| Updated core libraries of the ALPS project A Gaenko, AE Antipov, G Carcassi, T Chen, X Chen, Q Dong, L Gamper, ... Computer Physics Communications 213, 235-251, 2017 | 104 | 2017 |
| Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation A Devarajan, A Gaenko, J Autschbach The Journal of chemical physics 130 (19), 2009 | 49 | 2009 |
| Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds potential emissive and electron transport materials AV Gaenko, A Devarajan, IV Tselinskii, U Ryde The Journal of Physical Chemistry A 110 (25), 7935-7942, 2006 | 48 | 2006 |
| Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azomethane A Gaenko, A DeFusco, SA Varganov, TJ Martínez, MS Gordon The Journal of Physical Chemistry A 118 (46), 10902-10908, 2014 | 37 | 2014 |
| Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline AV Gaenko, A Devarajan, L Gagliardi, R Lindh, G Orlandi Theoretical Chemistry Accounts 118, 271-279, 2007 | 34 | 2007 |
| Generalized van Vleck perturbation theory (GVVPT2) study of the excited states of benzene and the azabenzenes A Devarajan, AV Gaenko, YG Khait, MR Hoffmann The Journal of Physical Chemistry A 112 (12), 2677-2682, 2008 | 23 | 2008 |
| Energy saving strategies for parallel applications with point-to-point communication phases V Sundriyal, M Sosonkina, A Gaenko, Z Zhang Journal of Parallel and Distributed Computing 73 (8), 1157-1169, 2013 | 21 | 2013 |
| Runtime procedure for energy savings in applications with point-to-point communications V Sundriyal, M Sosonkina, A Gaenko 2012 IEEE 24th International Symposium on Computer Architecture and High …, 2012 | 16 | 2012 |
| Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase–A density functional study A Devarajan, AV Gaenko, U Ryde Journal of inorganic biochemistry 102 (8), 1549-1557, 2008 | 14 | 2008 |
| Updated core libraries of the Alps project M Wallerberger, S Iskakov, A Gaenko, J Kleinhenz, I Krivenko, R Levy, ... arXiv preprint arXiv:1811.08331, 2018 | 13 | 2018 |
| Shared-memory parallelization of a local correlation multi-reference CI program JM Dieterich, DB Krisiloff, A Gaenko, F Libisch, TL Windus, MS Gordon, ... Computer Physics Communications 185 (12), 3175-3188, 2014 | 11 | 2014 |
| Role of electronic curve crossing of benzene S1 state in the photodissociation of aryl halides, effect of fluorination: RASSI‐SO MS‐CASPT2 study A Devarajan, A Gaenko, R Lindh, PÅ Malmqvist International Journal of Quantum Chemistry 109 (9), 1962-1974, 2009 | 11 | 2009 |
| Adaptive application composition in quantum chemistry L Li, JP Kenny, MS Wu, K Huck, A Gaenko, MS Gordon, CL Janssen, ... Architectures for Adaptive Software Systems: 5th International Conference on …, 2009 | 10 | 2009 |
| Spectral and density functional studies on the absorbance and fluorescence spectra of 2-R-5-phenyl-1, 3, 4-oxadiazoles and their conjugate acids AV Gaenko, A Devarajan, RE Trifonov, VA Ostrovskii The Journal of Physical Chemistry A 110 (28), 8750-8757, 2006 | 10 | 2006 |
| Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method A Gaenko, TL Windus, M Sosonkina, MS Gordon Journal of Chemical Theory and Computation 9 (1), 222-231, 2013 | 9 | 2013 |
| A theoretical and experimental study of dipole moments of 3-aminofurazans RE Trifonov, AV Gaenko, SN Vergizov, MB Shcherbinin, VA Ostrovskii Croatica chemica acta 76 (2), 177-182, 2003 | 9 | 2003 |
| Energy efficient communications in quantum chemistry applications V Sundriyal, M Sosonkina, A Gaenko Computer Science-Research and Development 29, 149-158, 2014 | 7 | 2014 |
| Synthesis and structure of tris (5-phenyltetrazol-1-yl) methane RE Trifonov, GV Gurskaya, AV Gaenko, VE Zavodnik, VA Ostrovskii Chemistry of Heterocyclic Compounds 43, 320-325, 2007 | 7 | 2007 |
| Fragment molecular orbital method adaptations for heterogeneous computing platforms SK Talamudupula, M Sosonkina, A Gaenko, MW Schmidt Procedia Computer Science 9, 489-497, 2012 | 5 | 2012 |
| Multi-level parallelization of the fragment molecular orbital method in GAMESS VA Mironov, Y Alexeev, DG Fedorov, H Umeda, S Pruitt, A Gaenko, ... Recent Advances of the Fragment Molecular Orbital Method: Enhanced …, 2021 | 4 | 2021 |
Roland LindhProfessor in Theoretical Chemistry, Uppsala University, SwedenOverená e-mailová adresa na: kemi.uu.se
