The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

(2017) Morten S. Nørby et al.   Journal of Chemical Theory and Computation

Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum

(2016) Daniele Padula et al.   CHEMISTRY-A EUROPEAN JOURNAL

Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra

(2016) Gennaro Pescitelli et al.   CHIRALITY

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

(2016) Javier Cerezo et al.   Journal of Chemical Theory and Computation

Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes

(2016) Yanli Liu et al.   Journal of Chemical Theory and Computation

Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects

(2016) Manuel Hodecker et al.   Journal of Chemical Theory and Computation

The “Case of Two Compounds with Similar Configuration but Nearly Mirror Image CD Spectra” Refuted. Reassignment of the Absolute Configuration of N-Formyl-3′,4′-dihydrospiro[indan-1,2′(1′H)-pyridine]

(2016) Daniele Padula et al.   JOURNAL OF ORGANIC CHEMISTRY

Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses

(2016) Javier Cerezo et al.   Journal of Physical Chemistry Letters

Theoretical investigation of the broad one-photon absorption line-shape of a flexible symmetric carbazole derivative

(2016) Yanli Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes

(2016) Javier Cerezo et al.   THEORETICAL CHEMISTRY ACCOUNTS

A simple dimeric model accounts for the vibronic ECD spectra of chiral polythiophenes in their aggregated states

(2016) Daniele Padula et al.   RSC Advances

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models

(2015) Javier Cerezo et al.   Journal of Chemical Theory and Computation

Absolute Stereochemistry of a 4 a-Hydroxyriboflavin Analogue of the Key Intermediate of the FAD-Monooxygenase Cycle

(2014) Soichiro Iwahana et al.   CHEMISTRY-A EUROPEAN JOURNAL

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: Explicit treatment of the vibronic transitions

(2014) Marco D’Abramo et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

(2014) Robert Zaleśny et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions

(2014) Petr Štěpánek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

(2014) Francisco José Avila Ferrer et al.   Computational and Theoretical Chemistry

Effect of molecular vibrations on the MD/QC-simulated absorption spectra

(2013) Andrzej Eilmes   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: The vertical transition approximation

(2013) Maira D’Alessandro et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

(2013) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band

(2013) Gennaro Pescitelli et al.   JOURNAL OF ORGANIC CHEMISTRY

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

Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution

(2013) Anna Pikulska et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reconciliation of Chemical, Enzymatic, Spectroscopic and Computational Data To Assign the Absolute Configuration of the DNA Base Lesion Spiroiminodihydantoin

(2013) Aaron M. Fleming et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of the Electronic Circular Dichroism Spectrum of (−)-[9](2,5)Pyridinophane

(2012) Daniele Padula et al.   CHIRALITY

Molecular Structure Determination Using Chiroptical Spectroscopy: Where We May Go Wrong?

(2012) Prasad L. Polavarapu   CHIRALITY

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

Intermolecular exciton coupling and vibronic effects in solid-state circular dichroism: a case study

(2012) Gennaro Pescitelli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational aspects in the studies of organic compounds by electronic circular dichroism

(2011) Gennaro Pescitelli et al.   CHEMICAL SOCIETY REVIEWS

Modeling solvent effects on chiroptical properties

(2011) Benedetta Mennucci et al.   CHIRALITY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

(2011) Francisco José Avila Ferrer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics

(2009) Matthew D. Kundrat et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibronically-induced change in the chiral response of molecules revealed by electronic circular dichroism spectroscopy

(2008) Na Lin et al.   CHEMICAL PHYSICS LETTERS

Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics

(2008) Matthew D. Kundrat et al.   Journal of Chemical Theory and Computation

The prediction of the circular dichroism of the benzene chromophore: TDDFT calculations and sector rules

(2007) Gennaro Pescitelli et al.   CHIRALITY