☆ 4.6 Article

Modeling Gas-Phase Unimolecular Dissociation for Bond Dissociation Energies: Comparison of Statistical Rate Models within RRKM Theory

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Review Chemistry, Multidisciplinary

Extendedtight-bindingquantum chemistry methods

Christoph Bannwarth et al.

Summary: This review discusses a family of atomistic, mostly quantum chemistry based semiempirical methods for describing large molecules in gas and condensed phase. These methods are derived from a density functional perturbation expansion and emphasize parameter availability for almost the entire periodic table, with improvements in atomic orbital basis set and interaction treatments. The methods are consistent with accurate gas phase theoretical reference data and have been extended for electronic spectra and response properties.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

添加到收藏夹

Review Chemistry, Physical

How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments

Peter R. Franke et al.

Summary: This article discusses the utility of VPT2+K in predicting X-H stretching vibrations, focusing on vibrational resonance theory. It provides important formulas and examples, as well as insights into the philosophy and practical considerations behind vibration simulations. The study highlights the importance of resonance treatments and the reliability of using VPT2+K with large effective Hamiltonians for modeling complex CH stretching spectra.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Yasmine S. Al-Hamdani et al.

Summary: Quantum-mechanical methods are widely employed for describing molecular interactions, but discrepancies between CCSD(T) and DMC interaction energies for a set of polarizable supramolecules call for further collaborative efforts to resolve this issue.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Peter C. St. John et al.

NATURE COMMUNICATIONS (2020)

添加到收藏夹

Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Bond Dissociation Energies in the Gas Phase for Large Molecular Ions by Threshold Collision-Induced Dissociation Experiments: Stretching the Limits

Marek Bot et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

添加到收藏夹

Article Chemistry, Physical

Cryogenic ion vibrational predissociation (CIVP) spectroscopy of a gas-phase molecular torsion balance to probe London dispersion forces in large molecules

Alexandra Tsybizova et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

添加到收藏夹

Article Chemistry, Physical

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Tamara Husch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Anharmonic Densities of States for Vibrationally Excited I-(H2O), (H2O)2, and I-(H2O)2

Xinyou Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

Qianli Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Structure and Gas-Phase Thermochemistry of a Pd/Cu Complex: Studies on a Model for Transmetalation Transition States

Raphael J. Oeschger et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Attenuation of London Dispersion in Dichloromethane Solutions

Robert Pollice et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Trends in Metallophilic Bonding in Pd-Zn and Pd-Cu Complexes

Eno Paenurk et al.

ORGANOMETALLICS (2017)

添加到收藏夹

Article Chemistry, Physical

Anharmonic densities of states: A general dynamics-based solution

Julius Jellinek et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

An Efficient Computational Approach for the Calculation of the Vibrational Density of States

Chiara Aieta et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Fifty years of ion and neutral thermochemistry by mass spectrometry

P. B. Armentrout

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2015)

添加到收藏夹

Article Chemistry, Physical

Energy and temperature dependent dissociation of the Na+(benzene)1,2 clusters: Importance of anharmonicity

Sujitha Kolakkandy et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Gas-Phase Investigations on the Transmetalation Step in Sonogashira Reactions

Raphael J. Oeschger et al.

ORGANOMETALLICS (2015)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Experimental Gas-Phase and in Silico Investigation of β-Methyl Elimination from Cationic Palladium Alkyl Species

Adil R. Zhugralin et al.

ORGANOMETALLICS (2015)

添加到收藏夹

Article Chemistry, Physical

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

Thomas Weymuth et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Coinage-Metal Mediated Ring Opening of cis-1,2-Dimethoxycyclopropane: Trends from the Gold, Copper, and Silver Fischer Carbene Bond Strength

Laurent Batiste et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Experimental Gas-Phase Thermochemistry for Alkane Reductive Elimination from Pt(IV)

Erik P. A. Couzijn et al.

ORGANOMETALLICS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Co-C Bond Energies in Adenosylcobinamide and Methylcobinamide in the Gas Phase and in Silico

Ilia J. Kobylianskii et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

添加到收藏夹

Article Chemistry, Physical

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

Julien Bloino et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Potential Energy Surface for (Retro-)Cyclopropanation: Metathesis with a Cationic Gold Complex

Alexey Fedorov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Transmetalation Supported by a Pt-II-Cu-I Bond

Marc-Etienne Moret et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Biochemical Research Methods

Modeling unimolecular reactions in photoelectron photoion coincidence experiments

Balint Sztaray et al.

JOURNAL OF MASS SPECTROMETRY (2010)

添加到收藏夹

Article Chemistry, Physical

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

William R. Stevens et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Physical

Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods

Thanh Lam Nguyen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Physical

Heats of Formation of t-Butyl Peroxy Radical and t-Butyl Diazyl Ion: RRKM vs SSACM Rate Theories in Systems with Kinetic and Competitive Shifts

Nicholas S. Shuman et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Binding Energies and Isomerization in Metallocene Ions from Threshold Photoelectron Photoion Coincidence Spectroscopy

Agnes Revesz et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase

Alexey Fedorov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Simple Models of the Density of Vibrational States in Polyatomic Molecules

M. L. Strekalov

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B (2010)

添加到收藏夹

Article Chemistry, Physical

Specific Rate Constants k(E) of the Dissociation of the Halobenzene Ions: Analysis by Statistical Unimolecular Rate Theories

William Stevens et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Article Chemistry, Physical

Vibrational densities of states for large anharmonic molecules: An analytic representation

M. L. Strekalov

CHEMICAL PHYSICS LETTERS (2008)

添加到收藏夹

Review Chemistry, Physical

Statistical Rate Theory and Kinetic Energy-Resolved Ion Chemistry: Theory and Applications

P. B. Armentrout et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Gas-phase thermochemistry of ruthenium carbene metathesis catalysts

Sebastian Torker et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

添加到收藏夹

Article Chemistry, Multidisciplinary

Gas-phase synthesis and reactivity of a gold carbene complex

Alexey Fedorov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

添加到收藏夹

Article Chemistry, Physical

Simple fitting of energy-resolved reactive cross sections in threshold collision-induced dissociation (T-CID) experiments

Sanja Narancic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

添加到收藏夹

Article Chemistry, Physical

A simple method relating specific rate constants k(E,J) and thermally averaged rate constants k∞(T) of unimolecular bond fission and the reverse barrierless association reactions

J. Troe et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

添加到收藏夹

Article Chemistry, Physical

On the model dependence of kinetic shifts in unimolecular reactions:: The dissociation of the cations of benzene and n-butylbenzene

J Troe et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

添加到收藏夹

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data

D Figgen et al.

CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Anharmonic vibrational properties by a fully automated second-order perturbative approach

V Barone

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Review Chemistry, Physical

Introduction to active thermochemical tables: Several key enthalpies of formation revisited

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

添加到收藏夹

Article Chemistry, Physical

Limitations of variational transition state theory for barrierless radical-radical recombination reactions

J Troe

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Multidisciplinary

An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

F Neese

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

添加到收藏夹

Article Chemistry, Physical

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

J Neugebauer et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Review Physics, Atomic, Molecular & Chemical

Kinetic shifts

C Lifshitz

EUROPEAN JOURNAL OF MASS SPECTROMETRY (2002)

添加到收藏夹

Article Physics, Fluids & Plasmas

Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram

FG Wang et al.

PHYSICAL REVIEW E (2001)

添加到收藏夹

Article Physics, Multidisciplinary

Efficient, multiple-range random walk algorithm to calculate the density of states

FG Wang et al.

PHYSICAL REVIEW LETTERS (2001)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Unimolecular reaction dynamics from kinetic energy release distributions. VI. Energy-selected ions

JC Lorquet

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.