Lista de obras -

A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations

artículo científico publicado en 2020

Ab initio Potential Energy Curve for the Ground State of Beryllium Dimer

artículo científico publicado en 2019

Analysis of QED and non-adiabaticity effects on the rovibrational spectrum of H3 + using geometry-dependent effective nuclear masses

scientific article published on 01 March 2020

Calculation of the molecular integrals with the range-separated correlation factor ⬇️

artículo científico publicado en 2015

Complete Basis Set Extrapolation of Electronic Correlation Energies Using the Riemann Zeta Function

artículo científico publicado en 2019

Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudes

artículo científico publicado en 2019

Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators

artículo científico publicado en 2022

Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60.

artículo científico publicado en 2018

Exploring Chemical Space with the Alchemical Derivatives

artículo científico publicado en 2013

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept

artículo científico publicado en 2019

Implementation of the Coupled-Cluster Method with Single, Double, and Triple Excitations using Tensor Decompositions

scientific article published on 11 December 2019

Molecular electrostatic potential at the atomic sites in the effective core potential approximation

scientific article published on 01 February 2013

Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative Corrections

artículo científico publicado en 2021

On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions

artículo científico publicado en 2013

Reactions of ZnR2 compounds with dibenzoyl: characterisation of the alkyl-transfer products and a striking product-inhibition effect

scientific article published on 28 September 2011

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals. ⬇️

artículo científico publicado en 2014

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. II. Neumann expansion of the exchange integrals ⬇️

artículo científico publicado en 2014

Solid-state conversion of the solvated dimer [{tBuZn(μ-OtBu)(thf)}2] into a long overlooked trimeric [{tBuZnOtBu}3] species

scientific article published on 01 October 2010

Symphony on strong field approximation

artículo científico publicado en 2019

Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function. ⬇️

artículo científico publicado en 2017

Lista de obras de

A straightforward a posteriori method for reduction of density-fitting error in coupled-cluster calculations

Ab initio Potential Energy Curve for the Ground State of Beryllium Dimer

Analysis of QED and non-adiabaticity effects on the rovibrational spectrum of H3 + using geometry-dependent effective nuclear masses

Calculation of the molecular integrals with the range-separated correlation factor ⬇️

Complete Basis Set Extrapolation of Electronic Correlation Energies Using the Riemann Zeta Function

Efficient singular-value decomposition of the coupled-cluster triple excitation amplitudes

Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators

Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60.

Exploring Chemical Space with the Alchemical Derivatives

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept

Implementation of the Coupled-Cluster Method with Single, Double, and Triple Excitations using Tensor Decompositions

Molecular electrostatic potential at the atomic sites in the effective core potential approximation

Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative Corrections

On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions

Reactions of ZnR2 compounds with dibenzoyl: characterisation of the alkyl-transfer products and a striking product-inhibition effect

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals. ⬇️

Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. II. Neumann expansion of the exchange integrals ⬇️

Solid-state conversion of the solvated dimer [{tBuZn(μ-OtBu)(thf)}2] into a long overlooked trimeric [{tBuZnOtBu}3] species

Symphony on strong field approximation

Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function. ⬇️