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

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

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

Near-infrared laser induced conformational change and UV laser photolysis of glycine in low-temperature matrices: Observation of a short-lived conformer

(2012) Gábor Bazsó et al.   JOURNAL OF MOLECULAR STRUCTURE

Tunneling Lifetime of the ttc/VIp Conformer of Glycine in Low-Temperature Matrices

(2012) Gábor Bazsó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mixed 14/16 Helices in the Gas Phase: Conformation-Specific Spectroscopy of Z-(Gly)n, n = 1, 3, 5

(2012) Jacob C. Dean et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Glycine conformers: a never-ending story?

(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

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

Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)

(2011) Ivan Carnimeo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

(2011) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental thermodynamics of free glycine conformations: the first Raman experiment after twenty years of calculations

(2011) Roman M. Balabin   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A fully automated implementation of VPT2 Infrared intensities

(2010) Vincenzo Barone et al.   CHEMICAL PHYSICS LETTERS

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

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

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

Conformation of Polyalanine and Polyglycine Dications in the Gas Phase: Insight from Ion Mobility Spectrometry and Replica-Exchange Molecular Dynamics

(2010) Florian Albrieux et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Glycine and Its Hydrated Complexes: A Matrix Isolation Infrared Study

(2010) Clifton Espinoza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum

(2010) Roman M. Balabin   Journal of Physical Chemistry Letters

Structure of the gas-phase glycine tripeptide

(2010) Dimitrios Toroz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational transitions of glycine induced by vibrational excitation of the O–H stretch

(2010) Michaela Shmilovits-Ofir et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anharmonic overtone and combination states of glycine and two model peptides examined by vibrational self-consistent field theory

(2010) Kuo Meng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy levels and partition functions of internal rotation: Analytical approximations

(2009) M.L. Strekalov   CHEMICAL PHYSICS

Conformational equilibrium in glycine: Focal-point analysis and ab initio limit

(2009) Roman M. Balabin   CHEMICAL PHYSICS LETTERS

Gas phase infrared spectra of nonaromatic amino acids

(2008) Rolf Linder 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

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