DFT

Tested Molecules

Direct characterisation of m_J = ± 15/2 ground state in octahedral Dy(III) single-molecule magnets