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ResearcherID: H-6102-2015
Scopus Author ID: 7406973119
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Employment (1)

Universidad de Extremadura: Badajoz, ES

2008-12-21 to present | Lecturer (Ingeniería Química y Química Física)
Employment
Source: Self-asserted source
María Elena Martín Navarro

Education and qualifications (1)

Universidad de Extremadura: Badajoz, ES

2000-07-17 to present | Chemistry/European Doctor (Ingeniería Química y Química Física)
Education
Source: Self-asserted source
María Elena Martín Navarro

Works (50 of 53)

Items per page:
Page 1 of 2

Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models

Journal of Molecular Liquids
2023-07 | Journal article
DOI: 10.1016/j.molliq.2023.121783
Part of ISSN: 0167-7322
Contributors: Samuel Frutos-Puerto; M. Jesús Colín; Jose C. Corchado; M. Luz Sánchez; M. Elena Martín; Manuel A. Aguilar
Source: Self-asserted source
María Elena Martín Navarro

A Theoretical Study of Solvent Effects on the Structure and UV–vis Spectroscopy of 3-Hydroxyflavone (3-HF) and Some Simplified Molecular Models

ACS Omega
2023-06-06 | Journal article
DOI: 10.1021/acsomega.3c01906
Contributors: María Jesús Colín; Manuel Ángel Aguilar; M. Elena Martín
Source: check_circle
Crossref

An MP2/Molecular Dynamics study of the solvent effects on the conformational equilibrium of the glycine dipeptide

Journal of Molecular Liquids
2022-04 | Journal article
DOI: 10.1016/j.molliq.2022.118557
Part of ISSN: 0167-7322
Source: Self-asserted source
María Elena Martín Navarro

Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor

Photochemical & Photobiological Sciences
2019 | Journal article
DOI: 10.1039/c9pp00223e
Part of ISSN: 1474-905X
Part of ISSN: 1474-9092
Source: Self-asserted source
María Elena Martín Navarro
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Preferred source (of 2)‎

How Methylation Modifies the Photophysics of the Native All-trans-Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol

The Journal of Physical Chemistry A
2018-03-22 | Journal article
DOI: 10.1021/acs.jpca.8b00773
Contributors: Rute Barata-Morgado; M. Luz Sánchez; Aurora Muñoz-Losa; M. Elena Martín; Francisco J. Olivares del Valle; Manuel A. Aguilar
Source: check_circle
Crossref

QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore

Journal of Chemical Theory and Computation
2017-02-14 | Journal article
DOI: 10.1021/acs.jctc.6b01069
Contributors: Francisco F. García-Prieto; Aurora Muñoz-Losa; Ignacio Fdez. Galván; M. Luz Sánchez; Manuel A. Aguilar; M. Elena Martín
Source: check_circle
Crossref

Solvent effects on de-excitation channels in the p-coumaric acid methyl ester anion, an analogue of the photoactive yellow protein (PYP) chromophore

Physical Chemistry Chemical Physics
2016 | Journal article
DOI: 10.1039/c6cp03541h
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Source: Self-asserted source
María Elena Martín Navarro

Conformational Changes of the Alanine Dipeptide in Water–Ethanol Binary Mixtures

Journal of Chemical Theory and Computation
2016-04-12 | Journal article
DOI: 10.1021/acs.jctc.5b00952
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
María Elena Martín Navarro

A new QM/MM method oriented to the study of ionic liquids

Journal of Computational Chemistry
2015 | Journal article
DOI: 10.1002/jcc.24023
WOSUID:

WOS:000360492900004
Contributors: Luz Sanchez, M.; Corchado, Jose C.; Elena Martin, M.; Galvan, Ignacio Fdez.; Barata-Morgado, Rute; Aguilar, Manuel A.
Source: Self-asserted source
María Elena Martín Navarro via ResearcherID

Accelerating QM/MM Calculations by Using the Mean Field Approximation

Challenges and Advances in Computational Chemistry and Physics
2015 | Book chapter
DOI: 10.1007/978-3-319-21626-3_5
Part of ISBN: 9783319216256
Part of ISBN: 9783319216263
Part of ISSN: 2542-4491
Part of ISSN: 2542-4483
Source: Self-asserted source
María Elena Martín Navarro

Substituent and solvent effects on the UV-vis absorption spectrum of the photoactive yellow protein chromophore

Journal of Physical Chemistry A
2015 | Journal article
DOI:

10.1021/acs.jpca.5b01434

EID:

2-s2.0-84930626443
Contributors: García-Prieto, F.F.; Aguilar, M.A.; Galván, I.F.; Muñoz-Losa, A.; Olivares Del Valle, F.J.; Sánchez, M.L.; Martín, M.E.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene

Journal of Physical Chemistry B
2014 | Journal article
DOI:

10.1021/jp506876v

EID:

2-s2.0-84908544478
Contributors: Corchado, J.C.; Sánchez, M.L.; Fdez. Galván, I.; Martín, M.E.; Munoz-Losa, A.; Barata-Morgado, R.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution

Computational and Theoretical Chemistry
2014 | Journal article
DOI:

10.1016/j.comptc.2014.04.025

EID:

2-s2.0-84903814774
Contributors: Frutos-Puerto, S.; Muñoz-Losa, A.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Simultaneous solvent and counterion effects on the absorption properties of a model of the rhodopsin chromophore

Journal of Chemical Theory and Computation
2013 | Journal article
DOI:

10.1021/ct301090v

EID:

2-s2.0-84874834032
Contributors: Muñoz-Losa, A.; Galván, I.F.; Aguilar, M.A.; Martín, M.E.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Solvent effects on the absorption spectra of the para-coumaric acid chromophore in its different protonation forms

Journal of Chemical Theory and Computation
2013 | Journal article
DOI:

10.1021/ct400145z

EID:

2-s2.0-84885400298
Contributors: García-Prieto, F.F.; Galván, I.F.; Muñoz-Losa, A.; Aguilar, M.A.; Martín, M.E.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

Theoretical Chemistry Accounts
2013 | Journal article
DOI:

10.1007/s00214-013-1390-4

EID:

2-s2.0-84891397632
Contributors: Barata-Morgado, R.; Sánchez, M.L.; Galván, I.F.; Corchado, J.C.; Martín, M.E.; Muñoz-Losa, A.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Dual fluorescence of fluorazene in solution: A computational study

Journal of Chemical Theory and Computation
2011 | Journal article
DOI:

10.1021/ct2005227

EID:

2-s2.0-80755150201
Contributors: Fdez. Galván, I.; Martín, M.E.; Muñoz-Losa, A.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Solvent effects on the radiative and nonradiative decay of a model of the rhodopsin chromophore

Journal of Chemical Theory and Computation
2011 | Journal article
DOI:

10.1021/ct200295r

EID:

2-s2.0-83455218482
Contributors: Muñoz-Losa, A.; Martín, M.E.; Galván, I.F.; Sánchez, M.L.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Solvent effects on the structure and spectroscopy of the emitting states of 1-phenylpyrrole

Journal of Chemical Theory and Computation
2011 | Journal article
DOI:

10.1021/ct2001182

EID:

2-s2.0-79959215990
Contributors: Fdez. Galván, I.; Martín, M.E.; Muñoz-Losa, A.; Sánchez, M.L.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology.

The Journal of chemical physics
2011 | Journal article
EID:

2-s2.0-84858253887
Contributors: García-Prieto, F.F.; Fdez Galván, I.; Aguilar, M.A.; Martín, M.E.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of the role of solvent Stark effect in electron transitions

Theoretical Chemistry Accounts
2011 | Journal article
DOI:

10.1007/s00214-010-0839-y

EID:

2-s2.0-79952187011
Contributors: Martín, M.E.; Sánchez, M.L.; Corchado, J.C.; Muñoz-Losa, A.; Galván, I.F.; del Valle, F.J.O.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

Journal of the American Chemical Society
2010 | Journal article
DOI:

10.1021/ja906733q

EID:

2-s2.0-77955781531
Contributors: Melloni, A.; Paccani, R.R.; Donati, D.; Zanirato, V.; Sinicropi, A.; Parisi, M.L.; Martin, E.; Ryazantsev, M.; Ding, W.J.; Frutos, L.M. et al.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

On the absorption properties of the excited states of DMABN

Chemical Physics Letters
2010 | Journal article
DOI:

10.1016/j.cplett.2010.09.029

EID:

2-s2.0-77957828439
Contributors: Fdez. Galván, I.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of the competition between intramolecular hydrogen bonds and solvation in the Cys-Asn-Ser tripeptide

Journal of Physical Chemistry B
2010 | Journal article
DOI:

10.1021/jp1035162

EID:

2-s2.0-77954474144
Contributors: Soriano-Correa, C.; Olivares Del Valle, F.J.; Muñoz-Losa, A.; Fdez. Galván, I.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of the dual fluorescence of 4-(N, N -Dimethylamino) benzonitrile in solution

Journal of Chemical Theory and Computation
2010 | Journal article
DOI:

10.1021/ct9006713

EID:

2-s2.0-77955562556
Contributors: Galvàn, I.F.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Use of the Average Solvent Potential Approach in the Study of Solvent Effects

Advances in Quantum Chemistry
2010 | Book chapter
Part of ISSN: 0065-3276
Source: Self-asserted source
María Elena Martín Navarro

Solvatochromic shifts on absorption and fluorescence bands of N,N-dimethylaniline

Journal of Chemical Theory and Computation
2009 | Journal article
DOI:

10.1021/ct800434j

EID:

2-s2.0-65349124389
Contributors: Galván, I.F.; Elena Martén, M.; Muñoz-Losa, A.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

Proceedings of the National Academy of Sciences of the United States of America
2008 | Journal article
DOI:

10.1073/pnas.0802376105

EID:

2-s2.0-56849105213
Contributors: Sinicropi, A.; Martin, E.; Ryazantsev, M.; Helbing, J.; Briand, J.; Sharma, D.; Léonard, J.; Haacke, S.; Cannizzo, A.; Chergui, M. et al.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Retinal models: Comparison of electronic absorption spectra in the gas phase and in methanol solution

Journal of Physical Chemistry B
2008 | Journal article
DOI:

10.1021/jp800244h

EID:

2-s2.0-49149114429
Contributors: Muñoz-Losa, A.; Galván, I.F.; Aguilar, M.A.; Martín, M.E.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Solvent effects on internal conversions and intersystem crossings: The radiationless de-excitation of acrolein in water

Journal of Physical Chemistry B
2008 | Journal article
DOI:

10.1021/jp075706v

EID:

2-s2.0-38949187133
Contributors: Losa, A.M.; Galván, I.F.; Sánchez, M.L.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Solvent effects on radiative and non-radiative excited state decays

Challenges and Advances in Computational Chemistry and Physics
2008 | Book chapter
Part of ISBN:

978-1-4020-8269-6
Source: Self-asserted source
María Elena Martín Navarro

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

Journal of Physical Chemistry B
2007 | Journal article
DOI:

10.1021/jp071993r

EID:

2-s2.0-34548554168
Contributors: Losa, A.M.; Galván, I.F.; Aguilar, M.A.; Martín, M.E.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method

Chemical Physics Letters
2007 | Journal article
DOI:

10.1016/j.cplett.2007.06.037

EID:

2-s2.0-34447259801
Contributors: Muñoz Losa, A.; Martín, M.E.; Galván, I.Fdez.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

An ASEP/MD study of liquid chloroform

Journal of Molecular Structure: THEOCHEM
2006 | Journal article
DOI:

10.1016/j.theochem.2006.07.019

EID:

2-s2.0-33748966098
Contributors: Elena Martín, M.; Muñoz Losa, A.; Galván, I.Fdez.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case

Journal of Chemical Physics
2006 | Journal article
DOI:

10.1063/1.2199528

EID:

2-s2.0-34547555175
Contributors: Galván, I.F.; Martín, M.E.; Aguilar, M.A.; Ruiz-López, M.F.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Solvent effects on the low-lying excited states of a model of retinal

Journal of Physical Chemistry B
2006 | Journal article
DOI:

10.1021/jp057563n

EID:

2-s2.0-33749850935
Contributors: Losa, A.M.; Galván, I.F.; Elena Martín, M.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation

Journal of Computational Chemistry
2004 | Journal article
DOI:

10.1002/jcc.20048

EID:

2-s2.0-3042681041
Contributors: Fdez. Galván, I.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

A theoretical study of solvent effects on the 1(n→π*) electron transition in acrolein

Journal of Chemical Physics
2004 | Journal article
DOI:

10.1063/1.1775182

EID:

2-s2.0-4444238145
Contributors: Martín, M.E.; Losa, A.M.; Fdez.-Galván, I.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution

Theoretical Chemistry Accounts
2004 | Journal article
EID:

2-s2.0-2442457548
Contributors: Fdez Galván, I.; Olivares Del Valle, F.J.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Origin, Nature, and Fate of the Fluorescent State of the Green Fluorescent Protein Chromophore at the CASPT2//CASSCF Resolution

Journal of the American Chemical Society
2004 | Journal article
DOI:

10.1021/ja037278m

EID:

2-s2.0-2342638866
Contributors: Martin, M.E.; Negri, F.; Olivucci, M.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

An averaged solvent electrostatic potential/molecular dynamics study of the influence of the electron correlation on the properties of liquid hydrogen fluoride

Journal of Molecular Structure: THEOCHEM
2003 | Journal article
DOI:

10.1016/S0166-1280(03)00301-4

EID:

2-s2.0-0242391103
Contributors: Muñoz Losa, A.; Galván, I.Fdez.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation

Computer Physics Communications
2003 | Journal article
DOI:

10.1016/S0010-4655(03)00351-5

EID:

2-s2.0-0142184976
Contributors: Galván, I.F.; Sánchez, M.L.; Martín, M.E.; Olivares del Valle, F.J.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method

Journal of Chemical Physics
2003 | Journal article
DOI:

10.1063/1.1525798

EID:

2-s2.0-0037255121
Contributors: Galván, I.F.; Sánchez, M.L.; Martín, M.E.; Olivares del Valle, F.J.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical study of liquid hydrogen fluoride. Application of the averaged solvent electrostatic potential/molecular dynamics method

Journal of Physical Chemistry B
2003 | Journal article
EID:

2-s2.0-0037566239
Contributors: Muñoz-Losa, A.; Fdez-Galván, I.; Martín, M.E.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

A theoretical study of liquid alcohols using averaged solvent electrostatic potentials obtained from molecular dynamics simulations: Methanol, ethanol and propanol

Journal of Chemical Physics
2002 | Journal article
DOI:

10.1063/1.1430253

EID:

2-s2.0-0037154374
Contributors: Martín, M.E.; Sánchez, M.L.; Olivares del Valle, F.J.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

An iterative procedure to determine Lennard-Jones parameters for their use in quantum mechanics/molecular mechanics liquid state simulations

Chemical Physics
2002 | Journal article
DOI:

10.1016/S0301-0104(02)00785-1

EID:

2-s2.0-0037110534
Contributors: Martín, M.E.; Aguilar, M.A.; Chalmet, S.; Ruiz-López, M.F.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Theoretical calculation of the Stark component of the solute-solvent interaction energy. Validity of the mean field approximation in the study of liquids and solutions

Journal of Physical Chemistry B
2002 | Journal article
DOI:

10.1021/jp0200728

EID:

2-s2.0-0037046775
Contributors: Sánchez, M.L.; Martín, M.E.; Galván, I.F.; Olivares del Valle, F.J.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

A comparative study of two QM/MM methods testing the validity of the mean field approximation

Chemical Physics Letters
2001 | Journal article
DOI:

10.1016/S0009-2614(01)00772-2

EID:

2-s2.0-0001083442
Contributors: Martín, M.E.; Aguilar, M.A.; Chalmet, S.; Ruiz-López, M.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

Multiconfigurational self-consistent and molecular mechanics simulation of solvent effects on the n → π* blue shift of pyrimidine

Journal of Molecular Structure: THEOCHEM
2001 | Journal article
DOI:

10.1016/S0166-1280(00)00678-3

EID:

2-s2.0-0035848464
Contributors: Martín, M.E.; Sánchez, M.L.; Aguilar, M.A.; Olivares del Valle, F.J.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier

A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)1 transition of carbonyl compounds in liquid water

Journal of Chemical Physics
2000 | Journal article
EID:

2-s2.0-0343391071
Contributors: Martín, M.E.; Sánchez, M.L.; Olivares Del Valle, F.J.; Aguilar, M.A.
Source: Self-asserted source
María Elena Martín Navarro via Scopus - Elsevier
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