| Publication | Date of Publication | Type |
|---|
Inductive proof of Borchardt's theorem
Journal of Mathematical Chemistry | 2024-03-05 | Paper |
\texttt{Procrustes}: a python library to find transformations that maximize the similarity between matrices
Computer Physics Communications | 2023-03-31 | Paper |
On the impossibility of unambiguously selecting the best model for fitting data
Journal of Mathematical Chemistry | 2019-09-04 | Paper |
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
Computer Physics Communications | 2016-11-10 | Paper |
Molecular alignment as a penalized permutation Procrustes problem
Journal of Mathematical Chemistry | 2013-04-08 | Paper |
A variational principle for the electron density using the exchange hole \& its implications for \(N\)-representability
Physics Letters. A | 2013-01-22 | Paper |
Newton trajectories for finding stationary points on molecular potential energy surfaces
Journal of Mathematical Chemistry | 2011-12-15 | Paper |
Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
Journal of Mathematical Chemistry | 2011-11-08 | Paper |
Failure of the Weizsäcker kinetic energy functional for one-, two-, and three-electron distribution functions
Journal of Mathematical Chemistry | 2011-11-08 | Paper |
Assessment of the March-Santamaria kinetic energy pair-density functional
Journal of Mathematical Chemistry | 2011-11-08 | Paper |
Variational density matrix optimization using semidefinite programming
Computer Physics Communications | 2011-08-09 | Paper |
Exchange-correlation functionals from the identical-particle Ornstein-Zernike equation: Basic formulation and numerical algorithms
International Journal of Modern Physics B | 2011-06-27 | Paper |
The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix
Journal of Mathematical Chemistry | 2011-02-18 | Paper |
A confined noninteracting many electron system: accurate corrections to a statistical model
Physics Letters. A | 2010-06-02 | Paper |
Computing the chemical reaction path with a ray-based fast marching technique for solving the Hamilton-Jacobi equation in a general coordinate system
Journal of Mathematical Chemistry | 2009-09-02 | Paper |
A perspective on the link between the exchange(-correlation) hole and dispersion forces
Journal of Mathematical Chemistry | 2009-06-30 | Paper |
A physically motivated sparse cubature scheme with applications to molecular density-functional theory
Journal of Physics A: Mathematical and Theoretical | 2008-09-24 | Paper |
The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons
Journal of Mathematical Chemistry | 2008-05-21 | Paper |
Fast marching method for calculating reactive trajectories for chemical reactions
Journal of Mathematical Chemistry | 2007-05-24 | Paper |
Generalized density functional theories using the k-electron densities: Development of kinetic energy functionals
Journal of Mathematical Physics | 2007-05-16 | Paper |
On the distribution of eigenvalues of grand canonical density matrices
Journal of Statistical Physics | 2003-08-06 | Paper |
