| Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method … Y Guo, C Riplinger, U Becker, DG Liakos, Y Minenkov, L Cavallo, ... The Journal of chemical physics 148 (1), 2018 | 506 | 2018 |
| Comprehensive benchmark results for the domain based local pair natural orbital coupled cluster method (DLPNO-CCSD (T)) for closed-and open-shell systems DG Liakos, Y Guo, F Neese The Journal of Physical Chemistry A 124 (1), 90-100, 2019 | 204 | 2019 |
| SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron … Y Guo, K Sivalingam, EF Valeev, F Neese The Journal of chemical physics 144 (9), 2016 | 175 | 2016 |
| Aggregation-induced fluorescence emission properties of dicyanomethylene-1, 4-dihydropyridine derivatives H Li, Y Guo, G Li, H Xiao, Y Lei, X Huang, J Chen, H Wu, J Ding, Y Cheng The Journal of Physical Chemistry C 119 (12), 6737-6748, 2015 | 96 | 2015 |
| BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 2020 | 88 | 2020 |
| Multi-stimulus-responsive fluorescent properties of donor-π-acceptor indene-1, 3-dionemethylene-1, 4-dihydropyridine derivatives Y Lei, Y Liu, Y Guo, J Chen, X Huang, W Gao, L Qian, H Wu, M Liu, ... The Journal of Physical Chemistry C 119 (40), 23138-23148, 2015 | 84 | 2015 |
| Detailed pair natural orbital-based coupled cluster studies of spin crossover energetics BM Flöser, Y Guo, C Riplinger, F Tuczek, F Neese Journal of chemical theory and computation 16 (4), 2224-2235, 2020 | 65 | 2020 |
| Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T/T)] Y Guo, C Riplinger, DG Liakos, U Becker, M Saitow, F Neese The Journal of chemical physics 152 (2), 2020 | 60 | 2020 |
| A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems W Li, Y Guo, S Li Physical Chemistry Chemical Physics 14 (21), 7854-7862, 2012 | 58 | 2012 |
| Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled … Y Guo, U Becker, F Neese The Journal of Chemical Physics 148 (12), 2018 | 50 | 2018 |
| Mechanochromic and acidochromic response of 4H-pyran derivatives with aggregation-induced emission properties Y Zhou, Y Liu, Y Guo, M Liu, J Chen, X Huang, W Gao, J Ding, Y Cheng, ... Dyes and Pigments 141, 428-440, 2017 | 48 | 2017 |
| Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems Y Guo, W Li, S Li The Journal of Physical Chemistry A 118 (39), 8996-9004, 2014 | 43 | 2014 |
| Cluster-in-molecule local correlation method with an accurate distant pair correction for large systems Z Ni, Y Guo, F Neese, W Li, S Li Journal of Chemical Theory and Computation 17 (2), 756-766, 2021 | 37 | 2021 |
| Piezochromism, acidochromism, solvent-induced emission changes and cell imaging of D-π-A 1, 4-dihydropyridine derivatives with aggregation-induced emission properties Y Lei, D Yang, H Hua, C Dai, L Wang, M Liu, X Huang, Y Guo, Y Cheng, ... Dyes and Pigments 133, 261-272, 2016 | 37 | 2016 |
| Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12) Y Guo, K Sivalingam, EF Valeev, F Neese The Journal of Chemical Physics 147, 064110, 2017 | 30 | 2017 |
| D-π-A benzo [c][1, 2, 5] selenadiazole-based derivatives via an ethynyl bridge: Photophysical properties, solvatochromism and applications as fluorescent sensors H Li, Y Guo, Y Lei, W Gao, M Liu, J Chen, Y Hu, X Huang, H Wu Dyes and Pigments 112, 105-115, 2015 | 29 | 2015 |
| An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices C Kollmar, K Sivalingam, Y Guo, F Neese The Journal of Chemical Physics 155 (23), 2021 | 23 | 2021 |
| Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction Y Guo, K Sivalingam, F Neese The Journal of Chemical Physics 154 (21), 2021 | 20 | 2021 |
| An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix Y Guo, W Li, S Li The Journal of chemical physics 135 (13), 2011 | 19 | 2011 |
| The static–dynamic–static family of methods for strongly correlated electrons: methodology and benchmarking Y Song, Y Guo, Y Lei, N Zhang, W Liu New Horizons in Computational Chemistry Software, 181-236, 2022 | 18 | 2022 |
Frank NeeseMax Planck Institute für KohlenforschungVerified email at kofo.mpg.de
