Uncertainty quantification for quantum chemical models of complex reaction networks (Q39300792)

10 September 2017

Uncertainty quantification for quantum chemical models of complex reaction networks (English)

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10 September 2017

Gregor N Simm

3

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Jonny Proppe

object named as

Jonny Proppe

series ordinal

1

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Tamara Husch

object named as

Tamara Husch

series ordinal

2

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Markus Reiher

object named as

Markus Reiher

series ordinal

4

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publication date

12 October 2016

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10 September 2017

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10 September 2017

195

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10 September 2017

497-520

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Unraveling reaction pathways and specifying reaction kinetics for complex systems.

10 September 2017

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Determination of complex reaction mechanisms. Analysis of chemical, biological and genetic networks.

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Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications

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Transition path sampling: throwing ropes over rough mountain passes, in the dark.

21 January 2018

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Stochastic Surface Walking Method for Structure Prediction and Pathway Searching.

21 January 2018

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Miller experiments in atomistic computer simulations

21 January 2018

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Discovering chemistry with an ab initio nanoreactor

21 January 2018

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Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations

21 January 2018

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An automated method to find transition states using chemical dynamics simulations.

21 January 2018

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Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

21 January 2018

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Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling.

21 January 2018

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Automated discovery of chemically reasonable elementary reaction steps

21 January 2018

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https://api.crossref.org/works/10.1039%2FC6FD00144K

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

21 January 2018

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Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle

21 January 2018

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Heuristics-Guided Exploration of Reaction Mechanisms

21 January 2018

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Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

21 January 2018

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Bildung einer zuckerartigen Substanz durch Synthese

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Catalytic formation of monosaccharides: from the formose reaction towards selective synthesis.

21 January 2018

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Accurate analysis of formose reaction products by LC-UV: an analytical challenge

21 January 2018

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Prebiotic systems chemistry: new perspectives for the origins of life

21 January 2018

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Prebiotic Chemistry and the Origin of the RNA World

21 January 2018

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21 January 2018

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Mechanisms of autocatalysis

21 January 2018

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Mapping the kinetic and thermodynamic landscape of formaldehyde oligomerization under neutral conditions

21 January 2018

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2-Hydroxymethylboronate as a reagent to detect carbohydrates: application to the analysis of the formose reaction

21 January 2018

1 reference

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Evidence for tunneling in base-catalyzed isomerization of glyceraldehyde to dihydroxyacetone by hydride shift under formose conditions

21 January 2018

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Catalysis of glyceraldehyde synthesis by primary or secondary amino acids under prebiotic conditions as a function of pH.

21 January 2018

1 reference

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On the origin of single chirality of amino acids and sugars in biogenesis.

21 January 2018

1 reference

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The silicate-mediated formose reaction: bottom-up synthesis of sugar silicates.

21 January 2018

1 reference

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Current Status of Transition-State Theory

21 January 2018

1 reference

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Reaction rate theory: what it was, where is it today, and where is it going?

21 January 2018

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Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

21 January 2018

1 reference

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Taking Ockham's razor to enzyme dynamics and catalysis

21 January 2018

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MESMER: an open-source master equation solver for multi-energy well reactions

21 January 2018

1 reference

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Effect of Anharmonicity on Adsorption Thermodynamics

21 January 2018

1 reference

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Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes

21 January 2018

1 reference

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Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

21 January 2018

1 reference

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Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation

21 January 2018

1 reference

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Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties.

21 January 2018

1 reference

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Polarizable continuum model

21 January 2018

1 reference

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Quantum mechanical continuum solvation models.

21 January 2018

1 reference

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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

21 January 2018

1 reference

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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

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Generalized Born Solvation Model SM12.

21 January 2018

1 reference

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Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

21 January 2018

1 reference

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Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants

21 January 2018

1 reference

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Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models.

21 January 2018

1 reference

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Calculating Free Energy Changes in Continuum Solvation Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Predicting aqueous free energies of solvation as functions of temperature.

21 January 2018

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The Study of Reactive Intermediates in Condensed Phases.

21 January 2018

1 reference

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Systematic Error Estimation for Chemical Reaction Energies

21 January 2018

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Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

21 January 2018

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Continuum Solvation Models: What Else Can We Learn from Them?

21 January 2018

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Challenges for density functional theory.

21 January 2018

1 reference

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New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

21 January 2018

1 reference

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Bayesian error estimation in density-functional theory.

21 January 2018

1 reference

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Statistical mechanical approaches to models with many poorly known parameters

21 January 2018

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Bayesian ensemble approach to error estimation of interatomic potentials.

21 January 2018

1 reference

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mBEEF: an accurate semi-local Bayesian error estimation density functional.

21 January 2018

1 reference

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Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

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Rationale for mixing exact exchange with density functional approximations

21 January 2018

1 reference

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Algorithm 778: L-BFGS-B: Fortran subroutines for large-scale bound-constrained optimization

21 January 2018

1 reference

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Higher order corrections in the approximation of low-dimensional manifolds and the construction of simplified problems with the CSP method

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Markov models of molecular kinetics: generation and validation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Glycolysis in Saccharomyces cerevisiae: algorithmic exploration of robustness and origin of oscillations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Coarse master equations for peptide folding dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Features in chemical kinetics. I. Signatures of self-emerging dimensional reduction from a general format of the evolution law.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Glycolaldehyde monomer and oligomer equilibria in aqueous solution: comparing computational chemistry and NMR data

21 January 2018

1 reference

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Construction of New Electronic Density Functionals with Error Estimation Through Fitting

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2Complexes: Results Obtained by IR and Raman Spectroscopy and DFT Calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Comment on the Correct Use of Continuum Solvent Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6FD00144K

21 January 2018

Identifiers

DOI

10.1039/C6FD00144K

1 reference

10 September 2017

1 reference

PubMed ID

27730243