Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

(2015) Guorong Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra

(2015) Andrew S. Petit et al.   Journal of Chemical Theory and Computation

Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study

(2015) Marin Sapunar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A reinterpretation of the electronic spectrum of pyrrole: A quantum dynamics study

(2014) S. P. Neville et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the relaxation dynamics of isolated pyrrole

(2014) Raúl Montero et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

(2014) Felix Plasser et al.   Journal of Chemical Theory and Computation

Probing ultrafast dynamics in photoexcited pyrrole: timescales for 1πσ* mediated H-atom elimination

(2013) Gareth M. Roberts et al.   FARADAY DISCUSSIONS

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

(2013) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method

(2013) Kenichiro Saita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Femtosecond evolution of the pyrrole molecule excited in the near part of its UV spectrum

(2012) Raúl Montero et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

(2012) Wenbo Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model

(2012) Nicole Klaffki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

(2012) Rachel Crespo-Otero et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ground and excited state geometries via Mukherjee’s multireference coupled-cluster method

(2011) Thomas-C. Jagau et al.   CHEMICAL PHYSICS

Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole

(2011) S. Faraji et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond Multiphoton Ionization of Pyrrole

(2011) Benkang Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The role of tautomers in the UV absorption of urocanic acid

(2011) Mario Barbatti   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

A Multireference Coupled-Cluster Study of Electronic Excitations in Furan and Pyrrole†

(2010) Xiangzhu Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

(2010) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS

(2010) VLADIMÍR LUKEŠ et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole

(2009) Bernhard Sellner et al.   JOURNAL OF CHEMICAL PHYSICS

UV excitation and radiationless deactivation of imidazole

(2009) Mario Barbatti et al.   JOURNAL OF CHEMICAL PHYSICS

Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states

(2009) Jun Shen et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-state non-adiabatic dynamics simulations of pyrrole

(2009) Mario Vazdar et al.   MOLECULAR PHYSICS

Role of vibrational energy relaxation in the photoinduced nonadiabatic dynamics of pyrrole at the conical intersection

(2008) Zhenggang Lan et al.   CHEMICAL PHYSICS

Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems

(2008) Francesco A. Evangelista et al.   JOURNAL OF CHEMICAL PHYSICS

On the Accuracy of Computed Excited-State Dipole Moments

(2008) Rollin A. King   JOURNAL OF PHYSICAL CHEMISTRY A

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B