Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations

An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy

Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates

Scissor-like Face to Face π-πStacking: A Surprising Preference Induced by the Isocyano Group in the Self-Assembled Dimer of Phenyl Isocyanide

Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm^-1for Methyloxirane and Methylthiirane

Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits

Accounting for molecular flexibility in photoionization: case of tert-butyl hydroperoxide

Modulation of π character upon complexation captured by molecular rotation spectra

Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory

Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)

General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups

Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations

Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene

Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations

Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol

Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives

Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye

The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles

Erratum: The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles (Astrobiology (2020) 20:5 (580-582) DOI: 10.1089/ast.2020.2247)

On the simulation of vibrationally resolved electronic spectra of medium-size molecules: The case of styryl substituted BODIPYs

The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory

Vibrational circular dichroism under the quantum magnifying glass: From the electronic flow to the spectroscopic observable

Ferrocenes with simple chiral substituents: An in-depth theoretical and experimental VCD and ECD study

A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

Computational challenges in Astrochemistry

Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

Time-Dependent Formulation of Resonance Raman Optical Activity Spectroscopy

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions

Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches

Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study

Reliable vibrational wavenumbers for CO and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods

General formulation of vibronic spectroscopy in internal coordinates

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach

Vibronic coupling investigation to compute phosphorescence spectra of Pt(II) complexes

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)

Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity

Synthesis and optical properties of imidazole-based fluorophores having high quantum yields

New developments of a multifrequency virtual spectrometer: Stereo-electronic, dynamical, and environmental effects on chiroptical spectra