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The Journal of Chemical Physics|February 1, 2023
Douglas-Kroll and infinite order two-component transformations of Dirac-Fock operatorNobuki Inoue, Takahito NakajimaJournal of Computational Chemistry|July 11, 2023
Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent Breit interactionNobuki Inoue, Takahito NakajimaJournal of Computational Chemistry|January 16, 2023
Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functionsNobuki Inoue, Takahito NakajimaThe Journal of Chemical Physics|April 6, 2026
Relativistic two-component transformation inclusive contraction scheme on atomic mean field and its scalable approximationNobuki InoueFaraday Discussions|November 1, 2018
Structural transition pathway and bipolar switching of the GeTe-Sb<sub>2</sub>Te<sub>3</sub> superlattice as interfacial phase-change memoryNobuki Inoue, Hisao NakamuraJournal of Computational Chemistry|May 25, 2026
Correction Scheme for Molecular Total Energies From Quantum Phase Estimation Under Limited Qubit ResourcesNobuki Inoue, Hisao NakamuraPhysical Chemistry Chemical Physics : PCCP|May 5, 2017
A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode modelTomomi Shimazaki, Takahito NakajimaThe Journal of Chemical Physics|February 23, 2015
Theoretical study of a screened Hartree-Fock exchange potential using position-dependent atomic dielectric constantsTomomi Shimazaki, Takahito NakajimaThe Journal of Chemical Physics|June 3, 2019
Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theoryNoriyuki Minezawa, Takahito NakajimaThe Journal of Physical Chemistry Letters|September 21, 2017
Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K ComputerTakahito Nakajima, Keisuke SawadaPageof 25