404 related articles for article (PubMed ID: 25973745)
21. Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory.
Kołaski M; Kumar A; Singh NJ; Kim KS
Phys Chem Chem Phys; 2011 Jan; 13(3):991-1001. PubMed ID: 21063580
[TBL] [Abstract][Full Text] [Related]
22. Competition and interplay between σ-hole and π-hole interactions: a computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with ammonia.
Solimannejad M; Ramezani V; Trujillo C; Alkorta I; Sánchez-Sanz G; Elguero J
J Phys Chem A; 2012 May; 116(21):5199-206. PubMed ID: 22506896
[TBL] [Abstract][Full Text] [Related]
23. New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems.
Rigby J; Izgorodina EI
J Chem Theory Comput; 2014 Aug; 10(8):3111-22. PubMed ID: 26588282
[TBL] [Abstract][Full Text] [Related]
24. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
Miliordos E; Aprà E; Xantheas SS
J Phys Chem A; 2014 Sep; 118(35):7568-78. PubMed ID: 24761749
[TBL] [Abstract][Full Text] [Related]
25. 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]
26. Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions.
Thanthiriwatte KS; Hohenstein EG; Burns LA; Sherrill CD
J Chem Theory Comput; 2011 Jan; 7(1):88-96. PubMed ID: 26606221
[TBL] [Abstract][Full Text] [Related]
27. Assessing the accuracy of SAPT(DFT) interaction energies by comparison with experimentally derived noble gas potentials and molecular crystal lattice energies.
Bordner AJ
Chemphyschem; 2012 Dec; 13(17):3981-8. PubMed ID: 23060262
[TBL] [Abstract][Full Text] [Related]
28. Halogen-bonding interactions with π systems: CCSD(T), MP2, and DFT calculations.
Forni A; Pieraccini S; Rendine S; Gabas F; Sironi M
Chemphyschem; 2012 Dec; 13(18):4224-34. PubMed ID: 23169496
[TBL] [Abstract][Full Text] [Related]
29. Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies.
Parker TM; Burns LA; Parrish RM; Ryno AG; Sherrill CD
J Chem Phys; 2014 Mar; 140(9):094106. PubMed ID: 24606352
[TBL] [Abstract][Full Text] [Related]
30. Complexes between dihydrogen and amine, phosphine, and arsine derivatives. Hydrogen bond versus pnictogen interaction.
Grabowski SJ; Alkorta I; Elguero J
J Phys Chem A; 2013 Apr; 117(15):3243-51. PubMed ID: 23514567
[TBL] [Abstract][Full Text] [Related]
31. 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]
32. Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems.
Boese AD
J Chem Theory Comput; 2013 Oct; 9(10):4403-13. PubMed ID: 26589157
[TBL] [Abstract][Full Text] [Related]
33. Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions.
Stasyuk OA; Sedlak R; Guerra CF; Hobza P
J Chem Theory Comput; 2018 Jul; 14(7):3440-3450. PubMed ID: 29926727
[TBL] [Abstract][Full Text] [Related]
34. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
Göltl F; Grüneis A; Bučko T; Hafner J
J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
[TBL] [Abstract][Full Text] [Related]
35. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.
Dabkowska I; Jurecka P; Hobza P
J Chem Phys; 2005 May; 122(20):204322. PubMed ID: 15945739
[TBL] [Abstract][Full Text] [Related]
36. Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit.
Řezáč J; Hobza P
J Chem Theory Comput; 2011 Mar; 7(3):685-9. PubMed ID: 26596299
[TBL] [Abstract][Full Text] [Related]
37. Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes.
Hapka M; Żuchowski PS; Szczęśniak MM; Chałasiński G
J Chem Phys; 2012 Oct; 137(16):164104. PubMed ID: 23126692
[TBL] [Abstract][Full Text] [Related]
38. Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons.
Cabaleiro-Lago EM; Carrazana-García JA; Rodríguez-Otero J
J Chem Phys; 2009 Jun; 130(23):234307. PubMed ID: 19548727
[TBL] [Abstract][Full Text] [Related]
39. Intermolecular forces and molecular dynamics simulation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) using symmetry adapted perturbation theory.
Taylor DE
J Phys Chem A; 2013 Apr; 117(16):3507-20. PubMed ID: 23565605
[TBL] [Abstract][Full Text] [Related]
40. Intermolecular weak interactions in HTeXH dimers (X=O, S, Se, Te): hydrogen bonds, chalcogen-chalcogen contacts and chiral discrimination.
Sánchez-Sanz G; Trujillo C; Alkorta I; Elguero J
Chemphyschem; 2012 Feb; 13(2):496-503. PubMed ID: 22253208
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
