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A high-level ab initio study of the photodissociation of acetaldehyde

The Journal of chemical physics, 2024-06, Vol.160 (22)

2024

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Communication: Control of the fragment state distributions produced upon decay of an isolated resonance state

The Journal of chemical physics, 2016-04, Vol.144 (14), p.141102-141102

García-Vela, A.

2016

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Photodissociation of the CH2Br radical: A theoretical study

The Journal of chemical physics, 2024-02, Vol.160 (7)

2024

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NNAIMQ: A neural network model for predicting QTAIM charges

The Journal of chemical physics, 2022-01, Vol.156 (1), p.014112-014112

2022

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Active control of the lifetime of excited resonance states by means of laser pulses

The Journal of chemical physics, 2012-04, Vol.136 (13), p.134304-134304-8

García-Vela, A.

2012

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Selective coherent control of the lifetime of a resonance state with laser pulses

The Journal of chemical physics, 2013-10, Vol.139 (13), p.134306-134306

García-Vela, A

2013

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The photodissociation of CH3I in the red edge of the A-band: Comparison between slice imaging experiments and multisurface wave packet calculations

The Journal of chemical physics, 2009-11, Vol.131 (17)

2009

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Electron transport through a spin crossover junction. Perspectives from a wavefunction-based approach

The Journal of chemical physics, 2017-02, Vol.146 (6), p.064112-064112

2017

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Highly delocalized orbiting resonances

The Journal of chemical physics, 2008-09, Vol.129 (9), p.094307-094307-5

García-Vela, A.

2008

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A detailed experimental and theoretical study of the femtosecond A-band photodissociation of CH3I

The Journal of chemical physics, 2008-06, Vol.128 (24)

2008

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Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A-band

The Journal of chemical physics, 2020-01, Vol.152 (1), p.014304-014304

2020

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Semiclassical Wigner theory of photodissociation in three dimensions: Shedding light on its basis

The Journal of chemical physics, 2015-04, Vol.142 (13), p.134111-134111

2015

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A 4D wave packet study of the CH3I photodissociation in the A-band. Comparison with femtosecond velocity map imaging experiments

The Journal of chemical physics, 2011-10, Vol.135 (15), p.154306-154306

2011

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Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional

The Journal of chemical physics, 2009-06, Vol.130 (24), p.244103-244103-6

2009

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Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114109-114109

2022

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Publisher’s Note: “Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional” [J. Chem. Phys. 157, 114109 (2022)]

The Journal of chemical physics, 2022-10, Vol.157 (14), p.149903-149903

2022

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Intramolecular vibrational redistribution in Ne-Br2: the signature of intermediate resonances in the excitation spectrum

The Journal of chemical physics, 2007-03, Vol.126 (12), p.124306-124306

García-Vela, A

2007

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Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

The Journal of chemical physics, 2015-10, Vol.143 (15), p.154103-154103

2015

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Troubleshooting time-dependent density-functional theory for photochemical applications: oxirane

The Journal of chemical physics, 2007-10, Vol.127 (16), p.164111-164111

2007

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Thermodynamic hardness and the maximum hardness principle

The Journal of chemical physics, 2017-08, Vol.147 (7), p.074113-074113

2017

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Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

The Journal of chemical physics, 2015-02, Vol.142 (5), p.054105-054105

2015

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Local and linear chemical reactivity response functions at finite temperature in density functional theory

The Journal of chemical physics, 2015-12, Vol.143 (24), p.244117-244117

2015

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Thermodynamic responses of electronic systems

The Journal of chemical physics, 2017-09, Vol.147 (9), p.094105-094105

2017

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Chemical hardness: Temperature dependent definitions and reactivity principles

The Journal of chemical physics, 2018-09, Vol.149 (12), p.124110-124110

2018

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Quantum dynamics of Ne-Br2 vibrational predissociation: the role of continuum resonances as doorway states

The Journal of chemical physics, 2006-01, Vol.124 (3), p.034305-034305

2006

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A high-level ab initio study of the photodissociation of acetaldehyde

Communication: Control of the fragment state distributions produced upon decay of an isolated resonance state

Photodissociation of the CH2Br radical: A theoretical study

NNAIMQ: A neural network model for predicting QTAIM charges

Active control of the lifetime of excited resonance states by means of laser pulses

Selective coherent control of the lifetime of a resonance state with laser pulses

The photodissociation of CH3I in the red edge of the A-band: Comparison between slice imaging experiments and multisurface wave packet calculations

Electron transport through a spin crossover junction. Perspectives from a wavefunction-based approach

Highly delocalized orbiting resonances

A detailed experimental and theoretical study of the femtosecond A-band photodissociation of CH3I

Femtochemistry under scrutiny: Clocking state-resolved channels in the photodissociation of CH3I in the A-band

Semiclassical Wigner theory of photodissociation in three dimensions: Shedding light on its basis

A 4D wave packet study of the CH3I photodissociation in the A-band. Comparison with femtosecond velocity map imaging experiments

Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

Publisher’s Note: “Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional” [J. Chem. Phys. 157, 114109 (2022)]

Intramolecular vibrational redistribution in Ne-Br2: the signature of intermediate resonances in the excitation spectrum

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

Troubleshooting time-dependent density-functional theory for photochemical applications: oxirane

Thermodynamic hardness and the maximum hardness principle

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

Local and linear chemical reactivity response functions at finite temperature in density functional theory

Thermodynamic responses of electronic systems

Chemical hardness: Temperature dependent definitions and reactivity principles

Quantum dynamics of Ne-Br2 vibrational predissociation: the role of continuum resonances as doorway states

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