147 related articles for article (PubMed ID: 22010698)
1. Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation.
Si D; Li H
J Chem Phys; 2011 Oct; 135(14):144107. PubMed ID: 22010698
[TBL] [Abstract][Full Text] [Related]
2. Analytic energy gradient in combined second-order Møller-Plesset perturbation theory and polarizable force field calculation.
Li H
J Phys Chem A; 2011 Oct; 115(42):11824-31. PubMed ID: 21905697
[TBL] [Abstract][Full Text] [Related]
3. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
[TBL] [Abstract][Full Text] [Related]
4. Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.
Nagata T; Fedorov DG; Li H; Kitaura K
J Chem Phys; 2012 May; 136(20):204112. PubMed ID: 22667545
[TBL] [Abstract][Full Text] [Related]
5. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.
Lima MC; Coutinho K; Canuto S; Rocha WR
J Phys Chem A; 2006 Jun; 110(22):7253-61. PubMed ID: 16737277
[TBL] [Abstract][Full Text] [Related]
6. Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.
Bozkaya U
J Chem Phys; 2013 Sep; 139(10):104116. PubMed ID: 24050337
[TBL] [Abstract][Full Text] [Related]
7. Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.
Bozkaya U; Sherrill CD
J Chem Phys; 2013 May; 138(18):184103. PubMed ID: 23676025
[TBL] [Abstract][Full Text] [Related]
8. Excited state geometry of photoactive yellow protein chromophore: a combined conductorlike polarizable continuum model and time-dependent density functional study.
Wang Y; Li H
J Chem Phys; 2010 Jul; 133(3):034108. PubMed ID: 20649309
[TBL] [Abstract][Full Text] [Related]
9. Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.
Thellamurege NM; Si D; Cui F; Li H
J Chem Phys; 2014 May; 140(17):174115. PubMed ID: 24811633
[TBL] [Abstract][Full Text] [Related]
10. An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies.
Baker J; Wolinski K
J Comput Chem; 2011 Nov; 32(15):3304-12. PubMed ID: 21953563
[TBL] [Abstract][Full Text] [Related]
11. On the convergence of Z-averaged perturbation theory.
Wheeler SE; Allen WD; Schaefer HF
J Chem Phys; 2008 Feb; 128(7):074107. PubMed ID: 18298140
[TBL] [Abstract][Full Text] [Related]
12. Explicitly correlated second-order Møller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions.
Bokhan D; Bernadotte S; Ten-No S
J Chem Phys; 2009 Aug; 131(8):084105. PubMed ID: 19725606
[TBL] [Abstract][Full Text] [Related]
13. Ab initio base-pairing energies of uracil and 5-hydroxyuracil with standard DNA bases at the BSSE-free DFT and MP2 theory levels.
Volk DE; Thiviyanathan V; Somasunderam A; Gorenstein DG
Org Biomol Chem; 2006 May; 4(9):1741-5. PubMed ID: 16633566
[TBL] [Abstract][Full Text] [Related]
14. Microhydration of guanine...cytosine base pairs, a theoretical Study on the role of water in stability, structure and tautomeric equilibrium.
Zelený T; Hobza P; Kabelác M
Phys Chem Chem Phys; 2009 May; 11(18):3430-5. PubMed ID: 19421545
[TBL] [Abstract][Full Text] [Related]
15. Modeling protic to dipolar aprotic solvent rate acceleration and leaving group effects in S(N)2 reactions: A theoretical study of the reaction of acetate ion with ethyl halides in aqueous and dimethyl sulfoxide solutions.
Tondo DW; Pliego JR
J Phys Chem A; 2005 Jan; 109(3):507-11. PubMed ID: 16833372
[TBL] [Abstract][Full Text] [Related]
16. Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach.
Hesselmann A; Jansen G; Schütz M
J Am Chem Soc; 2006 Sep; 128(36):11730-1. PubMed ID: 16953592
[TBL] [Abstract][Full Text] [Related]
17. Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states.
Hellweg A; Grün SA; Hättig C
Phys Chem Chem Phys; 2008 Jul; 10(28):4119-27. PubMed ID: 18612515
[TBL] [Abstract][Full Text] [Related]
18. Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller-Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2.
Krause C; Werner HJ
J Chem Theory Comput; 2019 Feb; 15(2):987-1005. PubMed ID: 30571916
[TBL] [Abstract][Full Text] [Related]
19. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.
Bozkaya U; Turney JM; Yamaguchi Y; Schaefer HF; Sherrill CD
J Chem Phys; 2011 Sep; 135(10):104103. PubMed ID: 21932872
[TBL] [Abstract][Full Text] [Related]
20. Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.
Li H
J Chem Phys; 2009 Nov; 131(18):184103. PubMed ID: 19916594
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
