Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

2021 ◽  
Author(s):  
Ciro A. Guido ◽  
Amara Chrayteh ◽  
Giovanni Scalmani ◽  
Benedetta Mennucci ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Linear Response ◽  
Continuum Solvation ◽  
Specific Effects ◽  
Simple Protocol ◽  
Solvation Models

Impact of the Solvent on the Conformational Isomerism of Calix[4]arenes:  A Study Based on Continuum Solvation Models

2004 ◽  
Vol 69 (3) ◽  
pp. 951-958 ◽  
Author(s):  
Carlos Alemán ◽  
W. K. den Otter ◽  
T. V. Tolpekina ◽  
W. J. Briels
Keyword(s):  
Continuum Solvation ◽  
Conformational Isomerism ◽  
Solvation Models

Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

2017 ◽  
Vol 146 (20) ◽  
pp. 204106 ◽  
Author(s):  
Ciro Achille Guido ◽  
Giovanni Scalmani ◽  
Benedetta Mennucci ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Continuum Solvation ◽  
Vertical Excitation ◽  
Excitation Model

Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model

2014 ◽  
Vol 118 (30) ◽  
pp. 5652-5656 ◽  
Author(s):  
Šimon Budzák ◽  
Miroslav Medved′ ◽  
Benedetta Mennucci ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Linear Response ◽  
Response Model

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

2012 ◽  
Vol 116 (30) ◽  
pp. 9122-9129 ◽  
Author(s):  
Varinia S. Bernales ◽  
Aleksandr V. Marenich ◽  
Renato Contreras ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Ionic Liquids ◽  
Quantum Mechanical ◽  
Continuum Solvation ◽  
Solvation Models

Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values

2018 ◽  
Vol 14 (3) ◽  
pp. 1544-1553 ◽  
Author(s):  
Ciro Achille Guido ◽  
Benedetta Mennucci ◽  
Giovanni Scalmani ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Linear Response ◽  
Dipole Moments ◽  
Td Dft ◽  
Excited State Dipole Moments

Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models

2012 ◽  
pp. 143-152
Author(s):  
Alessandro Biancardi ◽  
Roberto Cammi ◽  
Chiara Cappelli ◽  
Benedetta Mennucci ◽  
Jacopo Tomasi
Keyword(s):  
Continuum Solvation ◽  
Vibrational Coupling ◽  
Dna Oligomers ◽  
Solvation Models ◽  
Computational Strategy
Sign in / Sign up

Export Citation Format

Share Document