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Articles about Theoretical and Computational Chemistry

Expanded ensemble predictions of toluene--water partition coefficients in the SAMPL9 LogP challenge

Yesterday by Steven Goold and others at

Temple University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

The Nature of Chemical Bonds in the Age of Artificial Intelligence: Revisiting Electronegativity of Organic Molecules

Yesterday by Da Bean Han and others at

Gwangju Institute of Science and Technology

Theoretical and Computational Chemistry

Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization

Yesterday by David Nippa and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Extending the MMPBSA method to membrane proteins: Addressing conformational changes upon ligand binding to P2Y12R

Yesterday by Cizhang Zhao and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Robustness in Biomolecular Simulations: Addressing Challenges in Data Generation, Analysis, and Curation

Yesterday by Anne Brown and Justin Lemkul at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

The Type D Hyperporphyrin Effect

Yesterday by Carl Wamser and others at

Portland State University

Theoretical and Computational Chemistry, Organic Chemistry

Exploring Vinylidene/Acetylene Isomerization by Photoelectron Spectroscopy of Vibrationally Excited Vinylidene Anions

Yesterday by Martin Dewitt and others at

Theoretical and Computational Chemistry, Physical Chemistry

Purification of Pharmaceuticals via Retention Time Prediction: Leveraging Graph Invariant Networks, Limited Data, and Transfer Learning

Yesterday by Armen Beck and others

Theoretical and Computational Chemistry, Analytical Chemistry

Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods

Yesterday by Vishnu Vinod and others

Theoretical and Computational Chemistry, Machine Learning

Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments

Yesterday by William Bro-Jørgensen and others

Theoretical and Computational Chemistry, Nanoscience

Asynchronous Swarm-Based Global Optimisation: Overcoming Premature Convergence to Produce Realistic Pt Nanoparticle Ensembles

Yesterday by Julian Holland and others

Theoretical and Computational Chemistry, Catalysis

Water molecules in the cannabinoid receptor 2 binding site crucially impact the discovery of novel ligands

Yesterday by Magdalena Scharf and others

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

DiffractGPT: Atomic Structure Determination from X-ray Diffraction Patterns using Generative Pre-trained Transformer

Yesterday by Kamal Choudhary at

National Institute of Standards and Technology

Theoretical and Computational Chemistry, Materials Science

Optimization of Theoretical Models and Impact of Basis Sets on Infrared Intensities of the trans-1,2-C2H2F2 Molecule

Yesterday by Sergio Faria at

University of São Paulo

Theoretical and Computational Chemistry, Physical Chemistry

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

Yesterday by Johannes Gorges and Stefan Grimme

Theoretical and Computational Chemistry, Analytical Chemistry

Rational Enzyme Evolution by Facilitating Correlated Motion along the Reaction

2 days ago by Lianxin Wang and others

Theoretical and Computational Chemistry

Deciphering Driving Forces of Biomolecular Phase Separation from Simulations

2 days ago by Lars Schäfer and Lukas Stelzl at

Ruhr University Bochum

Theoretical and Computational Chemistry, Physical Chemistry

All that glitters is not gold: Importance of rigorous evaluation of proteochemometric models

2 days ago by Polina Avdiunina and others at

Carnegie Mellon University

Theoretical and Computational Chemistry, Biological and Medicinal Chemistry

Photochemistry of Hypervalent Iodo-azide Derivatives

2 days ago by Nikita Gupta and others at

Argonne National Laboratory

Theoretical and Computational Chemistry, Physical Chemistry

Decoding Regioselectivity in Cu(I)-Catalyzed Borylation of Al-kynes: Insights from Machine Learning and Artificial Intelligence

2 days ago by Guillermo Marcos-Ayuso and others at

Autonomous University of Madrid

Theoretical and Computational Chemistry, Organic Chemistry

Atomate2: Modular workflows for materials science

2 days ago by Alex Ganose and others at

Imperial College London

Theoretical and Computational Chemistry, Materials Science

A Look Into Solubility Variations Via a Novel Nonparametric Additive Characterization

2 days ago by Sampreeti Bhattacharya and Arkaprava Roy

Theoretical and Computational Chemistry

Proximity Effects in Electronic Metal-Support Interactions: O-Vacancy Formation and CO adsorption on Ru/ZrO2 Model Catalysts

3 days ago by Mengru Li and others at

Theoretical and Computational Chemistry, Physical Chemistry

Analyzing Spectral Distributions of Charge Transfer Character in Ensembles: A Case Study on the Reaction Center of Photosystem II

3 days ago by Adam Šrut and others

Theoretical and Computational Chemistry, Theory

Molecular Glue-Augmented E2-Ubiquitin Recognition from A Computational Approach

3 days ago by Danial Muhammad and others

Theoretical and Computational Chemistry, Physical Chemistry

dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics

3 days ago by Zhendong Li and others

Theoretical and Computational Chemistry, Physical Chemistry

Unveiling Interactions of Peptide-bound Monolayer Protected Metal Nanocluster with Lipid Bilayer

3 days ago by Soumya Mondal and Dr. Tarak Karmakar

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Revealing reaction kinetics in ammonium perchlorate (AP) combustion using an EM-HyChem approach

3 days ago by Xinzhe Chen and others

Theoretical and Computational Chemistry, Physical Chemistry

A Nitrilium-Type N-Heterocyclic Aryne

3 days ago by Marisol Alvarado and others at

Theoretical and Computational Chemistry, Organic Chemistry

In pursuit of understanding metavalency

3 days ago by Priyakumari Chakkingal Parambil and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

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