Interpolation of intermolecular potentials using Gaussian processes
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Interpolation of intermolecular potentials using Gaussian processes
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 16, Pages 161706
Publisher
AIP Publishing
Online
2017-06-26
DOI
10.1063/1.4986489
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Polarizable multipolar electrostatics for cholesterol
- (2016) Timothy L. Fletcher et al. CHEMICAL PHYSICS LETTERS
- Mastering the game of Go with deep neural networks and tree search
- (2016) David Silver et al. NATURE
- Sequential Design with Mutual Information for Computer Experiments (MICE): Emulation of a Tsunami Model
- (2016) Joakim Beck et al. SIAM-ASA Journal on Uncertainty Quantification
- Gaussian approximation potentials: A brief tutorial introduction
- (2015) Albert P. Bartók et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Communication: Spectroscopic observation of the O-bonded T-shaped isomer of the CO-CO2 dimer and two of its intermolecular frequencies
- (2015) S. Sheybani-Deloui et al. JOURNAL OF CHEMICAL PHYSICS
- Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system
- (2014) Robert Hellmann et al. JOURNAL OF CHEMICAL PHYSICS
- Accuracy and transferability of Gaussian approximation potential models for tungsten
- (2014) Wojciech J. Szlachta et al. PHYSICAL REVIEW B
- Machine Learning Estimates of Natural Product Conformational Energies
- (2014) Matthias Rupp et al. PLoS Computational Biology
- Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+
- (2013) Matthew J. L. Mills et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method
- (2011) Katrina M. de Lange et al. JOURNAL OF CHEMICAL PHYSICS
- Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging
- (2011) Matthew J.L. Mills et al. Computational and Theoretical Chemistry
- Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2
- (2010) Hui Li et al. JOURNAL OF CHEMICAL PHYSICS
- A new ab initio potential energy surface and microwave and infrared spectra for the Ne–CO2 complex
- (2010) Rong Chen et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles
- (2009) Mark T. Oakley et al. JOURNAL OF CHEMICAL PHYSICS
- A new potential energy surface and predicted infrared spectra of the Ar–CO2 van der Waals complex
- (2009) Yali Cui et al. JOURNAL OF CHEMICAL PHYSICS
- Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning
- (2009) Chris M. Handley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now