publication venue for
- An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions. 44:1998-2015. 2023
- Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry. 44:697-709. 2023
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IOData : A python library for reading, writing, and converting computational chemistry file formats and generating input files. 42:458-464. 2021 -
Orbital energies and nuclear forces in
DFT : Interpretation and validation. 42:334-343. 2021 - Nine questions on energy decomposition analysis. 40:2248-2283. 2019
- Bayesian uncertainty quantification in inverse modeling of electrochemical systems. 40:740-752. 2019
- A reference‐free stockholder partitioning method based on the force on electrons. 39:1044-1050. 2018
- The general setting for the zero‐flux condition: The lagrangian and zero‐flux conditions that give the heisenberg equation of motion. 39:1051-1058. 2018
- Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties. 38:81-86. 2017
- Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling. 35:1545-1551. 2014
- Efficient parameterization of torsional terms for force fields. 35:1438-1445. 2014
- Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density. 32:3485-3496. 2011
- Empirical prediction of protein pKavalues with residue mutation. 32:2140-2148. 2011
- A self‐consistent Hirshfeld method for the atom in the molecule based on minimization of information loss. 32:1561-1567. 2011
- An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces. 30:1082-1092. 2009
- Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation. 25:309-309. 2004
- Comparison of localization and delocalization indices obtained with Hartree–Fock and conventional correlated methods: Effect of Coulomb correlation. 24:1720-1729. 2003
- A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory. 24:379-385. 2003
- A metropolis Monte Carlo method for computing microcanonical statistical rate constants. 12:391-401. 1991