Lista de obras -

A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach.

artículo científico publicado en 2013

A General Sparse Tensor Framework for Electronic Structure Theory.

artículo científico publicado en 2017

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

artículo científico publicado en 2019

Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.

artículo científico publicado en 2014

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples

artículo científico publicado en 2013

Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach".

artículo científico publicado en 2015

Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom

artículo científico publicado en 2018

Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)].

artículo científico publicado en 2015

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer

artículo científico publicado en 2012

General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

scientific article published on 01 July 2019

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks

artículo científico publicado en 2013

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

scientific article published on 01 July 2019

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

scientific article published on 01 May 2019

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

artículo científico publicado en 2013

On the electronically excited states of uracil

artículo científico publicado en 2008

Photodissociation Dynamics of Formaldehyde Initiated at the T1/S0Minimum Energy Crossing Configurations

artículo científico publicado en 2008

Products of the benzene + O(3P) reaction

artículo científico publicado en 2010

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

artículo científico publicado en 2009

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water.

artículo científico publicado en 2009

Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations

artículo científico publicado en 2016

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

artículo científico publicado en 2015

Lista de obras de

A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach.

A General Sparse Tensor Framework for Electronic Structure Theory.

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples

Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach".

Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom

Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)].

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer

General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

On the electronically excited states of uracil

Photodissociation Dynamics of Formaldehyde Initiated at the T1/S0Minimum Energy Crossing Configurations

Products of the benzene + O(3P) reaction

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water.

Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations