156 related articles for article (PubMed ID: 24070275)
1. Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: application to polarizability and specific rotation.
Caricato M
J Chem Phys; 2013 Sep; 139(11):114103. PubMed ID: 24070275
[TBL] [Abstract][Full Text] [Related]
2. A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.
Caricato M
J Chem Phys; 2013 Jul; 139(4):044116. PubMed ID: 23901969
[TBL] [Abstract][Full Text] [Related]
3. Brueckner doubles coupled cluster method with the polarizable continuum model of solvation.
Caricato M; Scalmani G; Frisch MJ
J Chem Phys; 2011 Jun; 134(24):244113. PubMed ID: 21721618
[TBL] [Abstract][Full Text] [Related]
4. Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method.
Caricato M
J Chem Theory Comput; 2012 Dec; 8(12):5081-91. PubMed ID: 26593199
[TBL] [Abstract][Full Text] [Related]
5. On the Importance of the Orbital Relaxation in Ground-State Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation.
Caricato M; Scalmani G
J Chem Theory Comput; 2011 Dec; 7(12):4012-8. PubMed ID: 26598347
[TBL] [Abstract][Full Text] [Related]
6. Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method.
Caricato M
J Chem Theory Comput; 2012 Nov; 8(11):4494-502. PubMed ID: 26605609
[TBL] [Abstract][Full Text] [Related]
7. Comparison of measured and predicted specific optical rotation in gas and solution phases: A test for the polarizable continuum model of solvation.
Aharon T; Lemler P; Vaccaro PH; Caricato M
Chirality; 2018 Apr; 30(4):383-395. PubMed ID: 29419897
[TBL] [Abstract][Full Text] [Related]
8. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.
Caricato M; Mennucci B; Scalmani G; Trucks GW; Frisch MJ
J Chem Phys; 2010 Feb; 132(8):084102. PubMed ID: 20192285
[TBL] [Abstract][Full Text] [Related]
9. CCSD-PCM: improving upon the reference reaction field approximation at no cost.
Caricato M
J Chem Phys; 2011 Aug; 135(7):074113. PubMed ID: 21861562
[TBL] [Abstract][Full Text] [Related]
10. Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.
Caricato M; Lipparini F; Scalmani G; Cappelli C; Barone V
J Chem Theory Comput; 2013 Jul; 9(7):3035-3042. PubMed ID: 26504458
[TBL] [Abstract][Full Text] [Related]
11. Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.
Caricato M
J Chem Phys; 2018 Apr; 148(13):134113. PubMed ID: 29626900
[TBL] [Abstract][Full Text] [Related]
12. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.
Garcia-Ratés M; Becker U; Neese F
J Comput Chem; 2021 Oct; 42(27):1959-1973. PubMed ID: 34347890
[TBL] [Abstract][Full Text] [Related]
13. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions.
Pedersen TB; Sánchez de Merás AM; Koch H
J Chem Phys; 2004 May; 120(19):8887-97. PubMed ID: 15267824
[TBL] [Abstract][Full Text] [Related]
14. Calculating Optical Rotatory Dispersion Spectra in Solution Using a Smooth Dielectric Model.
Howard JC; Crawford TD
J Phys Chem A; 2018 Nov; 122(43):8557-8564. PubMed ID: 30296087
[TBL] [Abstract][Full Text] [Related]
15. An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules.
Ren S; Harms J; Caricato M
J Chem Theory Comput; 2017 Jan; 13(1):117-124. PubMed ID: 27973775
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory.
Korona T; Jeziorski B
J Chem Phys; 2006 Nov; 125(18):184109. PubMed ID: 17115740
[TBL] [Abstract][Full Text] [Related]
18. Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution.
Cammi R; Fukuda R; Ehara M; Nakatsuji H
J Chem Phys; 2010 Jul; 133(2):024104. PubMed ID: 20632745
[TBL] [Abstract][Full Text] [Related]
19. CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives.
Pelloni S; Cuesta IG
J Comput Chem; 2014 Sep; 35(25):1815-23. PubMed ID: 25049117
[TBL] [Abstract][Full Text] [Related]
20. Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.
Coriani S; Fransson T; Christiansen O; Norman P
J Chem Theory Comput; 2012 May; 8(5):1616-28. PubMed ID: 26593655
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
