Pablo Jaque: search on Z-Library

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1

Clean Singlet Oxygen Production by a Re I Complex Embedded in a Flexible Self-Standing Polymeric Silsesquioxane Film

Spada, Ramiro M., Cepeda-Plaza, Marjorie, Gómez, María L., Günther, Germán, Jaque, Pablo, Pizarro, Nancy, Palacios, Rodrigo E., Vega, Andrés

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.01 MB

english, 2015

2

Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis

Yepes, Diana, Martínez-Araya, Jorge I., Jaque, Pablo

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.71 MB

english, 2018

3

Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory

De Vleeschouwer, Freija, Jaque, Pablo, Geerlings, Paul, Toro-Labbé, Alejandro, De Proft, Frank

Journal:

Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 3.50 MB

english, 2010

4

Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

José V. Correa, Pablo Jaque, Julianna Oláh, Alejandro Toro-Labbé, Paul Geerlings

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 531 KB

english, 2009

5

Phage particles harboring antibiotic resistance genes in fresh-cut vegetables and agricultural soil

Larrañaga, Olatz, Brown-Jaque, Maryury, Quirós, Pablo, Gómez-Gómez, Clara, Blanch, Anicet R., Rodríguez-Rubio, Lorena, Muniesa, Maite

Journal:

Environment International

Year:

2018

Language:

english

File:

PDF, 796 KB

english, 2018

6

Reaction Mechanism of Hydrogen Activation by Frustrated Lewis Pairs

Liu, Lei, Lukose, Binit, Jaque, Pablo, Ensing, Bernd

Journal:

Green Energy & Environment

Year:

2018

Language:

english

File:

PDF, 903 KB

english, 2018

7

Characterization of copper clusters through the use of density functional theory reactivity descriptors

Jaque, Pablo, Toro-Labbé, Alejandro

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 534 KB

english, 2002

8

Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions

Yepes, Diana, Murray, Jane S., Pérez, Patricia, Domingo, Luis R., Politzer, Peter, Jaque, Pablo

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.99 MB

english, 2014

9

Traditional and Ion-Pair Halogen-Bonded Complexes Between Chlorine and Bromine Derivatives and a Nitrogen-Heterocyclic Carbene

Donoso-Tauda, Oscar, Jaque, Pablo, Elguero, José, Alkorta, Ibon

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.53 MB

english, 2014

10

Regaining the Woodward – Hoffmann rules for chelotropic reactions via conceptual DFT

Jaque, Pablo, Correa, José V., De Proft, Frank, Toro-Labbé, Alejandro, Geerlings, Paul

Journal:

Canadian Journal of Chemistry

Year:

2010

Language:

english

File:

PDF, 1.90 MB

english, 2010

11

Effect of pollen provision on lifeâhistory parameters of phytoseiid predators under hot and dry environmental conditions

UrbanejaâBernat, Pablo, Jaques, Josep A.

Journal:

Journal of Applied Entomology

Year:

2020

File:

PDF, 1.76 MB

2020

12

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

Yepes, Diana, Donoso-Tauda, Oscar, Pérez, Patricia, Murray, Jane S., Politzer, Peter, Jaque, Pablo

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.35 MB

english, 2013

13

Deeper Insight into the Factors Controlling H 2 Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs

Yepes, Diana, Jaque, Pablo, Fernández, Israel

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 2.04 MB

english, 2016

14

Electronic activity in chelotropic and cycloaddition reactions

José V. Correa, Pablo Jaque, Paul Geerlings, Alejandro Toro-Labbé

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 700 KB

english, 2012

15

Effect of Lewis acid bulkiness on the stereoselectivity of Diels–Alder reactions between acyclic dienes and α,β-enals

Yepes, Diana, Pérez, Patricia, Jaque, Pablo, Fernández, Israel

Journal:

Organic Chemistry Frontiers

Year:

2017

Language:

english

File:

PDF, 3.05 MB

english, 2017

16

A 3D visualization of the substituent effect

Martínez-Araya, Jorge I., Yepes, Diana, Jaque, Pablo

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.17 MB

english, 2018

17

DFT benchmark study of the OâO bond dissociation energy in peroxides validated with high-level ab initio calculations

Carmona, Danilo J., Jaque, Pablo, VÃ¶hringer-Martinez, Esteban

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 1.81 MB

2020

18

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

Pablo Jaque, Alejandro Toro-Labbé, Peter Politzer, Paul Geerlings

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 353 KB

english, 2008

19

Femtosecond laser written surface waveguides fabricated in Nd:YAG ceramics

Torchia, Gustavo A., Meilán, Pablo F., Rodenas, Airan, Jaque, Daniel, Mendez, Cruz, Roso, Luis

Journal:

Year:

2007

File:

PDF, 176 KB

2007

20

The reaction force constant: an indicator of the synchronicity in double proton transfer reactions

Yepes, Diana, Murray, Jane S., Politzer, Peter, Jaque, Pablo

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.84 MB

english, 2012

21

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers

Yepes, Diana, Murray, Jane S., Santos, Juan C., Toro-LabbÃ©, Alejandro, Politzer, Peter, Jaque, Pablo

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 555 KB

english, 2013

22

Perspectives on the reaction force constant

Peter Politzer, Jane S. Murray, Pablo Jaque

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 623 KB

english, 2013

23

Molecular Structure and Bonding of Copper Cluster Monocarbonyls Cu n CO ( n = 1−9)

Poater, Albert, Duran, Miquel, Jaque, Pablo, Toro-Labbé, Alejandro, Solà, Miquel

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 606 KB

english, 2006

24

Theoretical study of dibenzyl disulfide adsorption on Cu7cluster as a first approximation to sulfur-induced copper corrosion process

Saavedra-Torres, Mario, Jaque, Pablo, Tielens, Frederik, Santos, Juan C.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 903 KB

english, 2015

25

The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical Quantities

Moens, Jan, Jaque, Pablo, De Proft, Frank, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 150 KB

english, 2008

26

Initiation stage of alkene metathesis: Insights from natural bond orbital and charge decomposition analyses

Paredes-Gil, Katherine, Jaque, Pablo

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

27

Unveiling interactions between DNA and cytotoxic 2-arylpiperidinyl-1,4-naphthoquinone derivatives: A combined electrochemical and computational study

Espinosa-Bustos, Christian, Canales, Camila, Ramírez, Galo, Jaque, Pablo, Salas, Cristian O.

Journal:

Arabian Journal of Chemistry

Year:

2018

Language:

english

File:

PDF, 1.81 MB

english, 2018

28

Performance of a deep neural network in teledermatology: a singleâcenter prospective diagnostic study

MuÃ±ozâLÃ³pez, Camila, RamÃrezâCornejo, Cristian, Marchetti, Michael A., Han, Seung Seog, Del BarrioâDÃaz, Pablo, Jaque, Alejandra, Uribe, Pablo, Majerson, Daniela, Curi, Maximiliano, Del Puer

Journal:

Journal of the European Academy of Dermatology and Venereology

Year:

2020

File:

PDF, 9.32 MB

2020

29

Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis

Paredes-Gil, Katherine, Mendizábal, Fernando, Jaque, Pablo

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.76 MB

english, 2019

30

Can Electrophilicity Act as a Measure of the Redox Potential of First-Row Transition Metal Ions?

Jan Moens, Goedele Roos, Pablo Jaque, Frank De Proft, Paul Geerlings

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 461 KB

english, 2007

31

Insights into some Diels–Alder cycloadditions via the electrostatic potential and the reaction force constant

Murray, Jane S., Yepes, Diana, Jaque, Pablo, Politzer, Peter

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 2.00 MB

english, 2015

32

Reaction Force Analysis of the Effect of Mg(II) on the 1,3 Intramolecular Hydrogen Transfer in Thymine

Rincón, Elizabeth, Jaque, Pablo, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 558 KB

english, 2006

33

A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs

Pérez, Patricia, Yepes, Diana, Jaque, Pablo, Chamorro, Eduardo, Domingo, Luis R., Rojas, Rene S., Toro-Labbé, Alejandro

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

34

A systematic electronic structure study of the O–O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical

Carmona, Danilo J., Contreras, David R., Douglas-Gallardo, Oscar A., Vogt-Geisse, Stefan, Jaque, Pablo, Vöhringer-Martinez, Esteban

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 3.26 MB

english, 2018

35

Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal–Aqua Complexes (Ti–Cu) in Aqueous Solution

Yepes, Diana, Seidel, Robert, Winter, Bernd, Blumberger, Jochen, Jaque, Pablo

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.46 MB

english, 2014

36

Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions

Yepes, Diana, Munarriz, Julen, Daniel lâAnson,, Contreras-Garcia, Julia, Jaque, Pablo

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 4.98 MB

2020

37

Flow-through polarographic cell for flow-injection analysis. Determination of nifedipine in pharmaceutical formulations

Pablo Richter, M. Inés Toral, Gabriela Quiroz, Pablo Jaque

Journal:

Laboratory Robotics and Automation

Year:

1997

Language:

english

File:

PDF, 157 KB

english, 1997

38

Flow Injection Method for Preconcentration and Polarographic Determination of Copper in Water

Pablo Richter, M. Inés Toral, Pablo Jaque

Journal:

Electroanalysis

Year:

2000

Language:

english

File:

PDF, 81 KB

english, 2000

39

Theoretical Study of the Regioselectivity of [2 + 2] Photocycloaddition Reactions of Acrolein with Olefins

Jaque, Pablo, Toro-Labbé, Alejandro, Geerlings, Paul, Proft, Frank De

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.62 MB

english, 2009

40

New imidoyl-indazole platinum (II) complexes as potential anticancer agents: Synthesis, evaluation of cytotoxicity, cell death and experimental-theoretical DNA interaction studies

Cabrera, Alan R., Espinosa-Bustos, Christian, Faúndez, Mario, Meléndez, Jaime, Jaque, Pablo, Daniliuc, Constantin G., Aguirre, Adam, Rojas, Rene S., Salas, Cristian O.

Journal:

Journal of Inorganic Biochemistry

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

41

Connection between the average local ionization energy and the Fukui function

Alejandro Toro-Labbé, Pablo Jaque, Jane S. Murray, Peter Politzer

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

42

Theoretical Study of the Double Proton Transfer in the CHX−XH···CHX−XH (X = O, S) Complexes

Jaque, Pablo, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 213 KB

english, 2000

43

Can interactions among predators alter the natural regulation of an herbivore in a climate change scenario? The case of Tetranychus urticae and its predators in citrus

Urbaneja-Bernat, Pablo, Ibáñez-Gual, Victoria, Montserrat, Marta, Aguilar-Fenollosa, Ernestina, Jaques, Josep A.

Journal:

Journal of Pest Science

Year:

2019

Language:

english

File:

PDF, 1.47 MB

english, 2019

44

An Unusual Oxidative Dealkylation Strategy towards Functionalized Phenalenones as Singlet Oxygen Photosensitizers and Photophysical Studies

De Bonfils, Paul, Verron, Elise, Sandoval-Altamirano, Catalina, Jaque, Pablo, Moreau, Xavier, GÃ¼nther, GermÃ¡n, Nun, Pierrick, Coeffard, Vincent

Journal:

Journal of Organic Chemistry

Year:

2020

File:

PDF, 783 KB

2020

45

Stability analysis of lithio-silicon Si10Li8 clusters: Planar bicyclic ring vs. three-dimensional structures

Donoso-Tauda, Oscar, Yepes, Diana, Jaque, Pablo, Santos, Juan C.

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 1.27 MB

english, 2014

46

Spread of bacterial genomes in packaged particles

Quirós, Pablo, Brown-Jaque, Maryury, Muniesa, Maite

Journal:

Future Microbiology

Year:

2016

Language:

english

File:

PDF, 1.87 MB

english, 2016

47

Hydrogenation of Multiple Bonds by Geminal Aminoborane-Based Frustrated Lewis Pairs

Yepes, Diana, Jaque, Pablo, Fernández, Israel

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.05 MB

english, 2018

48

Unexpected intramolecular N -arylcyano-β-diketiminate cyclization in new aminoquinoline derivatives complexes of aluminium for CO 2 fixation into cyclic carbonates

Moreno da Costa, David, Borja, Luis, Verdugo, Camilo, Martínez, Javier, Quintero, Celso Noe, Jaque, Pablo, Trofymchuk, Oleksandra S., Daniliuc, Constantin Gabriel, Cabrera, Alan Raul, Rojas, Rene S

Journal:

New Journal of Chemistry

Year:

2019

Language:

english

File:

PDF, 6.54 MB

english, 2019

49

A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin-Polarized Conceptual DFT

Jan Moens, Pablo Jaque, Frank De Proft, Paul Geerlings

Journal:

Year:

2009

Language:

english

File:

PDF, 217 KB

english, 2009

50

Theoretical Characterization of First and Second Generation Grubbs Catalysts in Styrene Cross-Metathesis Reactions: Insights From Conceptual DFT

Paredes-Gil, Katherine, Jaque, Pablo

Journal:

Catalysis Science & Technology

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

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