Intrinsic field theory of chemical reactions
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January 1979 |
Generating Efficient Quantum Chemistry Codes for Novel Architectures
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November 2012 |
On the Analytical Mechanics of Chemical Reactions. Quantum Mechanics of Linear Collisions
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December 1966 |
Development of transition-state theory
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July 1983 |
Ueber die Einwirkung von Essigsäureanhydrid auf Säuren der Acetylenreihe
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October 1895 |
Level set and fast marching methods in image processing and computer vision
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conference
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January 1996 |
The Imbedding Problem for Riemannian Manifolds
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January 1956 |
Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways
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January 2016 |
Geometric modeling in shape space
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July 2007 |
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials
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August 2016 |
Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates
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January 2000 |
Some Mathematical Methods for the Study of Molecular Vibrations
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January 1941 |
The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
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October 1992 |
Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces
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November 1993 |
Geometry optimization in redundant internal coordinates
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February 1992 |
New alternative to the Dunham potential for diatomic molecules
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September 1973 |
Invariant Theory
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book
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January 1994 |
Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
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September 2014 |
An automated method to find transition states using chemical dynamics simulations
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November 2014 |
Differential geometry of chemically reacting systems
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January 1978 |
Improved initial guess for minimum energy path calculations
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June 2014 |
Discovering chemistry with an ab initio nanoreactor
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November 2014 |
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives
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May 1979 |
Computing geodesic paths on manifolds
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July 1998 |
Formulation of the reaction coordinate
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November 1970 |
Unimolecular Dissociations and Free Radical Recombination Reactions
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March 1952 |
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations †
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October 2009 |
The synchronous-transit method for determining reaction pathways and locating molecular transition states
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July 1977 |
The reaction path intrinsic reaction coordinate method and the Hamilton–Jacobi theory
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June 2005 |
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
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June 2015 |
A Method of Obtaining the Expanded Secular Equation for the Vibration Frequencies of a Molecule
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November 1939 |
Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms
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December 2015 |
The atomic simulation environment—a Python library for working with atoms
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June 2017 |
Constrained optimization in delocalized internal coordinates
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June 1997 |
On coordinate transformations in steepest descent path and stationary point locations
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August 1992 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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journal
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August 2009 |
The Path to Efficiency: Fast Marching Method for Safer, More Efficient Mobile Robot Trajectories
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December 2013 |
C 1 Isometric Imbeddings
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November 1954 |
Optimization methods for finding minimum energy paths
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April 2008 |
The Activated Complex in Chemical Reactions
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journal
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February 1935 |
Role of solvent hydrogens in the dehydro Diels-Alder reaction
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June 1969 |
The Dehydro-Diels−Alder Reaction
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June 2008 |
Implementation and performance of the artificial force induced reaction method in the GRRM17 program
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November 2017 |
Chemical reaction paths and calculus of variations
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journal
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July 2008 |
Shape Manifolds, Procrustean Metrics, and Complex Projective Spaces
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journal
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March 1984 |
Organic Compound Synthes on the Primitive Eart: Several questions about the origin of life have been answered, but much remains to be studied
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July 1959 |
Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model
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October 2007 |
To address surface reaction network complexity using scaling relations machine learning and DFT calculations
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March 2017 |
Polyatomic molecular potential energy surfaces by interpolation in local internal coordinates
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May 1998 |
Methods for exploring reaction space in molecular systems: Exploring reaction space in molecular systems
- Dewyer, Amanda L.; Argüelles, Alonso J.; Zimmerman, Paul M.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 2
https://doi.org/10.1002/wcms.1354
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November 2017 |
Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra
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January 1955 |
Path optimization by a variational reaction coordinate method. II. Improved computational efficiency through internal coordinates and surface interpolation
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May 2016 |
Tuning the activities of cuprous oxide nanostructures via the oxide-metal interaction
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journal
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May 2020 |
Invariant Theory
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journal
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March 1971 |
Improved initial guess for minimum energy path calculations
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text
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January 2014 |
Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs)using Polarizable Continuum Models
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text
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January 2015 |