Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

(2014) Cristina Puzzarini et al.   Journal of Physical Chemistry Letters

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical

(2013) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order many-body perturbation expansions of vibrational Dyson self-energies

(2013) Matthew R. Hermes et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

(2013) Ivan Carnimeo et al.   JOURNAL OF CHEMICAL PHYSICS

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

(2013) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

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

Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide

(2013) Christian Merten et al.   Journal of Physical Chemistry Letters

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

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

Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

(2013) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rotational spectroscopy meets theory

(2013) Cristina Puzzarini   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

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

Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations

(2012) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

(2012) Franco Egidi et al.   Journal of Chemical Theory and Computation

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

Semiexperimental Equilibrium Structures for the Equatorial Conformers of N-Methylpiperidone and Tropinone by the Mixed Estimation Method

(2012) Jean Demaison et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

(2012) Chiara Cappelli et al.   Journal of Physical Chemistry Letters

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

(2012) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards highly accurate ab initio thermochemistry of larger systems: Benzene

(2011) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model

(2011) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

(2011) Malgorzata Biczysko et al.   JOURNAL OF MOLECULAR STRUCTURE

Equilibrium Structures of Heterocyclic Molecules with Large Principal Axis Rotations upon Isotopic Substitution

(2011) Jean Demaison et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

(2011) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Infrared diode laser spectroscopic investigation of four C–H stretching vibrational modes of propylene oxide

(2010) Fumie X. Sunahori et al.   CHEMICAL PHYSICS LETTERS

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

(2010) Cristina Puzzarini et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and SemiexperimentalReStructures

(2010) Heather M. Jaeger et al.   Journal of Chemical Theory and Computation

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations

(2010) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

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

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples

(2009) Jochen Autschbach   CHIRALITY

Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches†

(2009) Cristina Puzzarini   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals

(2008) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

(2007) Michael E. Harding et al.   Journal of Chemical Theory and Computation