Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods

2008 ◽  
pp. 349-380
Author(s):  
Kestutis Aidas ◽  
Jacob Kongsted ◽  
Kurt V. Mikkelsen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Linear Response ◽  
Density Functional ◽  
Linear Response Theory ◽  
Coupled Cluster ◽  
Response Theory ◽  
Functional Theory ◽  
Molecular Dynamics Methods

Coupled-cluster and density functional theory studies of the electronic 0–0 transitions of the DNA bases

2014 ◽  
Vol 16 (15) ◽  
pp. 6931-6941 ◽  
Author(s):  
Vasily A. Ovchinnikov ◽  
Dage Sundholm
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Density Functional ◽  
Electronic Excitation ◽  
Dna Bases ◽  
Coupled Cluster ◽  
Excitation Spectra ◽  
Functional Theory

The 0–0 transitions of the electronic excitation spectra of the lowest tautomers of the four nucleotide (DNA) bases have been studied using linear-response approximate coupled-cluster singles and doubles (CC2) calculations.

Insights into choline chloride–phenylacetic acid deep eutectic solvent for CO2 absorption

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109201-109210 ◽  
Author(s):  
Tausif Altamash ◽  
Mert Atilhan ◽  
Amal Aliyan ◽  
Ruh Ullah ◽  
Gregorio García ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Phenylacetic Acid ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Co2 Absorption ◽  
Functional Theory ◽  
Molecular Dynamics Methods

Choline chloride plus phenylacetic acid deep eutectic solvent in neat liquid state and upon CO2 absorption is analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods.

Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients

2019 ◽  
Vol 21 (20) ◽  
pp. 10621-10634 ◽  
Author(s):  
Alberto Gutiérrez ◽  
Santiago Aparicio ◽  
Mert Atilhan
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Deep Eutectic Solvents ◽  
Active Pharmaceutical Ingredients ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Drug Solubilization ◽  
Pharmaceutical Ingredients ◽  
Molecular Dynamics Methods

The solvation of lidocaine in three newly designed deep eutectic solvents is studied using combined experimental and theoretical methods that include density functional theory and molecular dynamics methods.

scholarly journals Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Basile Curchod ◽  
Thomas Penfold ◽  
Ursula Rothlisberger ◽  
Ivano Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Linear Response ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Nuclear Forces ◽  
Functional Theory

AbstractWe review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

scholarly journals Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

2021 ◽  
Author(s):  
Ali Abou Taka ◽  
Shao-Yu Lu ◽  
Duncan Gowland ◽  
Tim J. Zuehlsdorff ◽  
Hector H. Corzo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectra ◽  
Linear Response ◽  
Density Functional ◽  
Normal Modes ◽  
Vertical Gradient ◽  
Linear Response Theory ◽  
Response Theory ◽  
Vibronic Spectra ◽  
Overlap Method

Simulation of optical spectra is essential to molecular characterization and, in many cases, critical for interpreting experimental spectra. The most common method for simulating vibronic absorption spectra relies on the geometry optimization and computation of normal modes for ground and excited states. In this report, we show that utilization of such a procedure within an adiabatic linear response theory framework may lead to state mixings and a breakdown of the Born-Oppenheimer approximation, resulting in a poor description of absorption spectra. In contrast, computing excited states via a self-consistent eld method in conjunction with a maximum overlap model produces states that are not subject to such mixings. We show that this latter method produces vibronic spectra much more aligned with vertical excitation procedures, such as those computed from a vertical gradient or molecular dynamics trajectory-based approach. For the methylene blue chromophore, we compare vibronic absorption spectra computed with: an adiabatic Hessian approach with linear response theory optimized structures and normal modes, a vertical gradient procedure, the Hessian and normal modes of maximum overlap method optimized structures, and excitation energy time correlation functions generated from a molecular dynamics trajectory. Due to mixing between the bright S1 and dark S2 surfaces near the S1 minimum, computing the adiabatic Hessian with linear response theory time-dependent density functional theory with the B3LYP density functional predicts a large vibronic shoulder for the absorption spectrum that is not present for any of the other methods. Spectral densities are analyzed and we compare the behavior of the key normal mode that in linear response theory strongly couples to the optical excitation while showing S1/ S2 state mixings. Overall, our study provides a note of caution in computing vibronic spectra using the excited state adiabatic Hessian of linear response theory optimized structures and also showcases three alternatives that are not as subject to adiabatic state mixing effects.

A theoretical study on lidocaine solubility in deep eutectic solvents

2018 ◽  
Vol 20 (43) ◽  
pp. 27464-27473 ◽  
Author(s):  
Alberto Gutiérrez ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Deep Eutectic Solvents ◽  
Functional Theory ◽  
Molecular Dynamics Methods

The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods.

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