Research Topic
ab initio
7 publications exploring this topic
2024
Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential
Nature Chemistry, 16, 727–734 (2024)
Abstract Atomistic simulation has a broad range of applications from drug design to materials discovery.
2017
Universal fragment descriptors for predicting properties of inorganic crystals
Nature Communications, 8 (2017)
AbstractAlthough historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases.
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules
Scientific Data, 4 (2017)
AbstractOne of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy.
2010
New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics
Physical Chemistry Chemical Physics, 12, 9945 (2010)
New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.
2008
Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20
The Journal of Physical Chemistry B, 112, 11005–11013 (2008)
Ab Initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Thermal Decomposition of CL-20.
Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes
Chemical Physics Letters, 451, 147–152 (2008)
Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes.
2007
Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
Journal of Computational Chemistry, 28, 1598–1609 (2007)
AbstractThe theoretical study has been performed to refine the procedure for calculations of Gibbs free energy with a relative accuracy of less than 1 kcal/mol.