Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Toward Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [1];  [1];  [2];  [3]
  1. Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, United States
  2. Ming Hsieh Department of Electrical and Computer Engineering, University of Southern California, Los Angeles, California 90089, United States
  3. Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, United States; Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0021417
OSTI ID:
1977935
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 7; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (59)

The Activated Complex in Chemical Reactions journal February 1935
Some applications of the transition state method to the calculation of reaction velocities, especially in solution journal January 1935
The transition state method journal January 1938
Variational Theory of Chemical Reaction Rates Applied to Three‐Body Recombinations journal April 1960
The development of the Arrhenius equation journal June 1984
Transition state theory book January 2017
Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions journal April 1980
Variational transition state theory: theoretical framework and recent developments journal January 2017
Variational Transition State Theory with Multidimensional Tunneling book January 2007
POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics journal August 1995
Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator journal November 2020
Implementation of analytic derivative methods in quantum chemistry journal September 1989
Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations journal December 1991
Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH 4 at 223–2400 K journal July 1993
Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions journal January 1994
Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans -N 2 H 2 journal May 1997
Interpolated Variational Transition-State Theory by Mapping journal April 1998
Self-Consistent Variational Transition State Theory with Multidimensional Tunneling Calculations in an Embarrassingly Parallel Scheme journal April 2007
Shape and motion from image streams under orthography: a factorization method journal November 1992
Linear Fitting with Missing Data for Structure-from-Motion journal April 2001
Recovering the missing components in a large noisy low-rank matrix: application to SFM journal August 2004
Exact Matrix Completion via Convex Optimization journal April 2009
A matrix completion algorithm to recover modes orthogonal to the minimum energy path in chemical reactions journal August 2020
Reaction path Hamiltonian for polyatomic molecules journal January 1980
On evaluating the reaction path Hamiltonian journal January 1988
A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions journal May 2022
Weighted Matrix Completion From Non-Random, Non-Uniform Sampling Patterns journal February 2021
The definition of reaction coordinates for reaction‐path dynamics journal June 1991
Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates journal February 1995
Reaction-Path Dynamics in Redundant Internal Coordinates journal January 1998
Semidefinite Programming journal March 1996
Formulation of the reaction coordinate journal November 1970
Iteratively reweighted least squares minimization for sparse recovery journal January 2010
Restricted isometry properties and nonconvex compressive sensing journal May 2008
Iteratively reweighted algorithms for compressive sensing conference March 2008
A Singular Value Thresholding Algorithm for Matrix Completion journal January 2010
Convex Optimization book January 2004
Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates journal September 2004
Reaction-Path Dynamics Calculations Using Integrated Methods. The CF 3 CH 3 + OH Hydrogen Abstraction Reaction journal May 2002
Direct ab initio study of the C6H6+ CH3/C2H5= C6H5+ CH4/C2H6 reactions journal February 2016
A new mechanism of metal-ligand cooperative catalysis in transfer hydrogenation of ketones journal May 2020
Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase journal August 2007
The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H − +CH 4 →CH 4 +H −   journal March 1977
The intrinsic reaction coordinate and the rotational barrier in silaethylene journal May 1985
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package journal August 2021
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Energy-adjustedab initio pseudopotentials for the second and third row transition elements journal January 1990
Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO journal August 2000
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity journal August 2012
MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential journal August 2013
Selection of the Number of Principal Components:  The Variance of the Reconstruction Error Criterion with a Comparison to Other Methods † journal November 1999
Selecting the LASSO regularization parameter via Bayesian principles conference November 2016
Testing Rank of Incomplete Unimodal Matrices journal January 2021
Statistical Rank Selection for Incomplete Low-rank Matrices conference May 2019
From Rank Estimation to Rank Approximation: Rank Residual Constraint for Image Restoration journal January 2020

Similar Records

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions
Journal Article · 2022 · Journal of Chemical Physics · OSTI ID:1865680
+3 more
Recent Advances toward Efficient Calculation of Higher Nuclear Derivatives in Quantum Chemistry
Journal Article · 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1894113
+1 more

Related Subjects

Chemistry
Physics