A new tool simplifies the creation of potential energy surfaces for chemistry research.
― 5 min read
MM-RCR enhances the prediction of optimal reaction conditions in chemical synthesis.
― 6 min read
Exploring the use of quantum kernels in predicting molecular energy surfaces.
― 5 min read
Research reveals dynamics of Rydberg states in carbon dioxide.
― 4 min read
Exploring the impact of temperature on viologen gel properties and applications.
― 4 min read
Study reveals how electrons behave during chemical reactions at the molecular level.
― 7 min read
This study enhances TDDFT calculations using multiple GPUs for larger molecular systems.
― 6 min read
Exploring geometrical perspectives on density functional theory in spin-lattice models.
― 4 min read
A new model improves understanding of electrochemical interfaces through machine learning.
― 4 min read
Research introduces a self-interaction potential to enhance Density Functional Theory predictions.
― 6 min read
Investigating the benefits of non-nested data in machine learning for quantum chemistry.
― 7 min read
UNIFAC 2.0 enhances predictions of chemical mixtures using advanced techniques.
― 5 min read
Studying quantum and classical interactions in chemical processes using NEO theory.
― 6 min read
A fresh approach reveals how proteins bond in cell membranes.
― 6 min read
A new method improves solvent modeling accuracy in computational studies.
― 6 min read
Machine learning speeds up potential energy surface calculations for molecules like ethanol.
― 5 min read
Thiophene's light absorption reveals complex interactions, critical for technology applications.
― 4 min read
An in-depth look at how wet snow changes and its environmental impact.
― 5 min read
New methods improve predictions of complex quantum systems using machine learning.
― 5 min read
A software tool simplifies predictions of VOCs' behavior under sunlight exposure.
― 6 min read
A new approach to improve solving linear equations with quantum computing.
― 6 min read
New methods improve calculations of tunneling splittings in complex molecules.
― 6 min read
A novel approach for clustering molecular dynamics data to improve drug design.
― 7 min read
A new method improves molecular beam studies with deep-ultraviolet light.
― 5 min read
New models improve understanding of anharmonic oscillators' energy levels.
― 5 min read
A new model explores mechanical interactions in silicon anodes to tackle voltage issues.
― 6 min read
A new method uses deep learning for faster atmospheric chemical predictions.
― 5 min read
Recent research sheds light on electron movement in quantum dot arrays.
― 5 min read
YbOH helps scientists investigate the electron electric dipole moment for new physics insights.
― 4 min read
A novel approach to improve electron interaction predictions in materials.
― 4 min read
Researchers develop a method to simulate how substances move and interact.
― 5 min read
A novel QM/MM method enhances the study of enzymes using advanced computational techniques.
― 6 min read
New methods in quantum computing improve energy calculations for materials at the atomic level.
― 8 min read
Quantum computing could reshape chemical research and simulations.
― 4 min read
A new method improves predictions of organic compound properties using machine learning techniques.
― 4 min read
Researchers break down complex molecules into fragments for better analysis.
― 5 min read
Research reveals the graphene-water interface is acidic, impacting ion behavior.
― 4 min read
How salt concentration impacts metal surface potential in solutions.
― 8 min read
New methods enhance study of dark states in materials.
― 5 min read
Exploring how solvation impacts battery efficiency and ion movement.
― 6 min read