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1

Linear Free-Energy Relationships and the Density Functional Theory: An Analog of the Hammett Equation

Simón-Manso, Yamil

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 57 KB

english, 2005

2

Escherynes: Novel carbon allotropes with belt shapes

Estrada, Ernesto, Simón-Manso, Yamil

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 666 KB

english, 2012

3

Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids - Building a Spectral Library of Recurrent Spectra for Urine Analysis

Simón-Manso, Yamil, Marupaka, Ramesh, Yan, Xinjian, Liang, Yuxue, Telu, Kelly H, Mirokhin, Yuri A, Stein, Stephen E.

Journal:

Analytical Chemistry

Year:

2019

Language:

english

File:

PDF, 1.10 MB

english, 2019

4

A Trihydroxy Tin Group That Resists Oligomerization in the Trinuclear Nickel Cluster [Ni3(μ-P,P′-PPh2CH2PPh2)3(μ3-L)- (μ3-Sn(OH)3)]

Eugenio Simón-Manso, Clifford P. Kubiak

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 143 KB

english, 2005

5

Rational Design and First Principles Studies Toward the Discovery of a Small and Versatile Proton Sponge

Ernesto Estrada, Yamil Simón-Manso

Journal:

Angewandte Chemie

Year:

2006

Language:

english

File:

PDF, 348 KB

english, 2006

6

A Trihydroxy Tin Group That Resists Oligomerization in the Trinuclear Nickel Cluster [Ni3(μ-P,P′-PPh2CH2PPh2)3(μ3-L)- (μ3-Sn(OH)3)]

Eugenio Simón-Manso, Clifford P. Kubiak

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 143 KB

english, 2005

7

Rational Design and First Principles Studies Toward the Discovery of a Small and Versatile Proton Sponge

Ernesto Estrada, Yamil Simón-Manso

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 348 KB

english, 2006

8

Collisional Energy Dependence of Peptide Ion Fragmentation

Pedatsur Neta, Yamil Simon-Manso, Xiaoyu Yang, Stephen E. Stein

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2009

Language:

english

File:

PDF, 587 KB

english, 2009

9

Group VIII transition metal complexes with the chiral diphosphazane ligand (S)-α-(Ph2P)2N(CHMePh): Synthesis and structural characterization

Eugenio Simón-Manso, Mauricio Valderrama

Journal:

Journal of Organometallic Chemistry

Year:

2006

Language:

english

File:

PDF, 294 KB

english, 2006

10

Chiral sulfur diphosphazanes derived from S-(Ph2P)2N(CHMePh) and its rhodium(I), (III) and iridium(III) complexes. Crystal structures of Ph2P(S)N(CHMePh)PPh2, {Ph2P(S)}2N(CHMePh) and [(Cp)MCl{η2-P,S-Ph2PNHP(S)Ph2}]BF4, Cp=η5-C5Me5; M=Rh, Ir

Eugenio Simón-Manso, Mauricio Valderrama, Peter Gantzel, Clifford P. Kubiak

Journal:

Journal of Organometallic Chemistry

Year:

2002

Language:

english

File:

PDF, 212 KB

english, 2002

11

On the location of the electron lone pair of XeF6 and related molecules

Y. Simón-Manso, P. Fuentealba

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 221 KB

english, 2003

12

Influence of L-type ligands on the relative stability and interconversion of cis–trans-[Ru(phen)2L2]n+ type complexes. A theoretical study

J Concepción, B Loeb, Y Simón-Manso, F Zuloaga*

Journal:

Year:

2000

Language:

english

File:

PDF, 222 KB

english, 2000

13

Synthesis, molecular structure and electrochemical studies of the bis(diphenylphosphino)amine bridge triangular nickel clusters

Eugenio Simón-Manso, Peter Gantzel, Clifford P Kubiak

Journal:

Year:

2003

Language:

english

File:

PDF, 176 KB

english, 2003

14

Rapid phosphorus–nitrogen bond cleavage in bis(diphenylphosphino)amine. Synthesis, X-ray structure and electrochemical characterization of [Ni2(μ2-Ph2P)(μ2-Ph2PNHPPh)2(CNR)2]X, R=Me, n-Bu, Xylyl; X=Cl, I, BPh4 binuclear Ni(I) complexes

Eugenio Simón-Manso, Clifford P. Kubiak

Journal:

Inorganic Chemistry Communications

Year:

2003

Language:

english

File:

PDF, 181 KB

english, 2003

15

Electrospray tandem quadrupole fragmentation of quinolone drugs and related ions. On the reversibility of water loss from protonated molecules

Pedatsur Neta, Bhaskar Godugu, Yuxue Liang, Yamil Simón-Manso, Xiaoyu Yang, Stephen E. Stein

Journal:

Rapid Communications in Mass Spectrometry

Year:

2010

Language:

english

File:

PDF, 321 KB

english, 2010

16

Loss of 45

Yamil Simón-Manso, Pedatsur Neta, Xiaoyu Yang, Stephen E. Stein

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2011

Language:

english

File:

PDF, 402 KB

english, 2011

17

Trypticy++Fragment Ion Distributions Are Guided by Coulombic Repulsion

Karl K. Irikura, John K. Merle, Yamil Simón-Manso

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2012

Language:

english

File:

PDF, 255 KB

english, 2012

18

Effect of N-Terminal Glutamic Acid and Glutamine on Fragmentation of Peptide Ions

Bhaskar Godugu, Pedatsur Neta, Yamil Simón-Manso, Stephen E. Stein

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2010

Language:

english

File:

PDF, 608 KB

english, 2010

19

Basis set superposition error in atomic cluster calculations

P. Fuentealba, Y. Simón-Manso

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 228 KB

english, 1999

20

A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers

YAMIL SIMÓN-MANSO, CARLOS GONZALEZ, VLADIMIRO MUJICA, YOSSLEN ARAY, MANUEL MARQUEZA

Journal:

Annals of the New York Academy of Sciences

Year:

2003

Language:

english

File:

PDF, 292 KB

english, 2003

21

Formation of y + 10 and y + 11 Ions in the Collision-Induced Dissociation of Peptide Ions

Lisa E. Kilpatrick, Pedatsur Neta, Xiaoyu Yang, Yamil Simón-Manso, Yuxue Liang, Stephen E. Stein

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2012

Language:

english

File:

PDF, 540 KB

english, 2012

22

Chemisorption-Induced Spin Symmetry Breaking in Gold Clusters and the Onset of Paramagnetism in Capped Gold Nanoparticles

Gonzalez, Carlos, Simón-Manso, Yamil, Marquez, Manuel, Mujica, Vladimiro

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 207 KB

english, 2006

23

An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin

Estrada, Ernesto, Uriarte, Eugenio, Molina, Enrique, Simón-Manso, Yamil, Milne, George W. A.

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 889 KB

english, 2006

24

A Quasimolecular Approach to the Conductance of Molecule−Metal Junctions: Theory and Application to Voltage-Induced Conductance Switching

Gonzalez, Carlos, Simón-Manso, Yamil, Batteas, James, Marquez, Manuel, Ratner, Mark, Mujica, Vladimiro

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 354 KB

english, 2004

25

Pairwise alignment of chromatograms using an extended Fisher–Rao metric

Wallace, W.E., Srivastava, A., Telu, K.H., Simón-Manso, Y.

Journal:

Analytica Chimica Acta

Year:

2014

Language:

english

File:

PDF, 677 KB

english, 2014

26

Electrostatics for Exploring the Nature of the Hydrogen Bonding in Polyethylene Oxide Hydration

Aray, Yosslen, Marquez, Manuel, Rodríguez, Jesus, Vega, David, Simón-Manso, Yamil, Coll, Santiago, Gonzalez, Carlos, Weitz, David A.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 895 KB

english, 2004

27

Structural, Spectroscopic, and Electrochemical Studies of the Complexes [Ni 2 (μ-CNR)(CNR) 2 (μ-dppm) 2 ] n + ( n = 0, 1, 2): Unusual Examples of Nickel(0)−Nickel(I) and Nickel(0)−Nickel(II) Mixed Valency

Ferrence, Gregory M., Simón-Manso, Eugenio, Breedlove, Brian K., Meeuwenberg, Leah, Kubiak, Clifford P.

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 259 KB

english, 2004

28

Empirical Energy−Density Relationships for the Analysis of Substituent Effects in Chemical Reactivity

Pérez, P., Simón-Manso, Y., Aizman, A., Fuentealba, P., Contreras, R.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 108 KB

english, 2000

29

Static Dipole Polarizabilities through Density Functional Methods

Fuentealba, P., Simón-Manso, Y.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 104 KB

english, 1997

30

Metabolite Profiling of a NIST Standard Reference Material for Human Plasma (SRM 1950): GC-MS, LC-MS, NMR, and Clinical Laboratory Analyses, Libraries, and Web-Based Resources

Simón-Manso, Yamil, Lowenthal, Mark S., Kilpatrick, Lisa E., Sampson, Maureen L., Telu, Kelly H., Rudnick, Paul A., Mallard, W. Gary, Bearden, Daniel W., Schock, Tracey B., Tchekhovskoi, Dmitrii V., B

Journal:

Analytical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

31

Dinuclear Nickel Complexes as Catalysts for Electrochemical Reduction of Carbon Dioxide

Simón-Manso, Eugenio, Kubiak, Clifford P.

Journal:

Organometallics

Year:

2005

Language:

english

File:

PDF, 312 KB

english, 2005

32

Synthesis, Spectroscopic Characterization, and Crystal Structure of the Bimetallic Complex [Ni 2 (μ-CO)(CO) 2 (μ-NH(PPh 2 ) 2 ) 2 ]

Simón-Manso, Eugenio, Valderrama, Mauricio, Arancibia, Verónica, Simón-Manso, Yamil, Boys, Daphne

Journal:

Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 244 KB

english, 2000

33

Molecular Electronic Excitations and the Minimum Polarizability Principle

Fuentealba, P., Simón-Manso, Y., Chattaraj, Pratim K.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 30 KB

english, 2000

34

Electrostatics for Exploring the Nature of Water Adsorption on the Laponite Sheets' Surface

Aray, Yosslen, Marquez, Manuel, Rodríguez, Jesus, Coll, Santiago, Simón-Manso, Yamil, Gonzalez, Carlos, Weitz, David A.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 1.13 MB

english, 2003

35

Synthesis and Single-crystal Characterization of the Square Planar Complex [Ni{(SPPh 2 ) 2 N−S,S‘} 2 ]·2THF

Simón-Manso, Eugenio, Valderrama, Mauricio, Boys, Daphne

Journal:

Inorganic Chemistry

Year:

2001

Language:

english

File:

PDF, 49 KB

english, 2001

36

On the Density Functional Relationship between Static Dipole Polarizability and Global Softness

Simón-Manso, Y., Fuentealba, P.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 58 KB

english, 1998

37

Loss of H 2 and CO from protonated aldehydes in electrospray ionization mass spectrometry

Neta, Pedatsur, Simón-Manso, Yamil, Liang, Yuxue, Stein, Stephen E.

Journal:

Rapid Communications in Mass Spectrometry

Year:

2014

Language:

english

File:

PDF, 2.59 MB

english, 2014

38

Unexpected peaks in tandem mass spectra due to reaction of product ions with residual water in mass spectrometer collision cells

Neta, Pedatsur, Farahani, Mahnaz, Simón-Manso, Yamil, Liang, Yuxue, Yang, Xiaoyu, Stein, Stephen E.

Journal:

Rapid Communications in Mass Spectrometry

Year:

2014

Language:

english

File:

PDF, 5.64 MB

english, 2014

39

Retention Projection Enables Accurate Calculation of Liquid Chromatographic Retention Times Across Labs and Methods

Abate-Pella, Daniel, Freund, Dana M., Ma, Yan, Simón-Manso, Yamil, Hollender, Juliane, Broeckling, Corey D., Huhman, David V., Krokhin, Oleg V., Stoll, Dwight R., Hegeman, Adrian D., Kind, Tobias, Fie

Journal:

Journal of Chromatography A

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

40

Reaction of arylium ions with the collision gas N 2 in electrospray ionization mass spectrometry

Liang, Yuxue, Neta, Pedatsur, Simón-Manso, Yamil, Stein, Stephen E.

Journal:

Rapid Communications in Mass Spectrometry

Year:

2015

Language:

english

File:

PDF, 1.43 MB

english, 2015

41

Analysis of human plasma metabolites across different liquid chromatography/mass spectrometry platforms: Cross-platform transferable chemical signatures

Telu, Kelly H., Yan, Xinjian, Wallace, William E., Stein, Stephen E., Simón-Manso, Yamil

Journal:

Rapid Communications in Mass Spectrometry

Year:

2016

Language:

english

File:

PDF, 1.48 MB

english, 2016

42

Analysis of human plasma metabolites across different liquid chromatography/mass spectrometry platforms: Cross-platform transferable chemical signatures

Telu, Kelly H., Yan, Xinjian, Wallace, William E., Stein, Stephen E., Simón-Manso, Yamil

Journal:

Rapid Communications in Mass Spectrometry

Year:

2017

File:

PDF, 97 KB

2017

43

Cross-Ring Fragmentation Patterns in the Tandem Mass Spectra of Underivatized Sialylated Oligosaccharides and Their Special Suitability for Spectrum Library Searching

De Leoz, Maria Lorna A., Simón-Manso, Yamil, Woods, Robert J., Stein, Stephen E.

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2018

Language:

english

File:

PDF, 1.95 MB

english, 2018

44

Hybrid Search: A Method for Identifying Metabolites Absent from Tandem Mass Spectrometry Libraries

Cooper, Brian T., Yan, Xinjian, Simón-Manso, Yamil, Tchekhovskoi, Dmitrii V, Mirokhin, Yuri A, Stein, Stephen E.

Journal:

Analytical Chemistry

Year:

2019

Language:

english

File:

PDF, 395 KB

english, 2019

45

Correction to Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis

Simón-Manso, Yamil, Marupaka, Ramesh, Yan, Xinjian, Liang, Yuxue, Telu, Kelly H., Mirokhin, Yuri, Stein, Stephen E.

Journal:

Analytical Chemistry

Year:

2019

Language:

english

File:

PDF, 197 KB

english, 2019

46

Correction to Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis

Simón-Manso, Yamil, Marupaka, Ramesh, Yan, Xinjian, Liang, Yuxue, Telu, Kelly H., Mirokhin, Yuri, Stein, Stephen E.

Journal:

Analytical Chemistry

Year:

2019

File:

PDF, 197 KB

2019