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PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost

The Journal of chemical physics, 2023-08, Vol.159 (8)

Barone, Vincenzo

2023

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Computational strategies for spectroscopy: from small molecules to nano systems

Barone, Vincenzo

1, 2011

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Anharmonic vibrational properties by a fully automated second-order perturbative approach

The Journal of chemical physics, 2005-01, Vol.122 (1), p.14108-14108

Barone, Vincenzo

2005

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Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation

The Journal of chemical physics, 2004-02, Vol.120 (7), p.3059-3065

Barone, Vincenzo

2004

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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

The Journal of chemical physics, 2012-03, Vol.136 (12), p.124108-124108-15

2012

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General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4097-4115

2013

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General formulation of vibronic spectroscopy in internal coordinates

The Journal of chemical physics, 2016-02, Vol.144 (8), p.084114-084114

2016

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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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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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Optimization of highly excited matrix product states with an application to vibrational spectroscopy

The Journal of chemical physics, 2019-03, Vol.150 (9), p.094113-094113

2019

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TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3281-3289

2015

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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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The Genealogical Tree of Ethanol: Gas-phase Formation of Glycolaldehyde, Acetic Acid, and Formic Acid

The Astrophysical journal, 2018-02, Vol.854 (2), p.135

2018

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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 yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.913

2023

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Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124102-124102

2019

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Interplay between "Neutral" and "Charge-Transfer" Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides

Angewandte Chemie (International ed.), 2011-12, Vol.50 (50), p.12016-12019

International ed. in English, 2011

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Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study

The Journal of chemical physics, 2008-06, Vol.128 (22), p.224311-224311

2008

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Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

Journal of computational chemistry, 2009-04, Vol.30 (6), p.934-939

2009

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A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

The Journal of chemical physics, 2014-09, Vol.141 (11), p.114108-114108

2014

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Time-dependent density functional theory for molecules in liquid solutions

The Journal of chemical physics, 2001-09, Vol.115 (10), p.4708-4717

2001

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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

The Journal of chemical physics, 2007-05, Vol.126 (18), p.184102-184102-11

2007

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Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4153-4165

2012

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State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study

Journal of chemical theory and computation, 2016-11, Vol.12 (11), p.5385-5397

2016

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PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost

Computational strategies for spectroscopy: from small molecules to nano systems

Anharmonic vibrational properties by a fully automated second-order perturbative approach

Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation

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

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects

General formulation of vibronic spectroscopy in internal coordinates

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

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

Optimization of highly excited matrix product states with an application to vibrational spectroscopy

TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes

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

The Genealogical Tree of Ethanol: Gas-phase Formation of Glycolaldehyde, Acetic Acid, and Formic Acid

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

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

Interplay between "Neutral" and "Charge-Transfer" Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

Time-dependent density functional theory for molecules in liquid solutions

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study

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