A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
Reference energies for double excitations
Excited states exhibiting double-excitation character are notoriously difficult to model using
conventional single-reference methods, such as adiabatic time-dependent density functional …
conventional single-reference methods, such as adiabatic time-dependent density functional …
Three decades of unveiling the complex chemistry of C-nitroso species with computational chemistry
C-Nitroso species are characterized by a unique nitrogen–oxygen combination located next
to a carbon backbone, which confers them a unique ambiphilic and high reactivity towards …
to a carbon backbone, which confers them a unique ambiphilic and high reactivity towards …
Influence of Mode-Specific Excitation on the Nonadiabatic Dynamics of Methyl Nitrate (CH3ONO2)
The impact of mode-specific vibrational excitations on initial-preparation conditions was
studied by examining the excited-state population decay rates in the nonadiabatic dynamics …
studied by examining the excited-state population decay rates in the nonadiabatic dynamics …
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
In organic reactivity studies, quantum chemical calculations play a pivotal role as the
foundation of understanding and machine learning model development. While prevalent …
foundation of understanding and machine learning model development. While prevalent …
A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics
The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nm photolytic
wavelength have been studied using the complete active space self-consistent method and …
wavelength have been studied using the complete active space self-consistent method and …
Conical intersections and intersystem crossings explain product formation in photochemical reactions of aryl azides
Photochemistry of 3-and 4-methoxyphenyl azide at 266 nm has been studied by means of
the complete active space self-consistent field (CASSCF) and multi-configurational second …
the complete active space self-consistent field (CASSCF) and multi-configurational second …
[HTML][HTML] CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H+) at 453 nm
In this work, we have studied the photodissociation of the protonated derivatives of N-
nitrosodimethylamine [(CH 3) 2 N–NO] with the CASPT2 method. It is found that only one of …
nitrosodimethylamine [(CH 3) 2 N–NO] with the CASPT2 method. It is found that only one of …
Conservation of El-Sayed's Rules in the Photolysis of Phenyl Azide: Two Independent Decomposition Doorways for Alternate Direct Formation of Triplet and Singlet …
J Soto, JC Otero - The Journal of Physical Chemistry A, 2019 - ACS Publications
In the present work, we demonstrate that the formation of triplet and singlet phenylnitrene,
when arises from the photodissociation of phenyl azide, fulfills El-Sayed's rules or the …
when arises from the photodissociation of phenyl azide, fulfills El-Sayed's rules or the …
Application of surface-enhanced resonance Raman scattering (SERS) to the study of organic functional materials: electronic structure and charge transfer properties of …
The electron donor–acceptor properties of 9, 10-bis ((E)-2-(pyridin-4-yl) vinyl) anthracene
(BP4VA) are studied by means of surface-enhanced Raman scattering (SERS) spectroscopy …
(BP4VA) are studied by means of surface-enhanced Raman scattering (SERS) spectroscopy …