180 related articles for article (PubMed ID: 31365250)
1. An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with
Sattasathuchana T; Xu P; Gordon MS
J Phys Chem A; 2019 Oct; 123(39):8460-8475. PubMed ID: 31365250
[TBL] [Abstract][Full Text] [Related]
2. The dispersion interaction between quantum mechanics and effective fragment potential molecules.
Smith QA; Ruedenberg K; Gordon MS; Slipchenko LV
J Chem Phys; 2012 Jun; 136(24):244107. PubMed ID: 22755565
[TBL] [Abstract][Full Text] [Related]
3. Exchange-repulsion energy in QM/EFP.
Viquez Rojas CI; Fine J; Slipchenko LV
J Chem Phys; 2018 Sep; 149(9):094103. PubMed ID: 30195305
[TBL] [Abstract][Full Text] [Related]
4. Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.
Flick JC; Kosenkov D; Hohenstein EG; Sherrill CD; Slipchenko LV
J Chem Theory Comput; 2012 Aug; 8(8):2835-43. PubMed ID: 26592124
[TBL] [Abstract][Full Text] [Related]
5. Density functional theory based generalized effective fragment potential method.
Nguyen KA; Pachter R; Day PN
J Chem Phys; 2014 Jun; 140(24):244101. PubMed ID: 24985612
[TBL] [Abstract][Full Text] [Related]
6. Ab initio effective one-electron potential operators: Applications for charge-transfer energy in effective fragment potentials.
Błasiak B; Bednarska JD; Chołuj M; Góra RW; Bartkowiak W
J Comput Chem; 2021 Mar; 42(6):398-411. PubMed ID: 33349929
[TBL] [Abstract][Full Text] [Related]
7. Calculations on noncovalent interactions and databases of benchmark interaction energies.
Hobza P
Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
[TBL] [Abstract][Full Text] [Related]
8. Dispersion Interactions in QM/EFP.
Slipchenko LV; Gordon MS; Ruedenberg K
J Phys Chem A; 2017 Dec; 121(49):9495-9507. PubMed ID: 29120179
[TBL] [Abstract][Full Text] [Related]
9. Accurate first principles model potentials for intermolecular interactions.
Gordon MS; Smith QA; Xu P; Slipchenko LV
Annu Rev Phys Chem; 2013; 64():553-78. PubMed ID: 23561011
[TBL] [Abstract][Full Text] [Related]
10. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.
Nagata T; Fedorov DG; Kitaura K; Gordon MS
J Chem Phys; 2009 Jul; 131(2):024101. PubMed ID: 19603964
[TBL] [Abstract][Full Text] [Related]
11. Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding.
Viquez Rojas CI; Slipchenko LV
J Chem Theory Comput; 2020 Oct; 16(10):6408-6417. PubMed ID: 32786899
[TBL] [Abstract][Full Text] [Related]
12. Application of a semi-empirical dispersion correction for modeling water clusters.
De Silva N; Adreance MA; Gordon MS
J Comput Chem; 2019 Jan; 40(2):310-315. PubMed ID: 30368848
[TBL] [Abstract][Full Text] [Related]
13. Benzene-pyridine interactions predicted by the effective fragment potential method.
Smith QA; Gordon MS; Slipchenko LV
J Phys Chem A; 2011 May; 115(18):4598-609. PubMed ID: 21504175
[TBL] [Abstract][Full Text] [Related]
14. Solvent effects on the electronic transitions of p-nitroaniline: a QM/EFP study.
Kosenkov D; Slipchenko LV
J Phys Chem A; 2011 Feb; 115(4):392-401. PubMed ID: 21175204
[TBL] [Abstract][Full Text] [Related]
15. Fragment quantum mechanical calculation of proteins and its applications.
He X; Zhu T; Wang X; Liu J; Zhang JZ
Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
[TBL] [Abstract][Full Text] [Related]
16. Extension of the Effective Fragment Potential Method to Macromolecules.
Gurunathan PK; Acharya A; Ghosh D; Kosenkov D; Kaliman I; Shao Y; Krylov AI; Slipchenko LV
J Phys Chem B; 2016 Jul; 120(27):6562-74. PubMed ID: 27314461
[TBL] [Abstract][Full Text] [Related]
17. Fast fragments: the development of a parallel effective fragment potential method.
Netzloff HM; Gordon MS
J Comput Chem; 2004 Nov; 25(15):1926-35. PubMed ID: 15389744
[TBL] [Abstract][Full Text] [Related]
18. Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles.
Barcza B; Szirmai ÁB; Szántó KJ; Tajti A; Szalay PG
J Comput Chem; 2022 Jun; 43(16):1079-1093. PubMed ID: 35478353
[TBL] [Abstract][Full Text] [Related]
19. Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory.
Lao KU; Schäffer R; Jansen G; Herbert JM
J Chem Theory Comput; 2015 Jun; 11(6):2473-86. PubMed ID: 26575547
[TBL] [Abstract][Full Text] [Related]
20. Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking.
Kruse H; Šponer J
J Phys Chem A; 2019 Oct; 123(42):9209-9222. PubMed ID: 31560201
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
