197 related articles for article (PubMed ID: 16833570)
21. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
Schwabe T; Grimme S
Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
[TBL] [Abstract][Full Text] [Related]
22. Extrapolating to the one-electron basis-set limit in electronic structure calculations.
Varandas AJ
J Chem Phys; 2007 Jun; 126(24):244105. PubMed ID: 17614535
[TBL] [Abstract][Full Text] [Related]
23. Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory.
Pollack L; Windus TL; de Jong WA; Dixon DA
J Phys Chem A; 2005 Aug; 109(31):6934-8. PubMed ID: 16834051
[TBL] [Abstract][Full Text] [Related]
24. Roles of K151 and D180 in L-2-haloacid dehalogenase from Pseudomonas sp. YL: analysis by molecular dynamics and ab initio fragment molecular orbital calculations.
Nakamura T; Yamaguchi A; Kondo H; Watanabe H; Kurihara T; Esaki N; Hirono S; Tanaka S
J Comput Chem; 2009 Dec; 30(16):2625-34. PubMed ID: 19373895
[TBL] [Abstract][Full Text] [Related]
25. Ab initio model study on acetylcholinesterase catalysis: potential energy surfaces of the proton transfer reactions.
Tachikawa H; Igarashi M; Nishihira J; Ishibashi T
J Photochem Photobiol B; 2005 Apr; 79(1):11-23. PubMed ID: 15792875
[TBL] [Abstract][Full Text] [Related]
26. Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method.
Pruitt SR; Steinmann C
J Phys Chem A; 2017 Mar; 121(8):1797-1807. PubMed ID: 28177633
[TBL] [Abstract][Full Text] [Related]
27. Origins of stereoselectivity in the Diels-Alder addition of chiral hydroxyalkyl vinyl ketones to cyclopentadiene: a quantitative computational study.
Bakalova SM; Kaneti J
J Phys Chem A; 2008 Dec; 112(50):13006-16. PubMed ID: 18637663
[TBL] [Abstract][Full Text] [Related]
28. Pi-pi interaction in pyridine.
Mishra BK; Sathyamurthy N
J Phys Chem A; 2005 Jan; 109(1):6-8. PubMed ID: 16839083
[TBL] [Abstract][Full Text] [Related]
29. Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene.
Wheeler SE; Ess DH; Houk KN
J Phys Chem A; 2008 Feb; 112(8):1798-807. PubMed ID: 18247512
[TBL] [Abstract][Full Text] [Related]
30. Intermolecular potentials of the silane dimer calculated with Hartree-Fock theory, Møller-Plesset perturbation theory, and density functional theory.
Pai CC; Li AH; Chao SD
J Phys Chem A; 2007 Nov; 111(46):11922-9. PubMed ID: 17963367
[TBL] [Abstract][Full Text] [Related]
31. Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.
Komeiji Y; Ishikawa T; Mochizuki Y; Yamataka H; Nakano T
J Comput Chem; 2009 Jan; 30(1):40-50. PubMed ID: 18504778
[TBL] [Abstract][Full Text] [Related]
32. The effective fragment molecular orbital method for fragments connected by covalent bonds.
Steinmann C; Fedorov DG; Jensen JH
PLoS One; 2012; 7(7):e41117. PubMed ID: 22844433
[TBL] [Abstract][Full Text] [Related]
33. Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models.
Ess DH; Houk KN
J Am Chem Soc; 2008 Aug; 130(31):10187-98. PubMed ID: 18613669
[TBL] [Abstract][Full Text] [Related]
34. Mechanistic aspects of propene epoxidation by hydrogen peroxide. Catalytic role of water molecules, external electric field, and zeolite framework of TS-1.
Stare J; Henson NJ; Eckert J
J Chem Inf Model; 2009 Apr; 49(4):833-46. PubMed ID: 19267473
[TBL] [Abstract][Full Text] [Related]
35. Ab initio calculations on halogen-bonded complexes and comparison with density functional methods.
Lu YX; Zou JW; Fan JC; Zhao WN; Jiang YJ; Yu QS
J Comput Chem; 2009 Apr; 30(5):725-32. PubMed ID: 18727160
[TBL] [Abstract][Full Text] [Related]
36. Conformational stability, vibrational assignmenents, barriers to internal rotations and ab initio calculations of 2-aminophenol (d 0 and d3).
Soliman UA; Hassan AM; Mohamed TA
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):688-700. PubMed ID: 17376737
[TBL] [Abstract][Full Text] [Related]
37. Ge3H(n)- anions (n = 0-5) and their neutral analogues: a theoretical investigation on the structure, stability, and thermochemistry.
Antoniotti P; Borocci S; Grandinetti F
J Phys Chem A; 2006 Aug; 110(30):9429-37. PubMed ID: 16869693
[TBL] [Abstract][Full Text] [Related]
38. Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations.
Walker RC; Mercer IP; Gould IR; Klug DR
J Comput Chem; 2007 Jan; 28(2):478-90. PubMed ID: 17186476
[TBL] [Abstract][Full Text] [Related]
39. Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory.
Fedorov DG; Ishimura K; Ishida T; Kitaura K; Pulay P; Nagase S
J Comput Chem; 2007 Jul; 28(9):1476-1484. PubMed ID: 17330884
[TBL] [Abstract][Full Text] [Related]
40. Change in a protein's electronic structure induced by an explicit solvent: an ab initio fragment molecular orbital study of ubiquitin.
Komeiji Y; Ishida T; Fedorov DG; Kitaura K
J Comput Chem; 2007 Jul; 28(10):1750-62. PubMed ID: 17340606
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]