Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

Quantum-classical effective-modes dynamics of the ππ* → nπ* decay in 9H-adenine. A quadratic vibronic coupling model

(2013) David Picconi et al.   FARADAY DISCUSSIONS

A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations

(2013) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach

(2013) Daniele Padula et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

(2012) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the ππ*/nπ* internal conversion in thymine

(2012) David Picconi et al.   JOURNAL OF CHEMICAL PHYSICS

Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg–Teller Effects: Formalism and Its Realistic Applications

(2012) Huili Ma et al.   Journal of Chemical Theory and Computation

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

(2012) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Shortening scattering duration by detuning purifies Raman spectra of complex systems

(2011) Yu-Ping Sun et al.   CHEMICAL PHYSICS LETTERS

Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects

(2011) Fabrizio Santoro et al.   Journal of Chemical Theory and Computation

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

(2010) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

(2010) Julien Bloino et al.   Journal of Chemical Theory and Computation

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

(2009) Fabrizio Santoro et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the controversial nature of the 1 B1u and 2 B1u states of trans-stilbene: The n-electron valence state perturbation theory approach

(2009) Celestino Angeli et al.   JOURNAL OF CHEMICAL PHYSICS

Multimode simulation of dimer absorption spectra from first principles calculations: Application to the 3,4,9,10-perylenetetracarboxylic diimide dimer

(2009) Julien Guthmuller et al.   JOURNAL OF CHEMICAL PHYSICS

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

(2009) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Theory for Vibrationally Resolved Two-Photon Circular Dichroism Spectra. Application to (R)-(+)-3-Methylcyclopentanone†

(2009) Na Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibronic Structure of the Formyloxyl Radical (HCO2) via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Model Hamiltonian Calculations†

(2009) Etienne Garand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation of the Resonance Raman Spectra and Excitation Profiles of a Monometallic Ruthenium(II) [Ru(bpy)2(HAT)]2+Complex by Time-Dependent Density Functional Theory

(2009) Julien Guthmuller et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule

(2008) Jörg Tatchen et al.   JOURNAL OF CHEMICAL PHYSICS

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

(2008) Fabrizio Santoro et al.   JOURNAL OF CHEMICAL PHYSICS