Lista de obras - Branko Ruscic - Dominio Público Uruguay

A Collaborative Informatics Infrastructure for Multi-Scale Science

article

A collaborative informatics infrastructure for multi-scale science

A master equation simulation for the •OH + CH3OH reaction

scientific article published on 01 February 2019

A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH4): determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of CH4 and C

artículo científico publicado en 2017

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

artículo científico publicado en 2017

Accurate ab initio computation of thermochemical data for C3Hx species

article

Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2†

artículo científico publicado en 2006

Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

artículo científico publicado en 2015

Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

artículo científico publicado en 2017

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited

artículo científico publicado en 2019

An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families

artículo científico publicado en 2019

An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers

artículo científico publicado en 2017

Autoionization in atomic chlorine: Comparison of theories and experiment

artículo científico publicado en 1989

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

article

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules.

artículo científico publicado en 2017

Characterization of nitrogen-containing radical products from the photodissociation of trimethylamine using photoionization detection

Direct identification of propargyl radical in combustion flames by vacuum ultraviolet photoionization mass spectrometry

artículo científico publicado en 2006

Electronic states of the quasilinear molecule propargylene (HCCCH) from negative ion photoelectron spectroscopy

artículo científico publicado en 2014

Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach

artículo científico publicado en 2019

Enthalpy of Formation of N2H4 (Hydrazine) Revisited.

artículo científico publicado en 2017

Experimental determination of the HO-Br bond energy and its relevance to the stratospheric and tropospheric ozone cycles

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

artículo científico publicado el 3 de diciembre de 2010

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

artículo científico publicado en 2008

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

scientific article published on 01 June 2019

High-temperature chemistry of HCl and Cl 2

IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

article

Inhibition of hydrogen oxidation by HBr and Br2

Ionization Energy of Methylene Revisited: Improved Values for the Enthalpy of Formation of CH2and the Bond Dissociation Energy of CH3via Simultaneous Solution of the Local Thermochemical Network

Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition

artículo científico publicado en 2007

Near-threshold shape resonance in the photoionization of 2-butyne

artículo científico publicado en 2012

Photoionization of HOCO revisited: a new upper limit to the adiabatic ionization energy and lower limit to the enthalpy of formation

Portal-based Knowledge Environment for Collaborative Science

article

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

artículo científico publicado en 2017

Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D: reflected shock tube and theoretical studies.

artículo científico publicado en 2010

Reflected shock tube studies of high-temperature rate constants for OH + NO2 --> HO2 + NO and OH + HO2 --> H2O + O2.

artículo científico publicado en 2006

Shock tube and theoretical studies on the thermal decomposition of propane: evidence for a roaming radical channel

artículo científico publicado en 2011

Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

scientific article published in 2021

The H–NCO bond energy and ΔH0f (NCO) from photoionization mass spectrometric studies of HNCO and NCO

The H–NCS bond energy, ΔH○f (HNCS), ΔH○f (NCS), and IP(NCS) from photoionization mass spectrometric studies of HNCS, NCS, and (NCS)2

The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

artículo científico publicado en 2006

Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate

artículo científico publicado en 2017

Thermal decomposition of NH2OH and subsequent reactions: ab initio transition state theory and reflected shock tube experiments.

artículo científico publicado en 2009

Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor.

artículo científico publicado en 2017

Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study.

artículo científico publicado en 2018

Unimolecular thermal fragmentation of ortho-benzyne

artículo científico publicado en 2007

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

artículo científico publicado en 2006

Lista de obras de Branko Ruscic

A Collaborative Informatics Infrastructure for Multi-Scale Science

A collaborative informatics infrastructure for multi-scale science

A master equation simulation for the •OH + CH3OH reaction

A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH4): determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of CH4 and C

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

Accurate ab initio computation of thermochemical data for C3Hx species

Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2†

Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited

An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families

An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers

Autoionization in atomic chlorine: Comparison of theories and experiment

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules.

Characterization of nitrogen-containing radical products from the photodissociation of trimethylamine using photoionization detection

Direct identification of propargyl radical in combustion flames by vacuum ultraviolet photoionization mass spectrometry

Electronic states of the quasilinear molecule propargylene (HCCCH) from negative ion photoelectron spectroscopy

Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach

Enthalpy of Formation of N2H4 (Hydrazine) Revisited.

Experimental determination of the HO-Br bond energy and its relevance to the stratospheric and tropospheric ozone cycles

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

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

High-temperature chemistry of HCl and Cl 2

IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

Inhibition of hydrogen oxidation by HBr and Br2

Ionization Energy of Methylene Revisited: Improved Values for the Enthalpy of Formation of CH2and the Bond Dissociation Energy of CH3via Simultaneous Solution of the Local Thermochemical Network

Ionization Energy of Methylene Revisited: Improved Values for the Enthalpy of Formation of CH2and the Bond Dissociation Energy of CH3via Simultaneous Solution of the Local Thermochemical Network

Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition

Near-threshold shape resonance in the photoionization of 2-butyne

Photoionization of HOCO revisited: a new upper limit to the adiabatic ionization energy and lower limit to the enthalpy of formation

Portal-based Knowledge Environment for Collaborative Science

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D: reflected shock tube and theoretical studies.

Reflected shock tube studies of high-temperature rate constants for OH + NO2 --> HO2 + NO and OH + HO2 --> H2O + O2.

Shock tube and theoretical studies on the thermal decomposition of propane: evidence for a roaming radical channel

Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm

The H–NCO bond energy and ΔH0f (NCO) from photoionization mass spectrometric studies of HNCO and NCO

The H–NCS bond energy, ΔH○f (HNCS), ΔH○f (NCS), and IP(NCS) from photoionization mass spectrometric studies of HNCS, NCS, and (NCS)2

The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate

Thermal decomposition of NH2OH and subsequent reactions: ab initio transition state theory and reflected shock tube experiments.

Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor.

Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study.

Unimolecular thermal fragmentation of ortho-benzyne

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions