(Q46577855)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18500876%20AND%20SRC:MED&resulttype=core&format=json

7 January 2020

title

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution (English)

1 reference

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7 January 2020

8

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7 January 2020

Elna J.K. Nilsson

3

1 reference

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7 January 2020

Kurt V. Mikkelsen

5

1 reference

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7 January 2020

Ove Christiansen

6

1 reference

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7 January 2020

Pär Söderhjelm

7

1 reference

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7 January 2020

author name string

Kestutis Aidas

1

1 reference

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7 January 2020

Andreas Møgelhoj

2

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7 January 2020

Matthew S Johnson

4

1 reference

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7 January 2020

language of work or name

English

0 references

publication date

1 May 2008

1 reference

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Journal of Chemical Physics

7 January 2020

published in

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7 January 2020

volume

128

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7 January 2020

issue

19

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7 January 2020

page(s)

194503

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How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models

7 January 2020

cites work

1 reference

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21 January 2018

1 reference

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21 January 2018

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21 January 2018

1 reference

Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach

21 January 2018

1 reference

Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach

21 January 2018

1 reference

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.

21 January 2018

1 reference

QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water

21 January 2018

1 reference

Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Assessment of a Coulomb-attenuated exchange-correlation energy functional

21 January 2018

1 reference

Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water

21 January 2018

1 reference

A theoretical study of solvent effects on the 1(n-->pi*) electron transition in acrolein

21 January 2018

1 reference

A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution

21 January 2018

1 reference

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties

21 January 2018

1 reference

Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.

21 January 2018

1 reference

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

21 January 2018

1 reference

Local properties of quantum chemical systems: the LoProp approach

21 January 2018

1 reference

Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics

21 January 2018

1 reference

A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water

21 January 2018

1 reference

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

21 January 2018

1 reference

Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment

21 January 2018

1 reference

Molecular and Atomic Polarizabilities: Thole's Model Revisited

21 January 2018

1 reference

Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and Its Implications in Absorption and Emission Spectra

21 January 2018

1 reference

MOLCAS: a program package for computational chemistry

21 January 2018

1 reference