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

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

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

Rotational spectra of isotopic species of silyl fluoride. Part II: Theoretical and semi-experimental equilibrium structure

(2010) Cristina Puzzarini et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

First-Principles Calculation of Electron Spin-Rotation Tensors

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

Quantum Mechanical Approach to Solvent Effects on the Optical Properties of Metal Nanoparticles and Their Efficiency As Excitation Energy Transfer Acceptors

(2010) Ángel Sánchez-González et al.   Journal of Physical Chemistry C

Computational Vibrational Spectroscopy of Peptides and Proteins in One and Two Dimensions

(2009) Jonggu Jeon et al.   ACCOUNTS OF CHEMICAL RESEARCH

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations

(2009) Cristina Puzzarini et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of the X2NO Systems (X = F, Cl, Br, I): Effects of Halogen Substitution on Structural and Spectroscopic Properties

(2009) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

Equilibrium structure of protonated cyanogen, HNCCN+

(2009) Cristina Puzzarini et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

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

(2009) Cristina Puzzarini   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Electronicg-Tensors using Coupled Cluster Theory†

(2009) Jürgen Gauss 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

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

(2008) Vincenzo Barone et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate Simulation of Optical Properties in Dyes

(2008) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

A theoretical investigation on the HCCS radical and its ions

(2008) Cristina Puzzarini   CHEMICAL PHYSICS

The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases

(2008) Cristina Puzzarini et al.   CHEMICAL PHYSICS LETTERS

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

Ab initio characterization of XH3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry

(2008) Cristina Puzzarini   THEORETICAL CHEMISTRY ACCOUNTS