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

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

(2013) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

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

Rotational spectroscopy meets theory

(2013) Cristina Puzzarini   PHYSICAL CHEMISTRY 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

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

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

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

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

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

(2012) Malgorzata Biczysko et al.   THEORETICAL CHEMISTRY ACCOUNTS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

A general-order local coupled-cluster method based on the cluster-in-molecule approach

(2011) Zoltán Rolik et al.   JOURNAL OF 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

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

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low temperature formation of naphthalene and its role in the synthesis of PAHs (Polycyclic Aromatic Hydrocarbons) in the interstellar medium

(2011) D. S. N. Parker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computing ro-vibrational spectra of van der Waals molecules

(2011) Tucker Carrington et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate variational calculations for line lists to model the vibration-rotation spectra of hot astrophysical atmospheres

(2011) Jonathan Tennyson   Wiley Interdisciplinary Reviews-Computational Molecular Science

A fully automated implementation of VPT2 Infrared intensities

(2010) Vincenzo Barone et al.   CHEMICAL PHYSICS LETTERS

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

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

Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases

(2010) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

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

First-Principles Calculation of Electron Spin-Rotation Tensors

(2010) György Tarczay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical

(2009) Malgorzata Biczysko et al.   CHEMICAL PHYSICS LETTERS

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl

(2009) Amit R. Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Modes of the Vinyl and Deuterated Vinyl Radicals

(2009) Matthew Nikow et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the stability of X2NO radicals (X = F, Cl, Br, I)

(2009) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical

(2009) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Reaction Dynamics of Phenyl Radicals in Extreme Environments: A Crossed Molecular Beam Study

(2008) Xibin Gu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F2NO

(2008) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

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

Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case

(2008) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rotationally resolved infrared spectroscopy of a jet-cooled phenyl radical in the gas phase

(2008) Erin N. Sharp et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS