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UniversidaddeCádiz
Instituto Universitario de Investigación en Microscopía Electrónica y Materiales IMEYMAT

UniversidaddeCádiz

Instituto Universitario de Investigación en Microscopía Electrónica y Materiales IMEYMAT
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Member Profile

Updated September 11, 2019
Posted September 11, 2019

Jesús Sánchez Márquez
Temporary Assistant
Simulation, Characterization and Evolution of Materials
Physical Chemistry
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Last articles published

1.- SINGLE CRYSTAL STRUCTURE, THERMAL STABILITY AND THEORETICAL STUDIES OF ETHYL 4-(4-(DIMETHYLAMINO)PHENYL)-3,6-DIMETHYL-1-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
2022 - Journal of Molecular Structure, Vol.1260, Issue -, pp -
Polo-Cuadrado, E.; Ferrer, K.; Forero-Doria, O.; Morales-Bayuelo, A.; Brito, I.; Cisterna, J.; Espinoza, L.; Sánchez-Márquez, J.; Gutiérrez, M.;
JCR Factor
3.196
JCR
Q3
Rank Cat.
83/162
Cat. JCR
CHEMISTRY, PHYSICAL
Percentile JCR
49.074
SJR Factor
0.471
CiteScore
Q2
Rank Cat.
21/69
Cat. ASJC
INORGANIC CHEMISTRY
CiteScore
4.6
SNIP
0.968
DOI: 10.1016/j.molstruc.2022.132826
2.- EXPLORING THE MAXIMUM FUKUI FUNCTION SITES WITH THE FRONTIER-CONTROLLED SOFT-SOFT REACTIONS USING 1,3-DIPOLAR CYCLOADDITION REACTIONS OF NITRILIUM BETAINES
2022 - Journal of Molecular Modeling, Vol.28, Issue 5, pp 116
Morales-Bayuelo, A.; Sánchez-Márquez, J.;
JCR Factor
1.81
JCR
Q4
Rank Cat.
60/72
Cat. JCR
BIOPHYSICS
Percentile JCR
30.447
SJR Factor
0.363
CiteScore
Q2
Rank Cat.
59/133
Cat. ASJC
COMPUTATIONAL THEORY AND MATHEMATICS
CiteScore
2.5
SNIP
0.58
DOI: 10.1007/s00894-022-05077-z

Articles published during the period 2017 - 2021.

1.- NEW INSIGHTS ABOUT ELECTRONIC MECHANISM OF ELECTROCYCLIC REACTIONS: THEORETICAL STUDY ABOUT STEREOSELECTIVITY IN CYCLOBUTENES
2021 - Heliyon, Vol.7, Issue 4, pp e06675(1)-e06675(21)
Morales-Bayuelo, A.; Sánchez-Márquez, J.;
JCR Factor
-
JCR
-
Rank Cat.
-/-
Cat. JCR
-
Percentile JCR
-
SJR Factor
0.455
CiteScore
Q1
Rank Cat.
27/110
Cat. ASJC
MULTIDISCIPLINARY
CiteScore
2.1
SNIP
1.079
DOI: 10.1016/j.heliyon.2021.e06675
2.- PROPERTY-ORIENTED BASIS SETS FOR COMPUTATION OF ATOMIZATION ENERGIES
2021 - Journal of Computational Chemistry, Vol.42, Issue 30, pp 2154–2162
García, V.; Zorrilla, D.; Fernández, M.; Sánchez-Márquez, J.;
JCR Factor
3.376
JCR
Q1
Rank Cat.
16/112
Cat. JCR
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
Percentile JCR
86.161
SJR Factor
0.907
CiteScore
Q1
Rank Cat.
18/152
Cat. ASJC
COMPUTATIONAL MATHEMATICS
CiteScore
5.4
SNIP
0.965
DOI: 10.1002/jcc.26745
3.- NEW INSIGHTS ABOUT THE SERINE/THREONINE PROTEIN KINASE SUBSTRATES FROM MYCOBACTERIUM TUBERCULOSIS USING MOLECULAR DOCKING, QUANTUM SIMILARITY ANALYSIS AND DFT CALCULATIONS
2021 - F1000Research, Vol.10, Issue -, pp 1-25
Morales-Bayuelo, A.; Sánchez-Márquez, J.;
JCR Factor
-
JCR
-
Rank Cat.
-/-
Cat. JCR
-
Percentile JCR
-
SJR Factor
1.099
CiteScore
Q1
Rank Cat.
13/67
Cat. ASJC
PHARMACOLOGY, TOXICOLOGY AND PHARMACEUTICS (ALL)
CiteScore
4.4
SNIP
0.921
DOI: 10.12688/F1000RESEARCH.28078.1
4.- SPATIALLY RESTRICTED DOUBLE Z-SIMPLIFIED BOX ORBITAL BASIS SETS: OPTIMIZATION AND COMPARISON WITH SOME STANDARD BASIS SETS
2020 - International Journal of Quantum Chemistry, Vol.120, Issue 6, pp e26129[1]-e26129[12]
García, V.; Sánchez-Márquez, J.; Torres, E.; Zorrilla, D.; Fernández, M.;
JCR Factor
2.444
JCR
Q2
Rank Cat.
41/108
Cat. JCR
MATHEMATICS, INTERDISCIPLINARY APPLICATIONS
Percentile JCR
62.5
SJR Factor
0.484
CiteScore
Q2
Rank Cat.
177/411
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
3.4
SNIP
0.779
DOI: 10.1002/qua.26129
5.- SOFTWARE TO OBTAIN SPATIALLY LOCALIZED FUNCTIONS FROM DIFFERENT RADIAL FUNCTIONS
2020 - Journal of Computer-Aided Molecular Design, Vol.34, Issue 1, pp 267-280
Sánchez-Márquez, J.; García, V.; Zorrilla, D.; Fernández, M.;
JCR Factor
3.686
JCR
Q2
Rank Cat.
28/72
Cat. JCR
BIOPHYSICS
Percentile JCR
61.806
SJR Factor
0.749
CiteScore
Q1
Rank Cat.
165/693
Cat. ASJC
COMPUTER SCIENCE APPLICATIONS
CiteScore
5.3
SNIP
0.911
DOI: 10.1007/s10822-019-00272-2
6.- DISCERNING THE THERMAL CYCLOTRIMERIZATIONS OF FLUORO- AND CHLOROACETYLENES THROUGH ELF, NBO DESCRIPTORS AND QTAIM ANALYSIS: PSEUDODIRADICAL CHARACTER
2020 - Heliyon, Vol.6, Issue 7, pp e04441[1]-e04441[13]
Morales-Bayuelo, A.; Sánchez-Márquez, J.;
JCR Factor
-
JCR
-
Rank Cat.
-/-
Cat. JCR
-
Percentile JCR
-
SJR Factor
0.455
CiteScore
Q1
Rank Cat.
27/110
Cat. ASJC
MULTIDISCIPLINARY
CiteScore
2.1
SNIP
1.079
DOI: 10.1016/j.heliyon.2020.e04441
7.- ON ELECTRONEGATIVITY, HARDNESS, AND REACTIVITY DESCRIPTORS: A NEW PROPERTY-ORIENTED BASIS SET
2020 - Journal of Physical Chemistry A, Vol.124, Issue 23, pp 4700-4711
Sánchez-Márquez, J.; García, V.; Zorrilla, D.; Fernández, M.;
JCR Factor
2.781
JCR
Q2
Rank Cat.
14/37
Cat. JCR
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Percentile JCR
63.514
SJR Factor
0.756
CiteScore
Q2
Rank Cat.
62/169
Cat. ASJC
PHYSICAL AND THEORETICAL CHEMISTRY
CiteScore
4.5
SNIP
0.904
DOI: 10.1021/acs.jpca.0c01342
8.- A CONCEPTUAL DFT ANALYSIS OF THE PLAUSIBLE MECHANISM OF SOME PERICYCLIC REACTIONS
2020 - Structural Chemistry, Vol.31, Issue 4:2020, pp 1745-1756
Morales-Bayuelo, A.; Sánchez-Márquez, J.; Jana, G.; Chattaraj, P.K.;
JCR Factor
1.887
JCR
Q1
Rank Cat.
4/29
Cat. JCR
MYCOLOGY
Percentile JCR
87.931
SJR Factor
0.35
CiteScore
Q2
Rank Cat.
199/411
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
3
SNIP
0.593
DOI: 10.1007/s11224-020-01527-7
9.- BOND REACTIVITY INDICES APPROACH ANALYSIS OF THE [2+2] CYCLOADDITION OF JATROPHANE SKELETON DITERPENOIDS FROM EUPHORBIA GADITANA COSS TO TETRACYCLIC GADITANONE
2020 - Phytochemistry, Vol.180, Issue 12:2020, pp 112519[1]-112519[9]
Flores-Giubi, M.E.; Botubol-Ares, J.M.; Durán-Peña, M.J.; Escobar-Montaño, F.; Zorrilla, D.; Sánchez-Márquez, J.; Muñoz, E.; Macías-Sánchez, A.J.; Hernández-Galán, R.;
JCR Factor
4.072
JCR
Q1
Rank Cat.
44/235
Cat. JCR
PLANT SCIENCES
Percentile JCR
81.489
SJR Factor
0.82
CiteScore
Q1
Rank Cat.
4/86
Cat. ASJC
HORTICULTURE
CiteScore
5.5
SNIP
1.538
DOI: 10.1016/j.phytochem.2020.112519
10.- CUO-CONTAINING OIL-BASED NANOFLUIDS FOR CONCENTRATING SOLAR POWER: AN EXPERIMENTAL AND COMPUTATIONAL INTEGRATED INSIGHT
2020 - Journal of Molecular Liquids, Vol.325, Issue 1, pp 114643
Torres, E.; Carrillo-Berdugo, I.; Zorrilla, D.; Sánchez-Márquez, J.; Navas, J.;
JCR Factor
6.165
JCR
Q1
Rank Cat.
4/37
Cat. JCR
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Percentile JCR
90.541
SJR Factor
0.929
CiteScore
Q1
Rank Cat.
31/411
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
8.4
SNIP
1.42
DOI: 10.1016/j.molliq.2020.114643
11.- SYNTHESIS OF PYRAZOLO-FUSED 4-AZAFLUORENONES IN AN IONIC LIQUID. MECHANISTIC INSIGHTS BY JOINT STUDIES USING DFT ANALYSIS AND MASS SPECTROMETRY
2019 - Catalysts, Vol.9 , Issue 10 , pp 820[1]-820[22]
Polo, E.; Arce-Parada, V.; López-Cortés, X.A.; Sánchez-Márquez, J.; Morales-Bayuelo, A.; Forero-Doria, O.; Gutiérrez, M.;
JCR Factor
3.52
JCR
Q2
Rank Cat.
65/159
Cat. JCR
CHEMISTRY, PHYSICAL
Percentile JCR
59.434
SJR Factor
0.722
CiteScore
Q2
Rank Cat.
73/162
Cat. ASJC
PHYSICAL AND THEORETICAL CHEMISTRY
CiteScore
3.7
SNIP
0.919
DOI: 10.3390/catal9100820
12.- CORRELATIONS BETWEEN FUKUI INDICES AND REACTIVITY DESCRIPTORS BASED ON SANDERSON'S PRINCIPLE
2019 - Journal of Physical Chemistry A, Vol.123 , Issue 40 , pp 8571-8582
Sánchez-Márquez, J.;
JCR Factor
2.6
JCR
Q2
Rank Cat.
15/37
Cat. JCR
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Percentile JCR
60.811
SJR Factor
0.749
CiteScore
Q2
Rank Cat.
52/162
Cat. ASJC
PHYSICAL AND THEORETICAL CHEMISTRY
CiteScore
4.5
SNIP
0.919
DOI: 10.1021/acs.jpca.9b05571
13.- NEW INSIGHTS IN CONCEPTUAL DFT: NEW MODEL FOR THE CALCULATION OF LOCAL REACTIVITY INDICES BASED ON THE SANDERSON'S PRINCIPLE
2019 - International Journal of Quantum Chemistry, Vol.119, Issue 7, pp 25844[1]-25844[13]
Sánchez-Márquez, J.; García, V.; Zorrilla, D.; Fernández, M.;
JCR Factor
1.747
JCR
Q2
Rank Cat.
45/106
Cat. JCR
MATHEMATICS, INTERDISCIPLINARY APPLICATIONS
Percentile JCR
58.019
SJR Factor
0.484
CiteScore
Q2
Rank Cat.
156/403
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
3.4
SNIP
0.664
DOI: 10.1002/qua.25844
14.- INTERFACE-INSPIRED FORMULATION AND MOLECULAR-LEVEL PERSPECTIVES ON HEAT CONDUCTION AND ENERGY STORAGE OF NANOFLUIDS
2019 - Scientific Reports, Vol.9, Issue 1, pp 7595[1]-7595[13]
Carrillo-Berdugo, I.; Zorrilla, D.; Sánchez-Márquez, J.; Aguilar, T.; Gallardo, J.J.; Gómez-Villarejo, R.; Alcántara, R.; Fernández-Lorenzo, C.; Navas, J.;
JCR Factor
3.998
JCR
Q1
Rank Cat.
17/71
Cat. JCR
MULTIDISCIPLINARY SCIENCES
Percentile JCR
76.761
SJR Factor
1.341
CiteScore
Q1
Rank Cat.
8/111
Cat. ASJC
MULTIDISCIPLINARY
CiteScore
7.2
SNIP
1.365
DOI: 10.1038/s41598-019-44054-0
15.- DEVELOPING AND USING A COMPUTER SIMULATION OF LIQUID-VAPOR TRANSITIONS TO IMPROVE STUDENTS' ASSIMILATION OF CONCEPTS RELATED TO THE BEHAVIOR OF REAL GASES
2019 - Journal of Chemical Education, Vol.96, Issue 8, pp 1646-1653
Zorrilla, D.; Sánchez-Márquez, J.; García, V.; Fernández, M.;
JCR Factor
1.385
JCR
Q3
Rank Cat.
25/41
Cat. JCR
EDUCATION, SCIENTIFIC DISCIPLINES
Percentile JCR
40.244
SJR Factor
0.473
CiteScore
Q1
Rank Cat.
150/1254
Cat. ASJC
EDUCATION
CiteScore
3.4
SNIP
1.374
DOI: 10.1021/acs.jchemed.8b00939
16.- NEW ADVANCES IN CONCEPTUAL-DFT: AN ALTERNATIVE WAY TO CALCULATE THE FUKUI FUNCTION AND DUAL DESCRIPTOR
2019 - Journal of Molecular Modeling, Vol.25, Issue 5, pp 123[1]-123[7]
Sánchez-Márquez, J.;
JCR Factor
1.346
JCR
Q3
Rank Cat.
130/177
Cat. JCR
CHEMISTRY, MULTIDISCIPLINARY
Percentile JCR
26.836
SJR Factor
0.345
CiteScore
Q2
Rank Cat.
58/128
Cat. ASJC
COMPUTATIONAL THEORY AND MATHEMATICS
CiteScore
2.2
SNIP
0.522
DOI: 10.1007/s00894-019-4000-0
17.- A SCREENING DFT STUDY OF THE PARA-SUBSTITUENT EFFECT ON LOCAL HYPER-SOFTNESS IN BIS(PHENOXY-IMINE) TITANIUM COMPLEXES TO GET INSIGHTS ABOUT THEIR CATALYTIC ACTIVITY IN ETHYLENE POLYMERIZATION
2019 - Molecular Catalysis, Vol.-, Issue -, pp 57-67
Nikitin, S.V.; Sánchez-Márquez, J.; Oleynik, I.I.; Oleynik, I.; Bagryanskaya, E.G.;
JCR Factor
3.687
JCR
Q2
Rank Cat.
62/159
Cat. JCR
CHEMISTRY, PHYSICAL
Percentile JCR
61.321
SJR Factor
0.906
CiteScore
Q1
Rank Cat.
22/162
Cat. ASJC
PHYSICAL AND THEORETICAL CHEMISTRY
CiteScore
7.5
SNIP
1.019
DOI: 10.1016/j.mcat.2019.02.024
18.- ANALYZING TORQUOSELECTIVITY IN A SERIES OF UNUSUAL RING-OPENING REACTIONS THROUGH BOND REACTIVITY INDICES AND THE ADAPTIVE NATURAL DENSITY PARTITIONING METHOD
2018 - International Journal of Quantum Chemistry, Vol.118, Issue 23, pp 25778
Morales-Bayuelo, A.; Sánchez-Márquez, J.; Jana, G.; Chattaraj, P.K.;
JCR Factor
2.263
JCR
Q1
Rank Cat.
25/105
Cat. JCR
MATHEMATICS, INTERDISCIPLINARY APPLICATIONS
Percentile JCR
76.667
SJR Factor
0.848
CiteScore
Q1
Rank Cat.
90/398
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
4.6
SNIP
0.849
DOI: 10.1002/qua.25778
19.- INTRODUCING A NEW BOND REACTIVITY INDEX: PHILICITIES FOR NATURAL BOND ORBITALS
2018 - Journal of Molecular Modeling, Vol.24, Issue 1, pp 25[1]-25[16]
Sánchez-Márquez, J.; Zorrilla, D.; García, V.; Fernández, M.;
JCR Factor
1.335
JCR
Q3
Rank Cat.
122/172
Cat. JCR
CHEMISTRY, MULTIDISCIPLINARY
Percentile JCR
29.36
SJR Factor
0.37
CiteScore
Q2
Rank Cat.
54/122
Cat. ASJC
COMPUTATIONAL THEORY AND MATHEMATICS
CiteScore
2.2
SNIP
0.513
DOI: 10.1007/s00894-017-3553-z
20.- SIMPLIFIED BOX ORBITALS FOR MOLECULES CONTAINING ATOMS BEYOND Ar
2018 - Molecular Physics, Vol.116, Issue 18, pp 2310-2320
García, V.; Zorrilla, D.; Sánchez-Márquez, J.; Fernández, M.;
JCR Factor
1.571
JCR
Q4
Rank Cat.
28/36
Cat. JCR
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Percentile JCR
23.611
SJR Factor
0.635
CiteScore
Q2
Rank Cat.
140/398
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
3.5
SNIP
0.703
DOI: 10.1080/00268976.2018.1481543
21.- INTRODUCING A NEW METHODOLOGY FOR THE CALCULATION OF LOCAL PHILICITY AND MULTIPHILIC DESCRIPTOR: AN ALTERNATIVE TO THE FINITE DIFFERENCE APPROXIMATION
2018 - Molecular Physics, Vol.116, Issue 13, pp 1737-1748
Sánchez-Márquez, J.; Zorrilla, D.; García, V.; Fernández, M.;
JCR Factor
1.571
JCR
Q4
Rank Cat.
28/36
Cat. JCR
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Percentile JCR
23.611
SJR Factor
0.635
CiteScore
Q2
Rank Cat.
140/398
Cat. ASJC
CONDENSED MATTER PHYSICS
CiteScore
3.5
SNIP
0.703
DOI: 10.1080/00268976.2018.1445875
22.- SOFTWARE TO OBTAIN ACCURATE GAUSSIAN EXPANSIONS FOR A WIDE RANGE OF RADIAL FUNCTIONS
2017 - Journal of Molecular Modeling, Vol.23, Issue 5, pp 165[1]-165[8]
García, V.; Zorrilla, D.; Sánchez-Márquez, J.; Fernández-Núñez, M.;
JCR Factor
1.507
JCR
Q3
Rank Cat.
105/171
Cat. JCR
CHEMISTRY, MULTIDISCIPLINARY
Percentile JCR
38.889
SJR Factor
0.36
CiteScore
Q2
Rank Cat.
45/110
Cat. ASJC
COMPUTATIONAL THEORY AND MATHEMATICS
CiteScore
2.3
SNIP
0.534
DOI: 10.1007/s00894-017-3340-x

Projects active during the period 2017 - 2021.

There are no records for the period cited.

Contracts active during the period 2017 - 2021.

There are no records for the period cited.

Patents registered

There are no records for the period cited.

Software developed

1.- UCA-SBO
Authors: SANCHEZ MARQUEZ, JESUS; ZORRILLA CUENCA, DAVID; FERNANDEZ NUÑEZ, MANUEL
File No.. CA-00352-2019 Application date: 2019-11-15
Role: Responsable
Area: QUIMICA FISICA
2.- ORB_FITTING
Authors: SÁNCHEZ MÁRQUEZ, JESÚS
File No.. CA-00068-2015 Application date: 2015-02-26
Role: Responsable
Area: QUIMICA FISICA
3.- CUBE_FITTING
Authors: SÁNCHEZ MÁRQUEZ, JESÚS
File No.. CA-00066-2015 Application date: 2015-02-26
Role: Responsable
Area: QUÍMICA FÍSICA
4.- NBORIC
Authors: SÁNCHEZ MÁRQUEZ, JESÚS
File No.. CA-00067-2015 Application date: 2015-02-26
Role: Responsable
Area: QUÍMICA FÍSICA
5.- UCA-FSR
Authors: GIL MONTERO, MARÍA LUISA ALMORÁIMA; SÁNCHEZ MÁRQUEZ, JESÚS
File No.. CA-00219-2014 Application date: 2014-05-20
Role: Responsable
Area: QUÍMICA FÍSICA
6.- UCA-CPE
Authors: SÁNCHEZ MÁRQUEZ, JESÚS
File No.. CA-00220-2014 Application date: 2014-05-20
Role: Responsable
Area: QUÍMICA FÍSICA
7.- UCA-GSS
Authors: FERNÁNDEZ NÚÑEZ, MANUEL; SÁNCHEZ MÁRQUEZ, JESÚS; ZORRILLA CUENCA, DAVID; GARCÍA HERNÁNDEZ, VÍCTOR JESÚS
File No.. CA-00149-2014 Application date: 2014-03-26
Role: Autor
Area: QUÍMICA FÍSICA
8.- UCA-FUKUI
Authors: SÁNCHEZ MÁRQUEZ, JESÚS; SÁNCHEZ CORONILLA, ANTONIO; ZORRILLA CUENCA, DAVID
File No.. CA-00150-2014 Application date: 2014-03-26
Role: Autor
Area: QUÍMICA FÍSICA

Theses

There are no records for the period cited.
Overview

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