Background and activities
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
Journal publications
- (2019) An efficient algorithm for Cholesky decomposition of electron repulsion integrals. Journal of Chemical Physics. vol. 150 (19).
- (2018) Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. vol. 14 (8).
- (2018) A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics. vol. 148:064106 (6).
- (2017) Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. Journal of Physical Chemistry A. vol. 121 (5).
- (2017) Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. Journal of Chemical Physics. vol. 146 (14).
- (2017) Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption. Nature Communications. vol. 8 (1).
- (2017) Crossing conditions in coupled cluster theory. Journal of Chemical Physics. vol. 147 (16).
- (2017) Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. The Journal of Physical Chemistry Letters. vol. 8 (19).
- (2017) Density-Based Multilevel Hartree-Fock Model. Journal of Chemical Theory and Computation. vol. 13 (11).
- (2017) Tautomerization of thymine using ultraviolet light. Langmuir. vol. 33 (38).
- (2016) Optical Rotation Calculations for a Set of Pyrrole Compounds. Journal of Physical Chemistry A. vol. 120.
- (2016) Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. Journal of Physical Chemistry A. vol. 120 (40).
- (2016) Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. Journal of Chemical Theory and Computation. vol. 12.
- (2016) Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. Journal of Chemical Theory and Computation. vol. 12 (6).
- (2016) The multilevel CC3 coupled cluster model. Journal of Chemical Physics. vol. 145:044111 (4).
- (2016) Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes. ChemPhysChem. vol. 17 (18).
- (2016) A ReaxFF force field for sodium intrusion in graphitic cathodes. Physical Chemistry, Chemical Physics - PCCP. vol. 18 (46).
- (2016) Chemically accurate energy barriers of small gas molecules in through hexagonal water rings. Physical Chemistry, Chemical Physics - PCCP. vol. 18.
- (2015) Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. Journal of Chemical Physics. vol. 143 (18).
- (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. vol. 119 (40).