153 related articles for article (PubMed ID: 21261355)
1. Semiclassical dynamics simulations of charge transport in stacked π-systems.
Plasser F; Lischka H
J Chem Phys; 2011 Jan; 134(3):034309. PubMed ID: 21261355
[TBL] [Abstract][Full Text] [Related]
2. Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer.
Plasser F; Granucci G; Pittner J; Barbatti M; Persico M; Lischka H
J Chem Phys; 2012 Dec; 137(22):22A514. PubMed ID: 23249051
[TBL] [Abstract][Full Text] [Related]
3. Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.
Wong SY; Benoit DM; Lewerenz M; Brown A; Roy PN
J Chem Phys; 2011 Mar; 134(9):094110. PubMed ID: 21384953
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA.
Kubar T; Elstner M
J Phys Chem B; 2010 Sep; 114(34):11221-40. PubMed ID: 20687528
[TBL] [Abstract][Full Text] [Related]
6. Excited electronic states and nonadiabatic effects in contemporary chemical dynamics.
Mahapatra S
Acc Chem Res; 2009 Aug; 42(8):1004-15. PubMed ID: 19456094
[TBL] [Abstract][Full Text] [Related]
7. Nonadiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers.
Bedard-Hearn MJ; Sterpone F; Rossky PJ
J Phys Chem A; 2010 Jul; 114(29):7661-70. PubMed ID: 20597491
[TBL] [Abstract][Full Text] [Related]
8. Detailed mechanism for photoinduced cytosine dimerization: a semiclassical dynamics simulation.
Yuan S; Zhang W; Liu L; Dou Y; Fang W; Lo GV
J Phys Chem A; 2011 Nov; 115(46):13291-7. PubMed ID: 21988470
[TBL] [Abstract][Full Text] [Related]
9. Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations.
Svoboda O; Hollas D; Ončák M; Slavíček P
Phys Chem Chem Phys; 2013 Jul; 15(27):11531-42. PubMed ID: 23748912
[TBL] [Abstract][Full Text] [Related]
10. Detailed dynamics of the photodissociation of cyclobutane.
Dou Y; Lei Y; Li A; Wen Z; Torralva BR; Lo GV; Allen RE
J Phys Chem A; 2007 Feb; 111(6):1133-7. PubMed ID: 17253665
[TBL] [Abstract][Full Text] [Related]
11. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.
Li X; Iyengar SS
J Chem Phys; 2010 Nov; 133(18):184105. PubMed ID: 21073211
[TBL] [Abstract][Full Text] [Related]
12. Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance.
Barbatti M; Ruckenbauer M; Szymczak JJ; Aquino AJ; Lischka H
Phys Chem Chem Phys; 2008 Jan; 10(4):482-94. PubMed ID: 18183311
[TBL] [Abstract][Full Text] [Related]
13. Charge transport in organic crystals: role of disorder and topological connectivity.
Vehoff T; Baumeier B; Troisi A; Andrienko D
J Am Chem Soc; 2010 Aug; 132(33):11702-8. PubMed ID: 20666495
[TBL] [Abstract][Full Text] [Related]
14. Photochemistry of DNA fragments via semiclassical nonadiabatic dynamics.
Alexandrova AN; Tully JC; Granucci G
J Phys Chem B; 2010 Sep; 114(37):12116-28. PubMed ID: 20795696
[TBL] [Abstract][Full Text] [Related]
15. Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations.
Small D; Zaitsev V; Jung Y; Rosokha SV; Head-Gordon M; Kochi JK
J Am Chem Soc; 2004 Oct; 126(42):13850-8. PubMed ID: 15493946
[TBL] [Abstract][Full Text] [Related]
16. Proton-regulated electron transfers from tyrosine to tryptophan in proteins: through-bond mechanism versus long-range hopping mechanism.
Chen X; Zhang L; Zhang L; Wang J; Liu H; Bu Y
J Phys Chem B; 2009 Dec; 113(52):16681-8. PubMed ID: 20028142
[TBL] [Abstract][Full Text] [Related]
17. Effect of structural dynamics on charge transfer in DNA hairpins.
Grozema FC; Tonzani S; Berlin YA; Schatz GC; Siebbeles LD; Ratner MA
J Am Chem Soc; 2008 Apr; 130(15):5157-66. PubMed ID: 18324767
[TBL] [Abstract][Full Text] [Related]
18. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics.
Valero R; Truhlar DG
J Phys Chem A; 2007 Sep; 111(35):8536-51. PubMed ID: 17691756
[TBL] [Abstract][Full Text] [Related]
19. Electronic nonadiabatic interactions and ultrafast internal conversion in phenylacetylene radical cation.
Reddy VS; Mahapatra S
J Chem Phys; 2009 Mar; 130(12):124303. PubMed ID: 19334826
[TBL] [Abstract][Full Text] [Related]
20. Nonadiabatic surface hopping Herman-Kluk semiclassical initial value representation method revisited: applications to Tully's three model systems.
Wu Y; Herman MF
J Chem Phys; 2005 Oct; 123(14):144106. PubMed ID: 16238373
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]