6957 related articles for article (PubMed ID: 18183959)
1. 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]
2. Nonadiabatic trajectory studies of NaI(H2O)n photodissociation dynamics.
Koch DM; Timerghazin QK; Peslherbe GH; Ladanyi BM; Hynes JT
J Phys Chem A; 2006 Feb; 110(4):1438-54. PubMed ID: 16435804
[TBL] [Abstract][Full Text] [Related]
3. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
4. Microsolvation of the sodium and iodide ions and their ion pair in acetonitrile clusters: a theoretical study.
Nguyen TN; Hughes SR; Peslherbe GH
J Phys Chem B; 2008 Jan; 112(2):621-35. PubMed ID: 18183958
[TBL] [Abstract][Full Text] [Related]
5. Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full configuration interaction (CI) excited-state relaxation dynamics of hydrated dielectrons.
Larsen RE; Schwartz BJ
J Phys Chem B; 2006 May; 110(19):9681-91. PubMed ID: 16686519
[TBL] [Abstract][Full Text] [Related]
6. Ultrafast charge-transfer-to-solvent dynamics of iodide in tetrahydrofuran. 2. Photoinduced electron transfer to counterions in solution.
Bragg AE; Schwartz BJ
J Phys Chem A; 2008 Apr; 112(16):3530-43. PubMed ID: 18386855
[TBL] [Abstract][Full Text] [Related]
7. Dynamics of electron solvation in molecular clusters.
Ehrler OT; Neumark DM
Acc Chem Res; 2009 Jun; 42(6):769-77. PubMed ID: 19361211
[TBL] [Abstract][Full Text] [Related]
8. Charge-transfer-to-solvent-driven dissolution dynamics of I- (H2O)2-5 upon excitation: excited-state ab initio molecular dynamics simulations.
Kołaski M; Lee HM; Pak C; Kim KS
J Am Chem Soc; 2008 Jan; 130(1):103-12. PubMed ID: 18069831
[TBL] [Abstract][Full Text] [Related]
9. First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2010 Apr; 132(14):144102. PubMed ID: 20405980
[TBL] [Abstract][Full Text] [Related]
10. The ultrafast charge-transfer-to-solvent dynamics of iodide in tetrahydrofuran. 1. Exploring the roles of solvent and solute electronic structure in condensed-phase charge-transfer reactions.
Bragg AE; Schwartz BJ
J Phys Chem B; 2008 Jan; 112(2):483-94. PubMed ID: 18085770
[TBL] [Abstract][Full Text] [Related]
11. The role of solvent structure in the absorption spectrum of solvated electrons: mixed quantum/classical simulations in tetrahydrofuran.
Bedard-Hearn MJ; Larsen RE; Schwartz BJ
J Chem Phys; 2005 Apr; 122(13):134506. PubMed ID: 15847480
[TBL] [Abstract][Full Text] [Related]
12. Simulations of ICl-(CO2)n photodissociation: effects of structure, excited state charge flow, and solvent dynamics.
Faeder JR; Parson R
J Phys Chem A; 2010 Jan; 114(3):1347-56. PubMed ID: 19764765
[TBL] [Abstract][Full Text] [Related]
13. Ab initio QM/MM molecular dynamics study on the excited-state hydrogen transfer of 7-azaindole in water solution.
Kina D; Nakayama A; Noro T; Taketsugu T; Gordon MS
J Phys Chem A; 2008 Oct; 112(40):9675-83. PubMed ID: 18785694
[TBL] [Abstract][Full Text] [Related]
14. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
Patel S; Mackerell AD; Brooks CL
J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
[TBL] [Abstract][Full Text] [Related]
15. Quantum simulation of solution phase intramolecular electron transfer rates in betaine-30.
Kim H; Hwang H; Rossky PJ
J Phys Chem A; 2006 Oct; 110(39):11223-9. PubMed ID: 17004730
[TBL] [Abstract][Full Text] [Related]
16. Wave packet simulation of nonadiabatic dynamics in highly excited 1,3-dibromopropane.
Brogaard RY; Møller KB; Sølling TI
J Phys Chem A; 2008 Oct; 112(42):10481-6. PubMed ID: 18821744
[TBL] [Abstract][Full Text] [Related]
17. Experimental and theoretical study of the microsolvation of sodium atoms in methanol clusters: differences and similarities to sodium-water and sodium-ammonia.
Dauster I; Suhm MA; Buck U; Zeuch T
Phys Chem Chem Phys; 2008 Jan; 10(1):83-95. PubMed ID: 18075686
[TBL] [Abstract][Full Text] [Related]
18. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
Mo Y; Gao J
J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296
[TBL] [Abstract][Full Text] [Related]
19. A computational study of the ground and excited state structure and absorption spectra of free-base N-confused porphine and free-base N-confused tetraphenylporphyrin.
Vyas S; Hadad CM; Modarelli DA
J Phys Chem A; 2008 Jul; 112(29):6533-49. PubMed ID: 18593108
[TBL] [Abstract][Full Text] [Related]
20. Vibrational energy relaxation of a hydrogen-bonded complex dissolved in a polar liquid via the mixed quantum-classical Liouville method.
Hanna G; Geva E
J Phys Chem B; 2008 Apr; 112(13):4048-58. PubMed ID: 18331018
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
