640 related articles for article (PubMed ID: 17461619)
1. Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde.
Nielsen CB; Christiansen O; Mikkelsen KV; Kongsted J
J Chem Phys; 2007 Apr; 126(15):154112. PubMed ID: 17461619
[TBL] [Abstract][Full Text] [Related]
2. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties.
Jacob CR; Neugebauer J; Jensen L; Visscher L
Phys Chem Chem Phys; 2006 May; 8(20):2349-59. PubMed ID: 16710483
[TBL] [Abstract][Full Text] [Related]
3. The polarizable embedding coupled cluster method.
Sneskov K; Schwabe T; Kongsted J; Christiansen O
J Chem Phys; 2011 Mar; 134(10):104108. PubMed ID: 21405157
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
Manzoni V; Lyra ML; Coutinho K; Canuto S
J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
[TBL] [Abstract][Full Text] [Related]
6. Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting.
Kats D; Korona T; Schütz M
J Chem Phys; 2007 Aug; 127(6):064107. PubMed ID: 17705588
[TBL] [Abstract][Full Text] [Related]
7. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models.
Kállay M; Gauss J
J Chem Phys; 2004 Nov; 121(19):9257-69. PubMed ID: 15538846
[TBL] [Abstract][Full Text] [Related]
8. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
Koch DM; Peslherbe GH
J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
[TBL] [Abstract][Full Text] [Related]
9. A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water.
Ludwig V; Coutinho K; Canuto S
Phys Chem Chem Phys; 2007 Sep; 9(35):4907-12. PubMed ID: 17912421
[TBL] [Abstract][Full Text] [Related]
10. Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water.
Paterson MJ; Kongsted J; Christiansen O; Mikkelsen KV; Nielsen CB
J Chem Phys; 2006 Nov; 125(18):184501. PubMed ID: 17115759
[TBL] [Abstract][Full Text] [Related]
11. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
Jiang N; Ma J
J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
[TBL] [Abstract][Full Text] [Related]
12. Double-hybrid density functional theory for excited electronic states of molecules.
Grimme S; Neese F
J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
[TBL] [Abstract][Full Text] [Related]
13. QM/MM calculation of solvent effects on absorption spectra of guanine.
Parac M; Doerr M; Marian CM; Thiel W
J Comput Chem; 2010 Jan; 31(1):90-106. PubMed ID: 19412906
[TBL] [Abstract][Full Text] [Related]
14. Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.
Kongsted J; Nielsen CB; Mikkelsen KV; Christiansen O; Ruud K
J Chem Phys; 2007 Jan; 126(3):034510. PubMed ID: 17249887
[TBL] [Abstract][Full Text] [Related]
15. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.
Rohrdanz MA; Martins KM; Herbert JM
J Chem Phys; 2009 Feb; 130(5):054112. PubMed ID: 19206963
[TBL] [Abstract][Full Text] [Related]
16. Calculations of static and dynamic polarizabilities of excited states by means of density functional theory.
Jansik B; Jonsson D; Sałek P; Agren H
J Chem Phys; 2004 Oct; 121(16):7595-600. PubMed ID: 15485219
[TBL] [Abstract][Full Text] [Related]
17. Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model.
Neiss C; Hättig C
J Chem Phys; 2007 Apr; 126(15):154101. PubMed ID: 17461608
[TBL] [Abstract][Full Text] [Related]
18. QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.
Röhrig UF; Frank I; Hutter J; Laio A; VandeVondele J; Rothlisberger U
Chemphyschem; 2003 Nov; 4(11):1177-82. PubMed ID: 14652995
[TBL] [Abstract][Full Text] [Related]
19. QM/MM investigation of structure and spectroscopic properties of a vanadium-containing peroxidase.
Zhang Y; Gascón JA
J Inorg Biochem; 2008 Aug; 102(8):1684-90. PubMed ID: 18538850
[TBL] [Abstract][Full Text] [Related]
20. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.
Russ NJ; Crawford TD; Tschumper GS
J Chem Phys; 2004 Apr; 120(16):7298-306. PubMed ID: 15267639
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
