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

International journal of quantum chemistry, 2016-11, Vol.116 (21), p.1543-1574

2016

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Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (18), p.4224-4236

2015

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (49), p.11862-11874

2015

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

Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.1015-1036

2012

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Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

Journal of chemical theory and computation, 2009-03, Vol.5 (3), p.540-554

2009

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

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (25), p.10094-10111

2013

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Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions

Journal of molecular modeling, 2020-05, Vol.26 (6), p.129-129, Article 129

2020

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

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (12), p.8479-8490

2016

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

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3702-3710

2011

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

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1533-1547

2013

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

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4342-4363

2015

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Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a

The Journal of chemical physics, 2019-10, Vol.151 (16), p.165102-165102

2019

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Optimal clustering for quantum refinement of biomolecular structures: Q|R#4

Theoretical chemistry accounts, 2023-10, Vol.142 (10), Article 100

2023

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Conformational Switching in Pyruvic Acid Isolated in Ar and N2 Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (11), p.2614-2627

2015

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Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes

Physical chemistry chemical physics : PCCP, 2014-02, Vol.16 (7), p.2897-2911

2014

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

The Journal of chemical physics, 2013-06, Vol.138 (23), p.234303-234303

2013

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Editorial: Theoretical Characterization of Astrophysical Species

Frontiers in astronomy and space sciences, 2022-03, Vol.9

2022

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Identification of DNA Bases and Their Cations in Astrochemical Environments: Computational Spectroscopy of Thymine as a Test Case

Frontiers in astronomy and space sciences, 2021-10, Vol.8

2021

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Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification

The Journal of chemical physics, 2017-07, Vol.147 (2), p.024302-024302

2017

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Interpretation and prediction of optical properties: novel fluorescent dyes as a test case

Frontiers in physics, 2023-08, Vol.11

2023

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

Physical chemistry chemical physics : PCCP, 2014-02, Vol.16 (5), p.1759-1787

2014

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The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations

The Journal of chemical physics, 2017-08, Vol.147 (7), p.074305-074305

2017

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A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

The Journal of chemical physics, 2017-02, Vol.146 (8), p.084302-084302

2017

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Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

Accounts of chemical research, 2015-05, Vol.48 (5), p.1413-1422

2015

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Microsolvation of 2‑Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5386-5395

2015

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

Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers

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

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

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

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

Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions

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

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

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

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

Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a

Optimal clustering for quantum refinement of biomolecular structures: Q|R#4

Conformational Switching in Pyruvic Acid Isolated in Ar and N2 Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling

Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes

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

Editorial: Theoretical Characterization of Astrophysical Species

Identification of DNA Bases and Their Cations in Astrochemical Environments: Computational Spectroscopy of Thymine as a Test Case

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification

Interpretation and prediction of optical properties: novel fluorescent dyes as a test case

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

The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

Microsolvation of 2‑Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex

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