Lista de obras -

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

artículo científico publicado en 2010

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

artículo científico publicado en 2017

Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline

scientific article published on 15 June 2018

Excited-State Dynamics of 2-(2'-Hydroxyphenyl)Benzothiazole: Ultrafast Proton Transfer and Internal Conversion.

artículo científico publicado en 2017

Excited-State Dynamics of a Benzotriazole Photostabilizer: 2-(2'-Hydroxy-5'-methylphenyl)benzotriazole.

artículo científico publicado en 2017

Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

artículo científico publicado en 2020

I<scp>ntera</scp>C<scp>hem</scp>: Exploring Excited States in Virtual Reality with <i>Ab Initio</i> Interactive Molecular Dynamics

artículo científico publicado en 2022

Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory

artículo científico publicado en 2017

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.

artículo científico publicado en 2017

Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States

artículo científico publicado en 2020

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

artículo científico publicado en 2021

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

Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions

artículo científico publicado en 2019

Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles

scientific article published on 01 October 2019

Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

artículo científico publicado en 2017

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

artículo científico publicado en 2020

Lista de obras de

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline

Excited-State Dynamics of 2-(2'-Hydroxyphenyl)Benzothiazole: Ultrafast Proton Transfer and Internal Conversion.

Excited-State Dynamics of a Benzotriazole Photostabilizer: 2-(2'-Hydroxy-5'-methylphenyl)benzotriazole.

Hole-hole Tamm-Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

I<scp>ntera</scp>C<scp>hem</scp>: Exploring Excited States in Virtual Reality with <i>Ab Initio</i> Interactive Molecular Dynamics

Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method.

Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

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

Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions

Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles

Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units