162 related articles for article (PubMed ID: 20401321)
21. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.
Leverentz HR; Truhlar DG
J Phys Chem A; 2008 Jul; 112(26):6009-16. PubMed ID: 18540587
[TBL] [Abstract][Full Text] [Related]
22. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms.
Yu H; Truhlar DG
J Chem Theory Comput; 2015 Jul; 11(7):2968-83. PubMed ID: 26575734
[TBL] [Abstract][Full Text] [Related]
23. The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).
Oliveira RSS; Oliveira MAS; Borges I
J Mol Model; 2023 Nov; 29(11):357. PubMed ID: 37917318
[TBL] [Abstract][Full Text] [Related]
24. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
Liakos DG; Neese F
J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
[TBL] [Abstract][Full Text] [Related]
25. Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel.
Liang R; Swanson JM; Voth GA
J Chem Theory Comput; 2014 Jan; 10(1):451-462. PubMed ID: 25104919
[TBL] [Abstract][Full Text] [Related]
26. Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.
Rapacioli M; Spiegelman F; Talbi D; Mineva T; Goursot A; Heine T; Seifert G
J Chem Phys; 2009 Jun; 130(24):244304. PubMed ID: 19566150
[TBL] [Abstract][Full Text] [Related]
27. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
[TBL] [Abstract][Full Text] [Related]
28. Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results.
Leverentz HR; Qi HW; Truhlar DG
J Chem Theory Comput; 2013 Feb; 9(2):995-1006. PubMed ID: 26588742
[TBL] [Abstract][Full Text] [Related]
29. A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries.
Nachimuthu S; Gao J; Truhlar DG
Chem Phys; 2012 May; 400():8-12. PubMed ID: 23230346
[TBL] [Abstract][Full Text] [Related]
30. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods.
Kromann JC; Steinmann C; Jensen JH
J Chem Phys; 2018 Sep; 149(10):104102. PubMed ID: 30219007
[TBL] [Abstract][Full Text] [Related]
31. Modulation of dopaminergic neurotransmission in the 6-hydroxydopamine lesioned rotational model by peptidomimetic analogues of L-prolyl-L-leucyl-glycinamide.
Ott MC; Mishra RK; Johnson RL
Brain Res; 1996 Oct; 737(1-2):287-91. PubMed ID: 8930377
[TBL] [Abstract][Full Text] [Related]
32. Down-regulation of haloperidol-induced striatal dopamine receptor supersensitivity by active analogues of L-prolyl-L-leucyl-glycinamide (PLG).
Rajakumar G; Naas F; Johnson RL; Chiu S; Yu KL; Mishra RK
Peptides; 1987; 8(5):855-61. PubMed ID: 2893360
[TBL] [Abstract][Full Text] [Related]
33. Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.
Göller AH
J Comput Aided Mol Des; 2022 Nov; 36(11):805-824. PubMed ID: 36319876
[TBL] [Abstract][Full Text] [Related]
34. Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules.
Lai TY; Yang CY; Lin HJ; Yang CY; Hu WP
J Chem Phys; 2011 Jun; 134(24):244110. PubMed ID: 21721615
[TBL] [Abstract][Full Text] [Related]
35. Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
de M Seabra G; Walker RC; Elstner M; Case DA; Roitberg AE
J Phys Chem A; 2007 Jul; 111(26):5655-64. PubMed ID: 17521173
[TBL] [Abstract][Full Text] [Related]
36. Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry.
Isegawa M; Fiedler L; Leverentz HR; Wang Y; Nachimuthu S; Gao J; Truhlar DG
J Chem Theory Comput; 2013 Jan; 9(1):33-45. PubMed ID: 23704835
[TBL] [Abstract][Full Text] [Related]
37. The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations.
Kozlowski PM; Kumar M; Piecuch P; Li W; Bauman NP; Hansen JA; Lodowski P; Jaworska M
J Chem Theory Comput; 2012 Jun; 8(6):1870-94. PubMed ID: 26593822
[TBL] [Abstract][Full Text] [Related]
38. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
Maupin CM; Aradi B; Voth GA
J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
[TBL] [Abstract][Full Text] [Related]
39. Benchmarking DFT Functionals for Excited-State Calculations of Donor-Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing.
Hall D; Sancho-García JC; Pershin A; Beljonne D; Zysman-Colman E; Olivier Y
J Phys Chem A; 2023 Jun; 127(21):4743-4757. PubMed ID: 37196185
[TBL] [Abstract][Full Text] [Related]
40. Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment.
Islam SM; Roy PN
J Chem Theory Comput; 2012 Jul; 8(7):2412-23. PubMed ID: 26588973
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]