PUBLICACIÓN

Potential energy surfaces: Δ-machine learning from analytical functional forms

ACCEDER A LA PUBLICACIÓN: Orcid

Cipriano Rangel, Joaquin Espinosa-Garcia

2025

DOI

10.26434/chemrxiv-2025-wkdwg

AUTORES DE LA UEX

Cipriano Rangel Delgado

OTRAS PUBLICACIONES DE INTERÉS

Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study
Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full-Dimensional Potential Energy Surface
The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study
Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full-Dimensional Potential Energy Surface
Potential Energy Surfaces: Δ-Machine Learning From Analytical Functional Forms
Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full-Dimensional Potential Energy Surface
Potential Energy Surfaces: Δ-Machine Learning From Analytical Functional Forms
Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full‐dimensional Potential Energy Surface
Potential Energy Surfaces: Δ-Machine Learning From Analytical Functional Forms
Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full‐dimensional Potential Energy Surface
Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study
Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full‐dimensional Potential Energy Surface
Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study
Full-Dimensional Potential Energy Surface And Dynamics Of The Oh + Ch3sh Gas-Phase Reaction
Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study
Full-Dimensional Potential Energy Surface And Dynamics Of The Oh + Ch3sh Gas-Phase Reaction
Kinetics And Dynamics Study Of The Cl(2p) + Ch3oh Reaction Based On An Analytical Potential Energy Surface
Full-Dimensional Potential Energy Surface And Dynamics Of The Oh + Ch3sh Gas-Phase Reaction
Kinetics And Dynamics Study Of The Cl(2p) + Ch3oh Reaction Based On An Analytical Potential Energy Surface
The Cn + C2h6 Reaction. Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface.
Kinetics And Dynamics Study Of The Cl(2p) + Ch3oh Reaction Based On An Analytical Potential Energy Surface
The Cn + C2h6 Reaction. Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface.
The Cn(X2σ+) + C2h6 Reaction: Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface
The Cn + C2h6 Reaction. Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface.
The Cn(X2σ+) + C2h6 Reaction: Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface
Analytical Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction
The Cn(X2σ+) + C2h6 Reaction: Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface
Analytical Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction
Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review
Analytical Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction
Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review
Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study
Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review
Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study
Theoretical Study Of The O(3p) + Sih4 Reaction: Global Potential Energy Surface, Kinetics And Dynamics Study
Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study
Theoretical Study Of The O(3p) + Sih4 Reaction: Global Potential Energy Surface, Kinetics And Dynamics Study
Global Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction
Theoretical Study Of The O(3p) + Sih4 Reaction: Global Potential Energy Surface, Kinetics And Dynamics Study
Global Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction
Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface
Global Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction
Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface
Theoretical Study Of The O(3p) + C2h6reaction Based On A New: Ab Initio -Based Global Potential Energy Surface
Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface
Theoretical Study Of The O(3p) + C2h6reaction Based On A New: Ab Initio -Based Global Potential Energy Surface
Kinetics And Dynamics Study Of The Oh + C2h6→ H2o + C2h5reaction Based On An Analytical Global Potential Energy Surface
Theoretical Study Of The O(3p) + C2h6reaction Based On A New: Ab Initio -Based Global Potential Energy Surface
Kinetics And Dynamics Study Of The Oh + C2h6→ H2o + C2h5reaction Based On An Analytical Global Potential Energy Surface
State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions
Kinetics And Dynamics Study Of The Oh + C2h6→ H2o + C2h5reaction Based On An Analytical Global Potential Energy Surface
State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions
Quasi-Classical Trajectory Dynamics Study Of The Cl(2p) + C2h6 → Hcl(V,j) + C2h5 Reaction. Comparison With Experiment
State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions
Quasi-Classical Trajectory Dynamics Study Of The Cl(2p) + C2h6 → Hcl(V,j) + C2h5 Reaction. Comparison With Experiment
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
Quasi-Classical Trajectory Dynamics Study Of The Cl(2p) + C2h6 → Hcl(V,j) + C2h5 Reaction. Comparison With Experiment
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects
Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface
Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects
Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study
A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction
Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study
A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction
Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies
A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction
Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies
Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study
Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies
Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study
Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction
Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study
Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface
Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface
Ii Jornadas Universitarias De Igualdad
Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface
Ii Jornadas Universitarias De Igualdad
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Ii Jornadas Universitarias De Igualdad
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study
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