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Journal of Molecular Modeling|September 4, 2012
Computational study of Be2 using Piris natural orbital functionalsJon M Matxain, Fernando Ruipérez, Mario PirisThe Journal of Physical Chemistry Letters|November 28, 2024
Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical SimulationsMario Piris, Xabier Lopez, Jesus M UgaldeJournal of Chemical Theory and Computation|February 21, 2025
Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized SamplingJuan Felipe Huan Lew-Yee, Mario PirisChemistry (Weinheim an Der Bergstrasse, Germany)|January 30, 2016
The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional PerspectiveMario Piris, Xabier Lopez, Jesus M UgaldeThe Journal of Chemical Physics|June 10, 2008
Electron-pair density relaxation holesMario Piris, Xabier Lopez, Jesus M UgaldeJournal of Chemical Theory and Computation|May 15, 2019
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded ComplexesRobert Zaleśny, Miroslav Medved', Sebastian P Sitkiewicz, et al.Chemical Science|February 19, 2026
Correction: Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H<sub>3</sub><sup></sup>Josene M Toldo, Jakob K Staab, Eduard Matito, et al.The Journal of Physical Chemistry Letters|June 23, 2022
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?Sebastian P Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, et al.Physical Chemistry Chemical Physics : PCCP|May 23, 2020
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilitiesPau Besalú-Sala, Sebastian P Sitkiewicz, Pedro Salvador, et al.Physical Chemistry Chemical Physics : PCCP|March 29, 2017
The aromaticity of dicupra[10]annulenesRafael Grande-Aztatzi, Jose M Mercero, Eduard Matito, et al.Pageof 19