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The Journal of Chemical Physics|September 1, 2019
Multipole-based distance-dependent screening of Coulomb integralsAndreas Irmler, Fabian PaulyJournal of Chemical Theory and Computation|August 7, 2018
Robust Periodic Fock Exchange with Atom-Centered Gaussian Basis SetsAndreas Irmler, Asbjörn M Burow, Fabian PaulyACS Applied Materials & Interfaces|April 16, 2015
Electric transport properties of surface-anchored metal-organic frameworks and the effect of ferrocene loadingJianxi Liu, Tobias Wächter, Andreas Irmler, et al.Nano Letters|June 19, 2015
Highly Ordered Surface Self-Assembly of Fe₄ Single Molecule MagnetsPhilipp Erler, Peter Schmitt, Nicole Barth, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 9, 2016
Redox-Active Tetraruthenium Macrocycles Built from 1,4-Divinylphenylene-Bridged Diruthenium ComplexesStefan Scheerer, Michael Linseis, Evelyn Wuttke, et al.The Journal of Chemical Physics|September 16, 2019
Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theoryAndreas Irmler, Andreas GrüneisThe Journal of Chemical Physics|July 12, 2023
Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approachMatthias Blaschke, Fabian PaulyACS Nano|August 31, 2025
Revealing Molecule-Internal Mechanisms that Control Phonon Heat Transport through Single-Molecule Junctions by a Genetic AlgorithmMatthias Blaschke, Fabian PaulyThe Journal of Chemical Physics|July 9, 2021
Focal-point approach with pair-specific cusp correction for coupled-cluster theoryAndreas Irmler, Alejandro Gallo, Andreas GrüneisNature Communications|October 14, 2025
Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large moleculesTobias Schäfer, Andreas Irmler, Alejandro Gallo, et al.Pageof 6