(Q33523304)

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On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

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Europe PubMed Central

PubMed publication ID

27 July 2017

On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions (English)

1 reference

Europe PubMed Central

PubMed publication ID

27 July 2017

quantum mechanics

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object named as

Jacob Kongsted

3

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Kurt V. Mikkelsen

2

object named as

Kurt V Mikkelsen

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Europe PubMed Central

PubMed publication ID

27 July 2017

author name string

Kestutis Aidas

1

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Europe PubMed Central

PubMed publication ID

27 July 2017

language of work or name

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publication date

27 November 2009

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Europe PubMed Central

PubMed publication ID

27 July 2017

Physical Chemistry Chemical Physics

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Europe PubMed Central

PubMed publication ID

27 July 2017

12

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Europe PubMed Central

PubMed publication ID

27 July 2017

3

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Europe PubMed Central

PubMed publication ID

27 July 2017

761-768

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Europe PubMed Central

PubMed publication ID

27 July 2017

Specific UV-induced mutation spectrum in the p53 gene of skin tumors from DNA-repair-deficient xeroderma pigmentosum patients

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Tautomerism of purines. I. N(7)H in equilibrium N(9)H equilibrium in adenine

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Ultrafast excited-state dynamics of adenine and monomethylated adenines in solution: implications for the nonradiative decay mechanism

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((15)N(5))-labeled adenine derivatives: synthesis and studies of tautomerism by (15)N NMR spectroscopy and theoretical calculations

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Ultrafast excited-state dynamics in nucleic acids

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Excited-state dynamics of isolated DNA bases: a case study of adenine

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

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Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

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

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NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations

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Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.

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TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach

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Adenine and 2-aminopurine: paradigms of modern theoretical photochemistry

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Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics

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Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer

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Solvent effect on conical intersections in excited-state 9H-adenine: radiationless decay mechanism in polar solvent.

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Ab initio studies on the radiationless decay mechanisms of the lowest excited singlet states of 9H-adenine

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An electronic Hamiltonian for origin independent calculations of magnetic properties

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Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

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Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution.

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Quantum mechanical continuum solvation models.

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Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

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

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Local properties of quantum chemical systems: the LoProp approach

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Molecular and Atomic Polarizabilities: Thole's Model Revisited

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MOLCAS: a program package for computational chemistry

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Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine

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21 January 2018

Identifiers

10.1039/B915604F

1 reference

Europe PubMed Central

PubMed publication ID

27 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

27 July 2017

ResearchGate publication ID

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