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1.
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.
Chem Rev
; 120(4): 2215-2287, 2020 02 26.
Article
in English
| MEDLINE | ID: mdl-32040312
2.
Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz)3]n[ClO4]2n.
J Am Chem Soc
; 142(10): 4842-4851, 2020 03 11.
Article
in English
| MEDLINE | ID: mdl-32053369
3.
NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline.
J Phys Chem A
; 122(49): 9403-9411, 2018 Dec 13.
Article
in English
| MEDLINE | ID: mdl-30388012
4.
Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride.
J Phys Chem A
; 119(20): 4846-55, 2015 May 21.
Article
in English
| MEDLINE | ID: mdl-25951102
5.
Extremely long nonradiative relaxation of photoexcited graphane is greatly accelerated by oxidation: time-domain ab initio study.
J Am Chem Soc
; 135(9): 3702-10, 2013 Mar 06.
Article
in English
| MEDLINE | ID: mdl-23373957
6.
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.
J Chem Theory Comput
; 16(9): 5771-5783, 2020 Sep 08.
Article
in English
| MEDLINE | ID: mdl-32635739
7.
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics.
Nat Commun
; 9(1): 2316, 2018 06 13.
Article
in English
| MEDLINE | ID: mdl-29899334
8.
Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software.
J Chem Theory Comput
; 14(8): 3955-3966, 2018 Aug 14.
Article
in English
| MEDLINE | ID: mdl-29874465
9.
Modeling excited-state molecular dynamics beyond the Born-Oppenheimer regime.
Nat Comput Sci
; 2(11): 689-692, 2022 Nov.
Article
in English
| MEDLINE | ID: mdl-38177357
10.
Vibrational energy transfer between carbon nanotubes and nonaqueous solvents: a molecular dynamics study.
J Phys Chem B
; 115(18): 5260-7, 2011 May 12.
Article
in English
| MEDLINE | ID: mdl-21082855
11.
Vibrational energy transfer between carbon nanotubes and liquid water: a molecular dynamics study.
J Phys Chem B
; 114(13): 4609-14, 2010 Apr 08.
Article
in English
| MEDLINE | ID: mdl-20230009
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