Lista de obras -

A comparison between hydrogen and halogen bonding: the hypohalous acid-water dimers, HOXH2O (X = F, Cl, Br)

artículo científico publicado en 2019

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

artículo científico publicado en 2017

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

artículo científico publicado en 2020

Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study

scientific article published on 01 September 2019

Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry

scientific article published on 01 March 2020

Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory

artículo científico publicado en 2017

Fermi.jl: A Modern Design for Quantum Chemistry

artículo científico publicado en 2022

High level ab initio investigation of the catalytic effect of water on formic acid decomposition and isomerization

artículo científico publicado en 2020

Important features of the potential energy surface of the methylamine plus O(1D) reaction

scientific article published on 29 October 2019

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods

scientific article published on 16 July 2019

Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen

scientific article published on 30 November 2018

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

artículo científico publicado en 2019

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

artículo científico publicado en 2017

Psi4 1.4: Open-source software for high-throughput quantum chemistry

artículo científico publicado en 2020

Psi4: an open-source ab initio electronic structure program

article

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

artículo científico publicado en 2018

Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering

scientific article published on 15 September 2020

Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond.

artículo científico publicado en 2017

Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight

scientific article published on 01 January 2020

The addition of methanol to Criegee intermediates

scientific article published on 01 August 2019

The atmospheric importance of methylamine additions to Criegee intermediates

artículo científico publicado en 2020

The bismuth tetramer Bi4: the ν3 key to experimental observation

scientific article published on 01 August 2018

The fate of the tert-butyl radical in low-temperature autoignition reactions

artículo científico publicado en 2017

The non-covalently bound SOH2O system, including an interpretation of the differences between SOH2O and O2H2O

scientific article published on 01 November 2018

Lista de obras de

A comparison between hydrogen and halogen bonding: the hypohalous acid-water dimers, HOXH2O (X = F, Cl, Br)

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study

Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry

Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory

Fermi.jl: A Modern Design for Quantum Chemistry

High level ab initio investigation of the catalytic effect of water on formic acid decomposition and isomerization

Important features of the potential energy surface of the methylamine plus O(1D) reaction

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods

Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 1.4: Open-source software for high-throughput quantum chemistry

Psi4: an open-source ab initio electronic structure program

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering

Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond.

Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight

The addition of methanol to Criegee intermediates

The atmospheric importance of methylamine additions to Criegee intermediates

The bismuth tetramer Bi4: the ν3 key to experimental observation

The fate of the tert-butyl radical in low-temperature autoignition reactions

The non-covalently bound SOH2O system, including an interpretation of the differences between SOH2O and O2H2O