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Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Free accessArXiv | 2013| -
Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water
American Chemical Society | 2014| -
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
National licenceRoyal Society of Chemistry | 2013| -
Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals
American Chemical Society | 2020| -
Direct unconstrained variable-metric localization of one-electron orbitals
Free accessArXiv | 2020| -
Unraveling the Origins of Strong and Reversible Chemisorption of Carbon Dioxide in a Green Metal–Organic Framework
American Chemical Society | 2021| -
Communication: Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems
Free accessAmerican Institute of Physics | 2018| -
Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules
Royal Society of Chemistry | 2018| -
Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water
American Chemical Society | 2019| -
Contribution of the Covalent Component of the Hydrogen-Bond Network to the Properties of Liquid Water
American Chemical Society | 2018| -
Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
Free accessArXiv | 2018| -
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
American Chemical Society | 2013| -
An efficient self-consistent field method for large systems of weakly interacting components
Online Contents | 2006| -
Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme
Online Contents | 2006|
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