Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP G Tirimbò, V Sundaram, O Çaylak, W Scharpach, J Sijen, C Junghans, ... The Journal of Chemical Physics 152 (11), 2020 | 28 | 2020 |
Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents V Sundaram, AV Lyulin, B Baumeier The Journal of Physical Chemistry B 124 (48), 11030-11039, 2020 | 8 | 2020 |
Effect of B-site cation ordering on high temperature thermoelectric behavior of BaxSr2− xTiFeO6 double perovskites DS Gyan, V Sundram, A Dwivedi, S Bhowmick, T Maiti Journal of Physics: Condensed Matter 32 (23), 235401, 2020 | 5 | 2020 |
Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene V Sundaram, AV Lyulin, B Baumeier The Journal of Physical Chemistry B 126 (38), 7445-7453, 2022 | 2 | 2022 |
Time-Dependent Density Functional Theory and Green’s Functions Methods with the Bethe–Salpeter Equation W Scharpach, Z Chen, V Sundaram, B Baumeier Elsevier, 2023 | 1 | 2023 |
Excitons in Polymer-Fullerene Morphologies: Multiscale Modeling, Implementation and Application V Sundaram | | 2024 |
Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded -Bethe--Salpeter Equation V Sundaram, B Baumeier | | 2024 |
Electronic Excitations from GW-BSE in Large Molecular Systems via hybrid embeddings V Sundaram, R Gerritsen, B Baumeier APS March Meeting Abstracts 2022, M48. 009, 2022 | | 2022 |
VOTCA and LAMMPS for electronic spectroscopy and transport B Baumeier, C Junghans, R Gerritsen, V Sundaram Los Alamos National Laboratory (LANL), Los Alamos, NM (United States), 2021 | | 2021 |