Spectroscopy Group of Basque Country University Structural study of biological molecules in the gas phase using Microwave Spectroscopy
Senior Research
Group Leader
Department of Physical Chemistry
Facultad de Ciencia y Tecnología
Universidad del País Vasco
Barrio Sarriena s/n
48940, Leioa Spain
0034 946 012 529
Fax: 0034 946 015 500
emiliojose.cocinero@ehu.es
Grupodeespectroscopia.es/MW
Academic Background
2001 B.S. in Chemistry from Universidad de Valladolid (Spain)
2005 Ph.D. in Chemistry from Universidad de Valladolid (Spain)
Story
In 2006 he moved to Oxford University and worked with Professor John P. Simons, to join the internationally leading research group studying carbohydrates in the gas phase.
In January 2009 he joined the University of the Basque Country, where he leads research focused on solving various structural problems of chemistry at the molecular level, in particular, the study of biomolecules, including sugars, peptides and drugs, generated and stabilized in the gas phase. His career has been recognized with several prizes.
In 2005, Emilio J. Cocinero was recognized as winner of the Flygare Award for outstanding contributions in molecular spectroscopy by an early career independent scientist.
In 2012 the Spanish Royal Society of Chemistry (RSEQ) awarded Dr. Cocinero with the SIGMA-ALDRICH prize for the best scientific career of a Spanish young researcher and the SusChem society also awarded him with POSTDOC SusChem prize for the best scientific publication in 2011 conducted by a Spanish young researcher in any area of Chemistry.
Finally, Emilio J. Cocinero was elected President of young chemists researchers (JIQ) of the Spanish Royal Society of Chemistry (RSEQ) in 2014.
Prizes
For his extensive investigations of conformational behaviors and precise molecular structures of amino acids, sugars, alkaloids, anesthetics and nicotinoids (2018).
Premio Enrique Pérez-Payá (Spanish Biophysical Society)
For his remarkable contributions in molecular spectroscopy (2017).
Flygare Award,
For outstanding contributions in molecular spectroscopy by an early career independent scientist (2015).
Premio SIGMA-ALDRICH a Investigadores noveles de la RSEQ (Real Sociedad Española de Química)
The best scientific career of a Spanish young researcher (2012).
Premio POSTDOC SusChem Jóvenes Investigadores Químicos
The best scientific publication in 2011 conducted by a Spanish young researcher. E. J. Cocinero, P. Çarcabal, T. D. Vaden, J. P. Simons and B. G. Davis Nature, 69, 76-80 (2011).
Extraordinary prize to the best Ph. D. doctoral work conducted at the University of Valladolid
Ph. D. supervisors: Prof. J. L. Alonso and Prof. A. Lesarri (2008).
Publications
2022
120
Conformationally Restricted β-Sheet Breaker Peptides Incorporating Cyclic α-Methylisoserine Sulfamidates
Nuria Mazo, Claudio D. Navo, Francesca Peccati, Jacopo Andreo, Cristina Airoldi, Gildas Goldsztejn, Pierre Çarçabal, Imanol Usabiaga, Mariona Sodupe, Stefan Wuttke, Jesús H. Busto, Jesús M. Peregrina, Emilio J. Cocinero and Gonzalo Jiménez-Osés
Chemistry A European Journal | DOI: 10.1002/chem.202202913
119
Bond Length Alternation and Internal Dynamics in Model Aromatic Substituents of Lignin
A. O. Hernandez-Castillo, Camilla Calabrese, Sean M. Fritz, Iciar Uriarte, Emilio J. Cocinero and Timothy S. Zwier
ChemPhysChem | DOI: 10.1002/cphc.202100808
118
The SKA as a Prebiotic Molecule Detector
Izaskun Jiménez-Serra, Jesús Martín-Pintado, Aran Insausti, Elena R. Alonso, Emilio J. Cocinero and Tyler L. Bourke
Frontiers in Astronomy and Space Sciences - Astrochemistry | DOI: 10.3389/fspas.2022.843766
2021
117
The Role of Non‑Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
Camilla Calabrese, Berhane Temelso, Imanol Usabiaga, Nathan A. Seifert, Francisco J. Basterretxea, Giacomo Prampolini, George C. Shields, Brooks H. Pate, Luca Evangelisti, Emilio J Cocinero.
Angewandte Chemie-International Edition | DOI: 10.1002/anie.202103900
116
Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium
Aran Insausti, Elena R. Alonso, Belen Tercero, José I. Santos, Camilla Calabrese, Natalja Vogt, Francisco Corzana, Jean Demaison, Jose Cernicharo, and Emilio J. Cocinero
The Journal of Physical Chemistry Letters | DOI: 10.1021/acs.jpclett.0c03050
2020
115
Halogen bond and internal dynamics in the σ–complex of pyridine-chlorotrifluoromethane: A rotational study
Qian Gou, Montserrat Vallejo López, Lorenzo Spada, Andrea Staffolani, AlbertoLesarri, Emilio J.Cocinero, Walther Caminati
Journal of Molecular Spectroscopy | DOI: https://doi.org/10.1016/j.jms.2020.111323
114
Center for Astrobiology: Toward the RNA-World in the Interstellar Medium—Detection of Urea and Search of 2-Amino-oxazole and Simple Sugars
Izaskun Jiménez-Serra, Jesús Martín-Pintado, Víctor M. Rivilla, Lucas Rodriguez-Almeida, Elena R. Alonso Alonso, Shaoshan Zeng, Emilio J. Cocinero, Sergio Martín, Miguel Requena-Torres, Rafa Martín-Domenech, and Leonardo Testi
Astrobiology | DOI: https://doi.org/10.1089/ast.2019.2125
113
Conformational impact of the aliphatic side chain in local anaesthetics: benzocaine, butamben and isobutamben
Aran Insausti, Camilla Calabrese, Maider Parra, Imanol Usabiaga, Montserrat Vallejo López, Patricia Ecija, Francisco Jose Basterretxea, Jens-Uwe Grabow, Alberto Lesarri, Walther Caminati and Emilio J. Cocinero
Chemical Communications | DOI: https://doi.org/10.1039/D0CC00760A
112
Observation of the Unbiased Conformers of Putative DNA-Scaffold Ribosugars
Camilla Calabrese, Iciar Uriarte, Aran Insausti, Montserrat Vallejo-López, Francisco J. Basterretxea, Stephen A. Cochrane, Benjamin G. Davis, Francisco Corzana and Emilio J. Cocinero
ACS Central Science | DOI: https://doi.org/10.1021/acscentsci.9b01277
2019
111
Bond length alternation observed experimentally: The case of 1H‐indazole
Iciar Uriarte, Felipe Reviriego, Camilla Calabrese, José Elguero, Zbigniew Kisiel, Ibon Alkorta and Emilio J Cocinero
Chemistry-A European Journal | DOI: 10.1002/chem.201901666
110
Conformational Behavior of D‐Lyxose in Gas and Solution Phases by Rotational and NMR Spectroscopies
Camilla Calabrese, Patricia Écija, Ismael Compañón, Montserrat Vallejo-Loṕez, Álvaro Cimas, Maider Parra, Francisco J. Basterretxea, José I. Santos, Jesuś Jimeńez-Barbero, Alberto Lesarri, Francisco Corzana and Emilio J. Cocinero
The Journal of Physical Chemistry Letters | DOI: 10.1021/acs.jpclett.9b00978
109
A general treatment to study molecular complexes stabilized by hydrogen, halogen and carbon bond networks: Experiment and theory of (CH2F)n···(H2O)m
Camilla Calabrese, Weixing Li, Giacomo Prampolini, Luca Evangelisti, Iciar Uriarte, Ivo Cacelli, Sonia Melandri and Emilio J. Cocinero.
Angewandte Chemie-International Edition | DOI: 10.1002/ange.201902753
108
Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites Analyzed on the Basis of Acid–Base Theory
Emilio J. Juarez-Perez, Luis K. Ono, Iciar Uriarte, Emilio J. Cocinero and Yabing Qi
ACS Applied Materials & Interfaces | DOI: 10.1021/acsami.9b02374
107
Interactions between azines and alcohols: a rotational study of pyridine–tert-butyl alcohol
Lorenzo Spada, Iciar Uriarte, Weixing Li, Luca Evangelisti Emilio J. Cocinero and Walther Caminati
Physical Chemistry Chemical Physics | DOI: 10.1039/C8CP04462G2019
2018
106
Competing Dispersive Interactions: From Small Energy Differences to Large Structural Effects in Methyl Jasmonate and Zingerone
Iciar Uriarte, Aran Insausti, and Emilio J. Cocinero*
The Journal of Physical Chemistry Letters | DOI: 10.1021/acs.jpclett.8b02339
105
Phenyl-β-D-glucopyranoside and Phenyl-β-D-galactopyranoside Dimers: Small Structural Differences but Very Different Interactions
Imanol Usabiaga, Ander Camiruaga, Aran Insausti, Pierre Çarçabal, Emilio J. Cocinero, Iker León and José A. Fernández
Frontiers in Physics | DOI: 10.3389/fphy.2018.00003
104
Water Sculpts the Distinctive Shapes and Dynamics of the Tumor-Associated Carbohydrate Tn Antigens: Implications for Their Molecular Recognition
Iris A. Bermejo, Imanol Usabiaga, Ismael Compañón, Jorge Castro-López, Aran Insausti, José A. Fernández, Alberto Avenoza, Jesús H. Busto, Jesús Jiménez-Barbero, Juan L. Asensio, Jesús M. Peregrina, Gonzalo Jiménez-Osés, Ramón Hurtado-Guerrero, Emilio J. Cocinero and Francisco Corzana
Journal of the American Chemical Society | DOI: 10.1021/jacs.8b04801
103
Rotational spectroscopy update for the newly identified atmospheric ozone depleter CF3CCl3
Zbigniew Kisiel, Lech Pszczólkowski, Ewa Bialkowska-Jaworska, Marek Jaworski, Iciar Uriarte, Francisco J. Basterretxea, Emilio J. Cocinero
Journal of Molecular Spectroscopy | DOI: 10.1016/j.jms.2018.07.005
102
Shapes, Dynamics, and Stability of β-Ionone and its two mutants evidenced by High-Resolution Spectroscopy in the Gas Phase
Iciar Uriarte, Sonia Melandri, Assimo Maris, Camilla Calabrese and Emilio J. Cocinero
The Journal of Physical Chemistry Letters | DOI: 10.1021/acs.jpclett.8b00256
101
Investigating the Conformation of the Bridged Monosaccharide Levoglucosan
Iciar Uriarte, Patricia Écija, Rolando Lozada‐Garcia, Pierre Çarçabal, Emilio J. Cocinero
ChemPhysChem | DOI: 10.1002/cphc.201701242
2017
100
Understanding the role of tyrosine in glycogenin
Ander Camiruaga, Imanol Usabiaga, Aran Insausti, Emilio J. Cocinero, Iker León, José A. Fernández
Molecular BioSystems | DOI: 10.1039/c7mb00293a2
99
Structural Studies of Nicotinoids: Cotinine vs. Nicotine
Iciar Uriarte, Cristobal Pérez, Elena Caballero-Mancebo, Francisco J. Basterretxea, Alberto Lesarri, José A. Fernández, Emilio J. Cocinero
Chemistry - A European Journal | DOI: 10.1002/chem.20170002
98
N-Methyl Inversion and Accurate Equilibrium Structures in Alkaloids: Pseudopelletierine
Montserrat Vallejo-López, Patricia Ecija, Natalja Vogt, Jean Demaison, Alberto Lesarri, Francisco J. Basterretxea, Emilio J. Cocinero
Chemistry - A European Journal | DOI: 10.1002/chem.201702232
97
High conductance values in π-folded molecular junctions
Marco Carini, Marta P. Ruiz, Imanol Usabiaga, José A. Fernández, Emilio J. Cocinero, Manuel Melle-Franco, Ismael Diez-Perez, Aurelio Mateo-Alonso
Nature Communications | DOI: 10.1038/ncomms15195
96
Comprehensive rotational spectroscopy of the newly identified atmospheric ozone depleter CF3CH2Cl
Iciar Uriarte, Zbigniew Kisielb, Ewa Białkowska-Jaworskab, Lech Pszczółkowskib, Patricia Ecija, Francisco J. Basterretxea, Emilio J. Cocinero
Journal of Molecular Spectroscopy | DOI: 10.1016/j.jms.2017.02.011
95
Influence of the Anomeric Conformation in the Intermolecular Interactions of Glucose
Imanol Usabiaga, Jorge González, Iker León, Pedro F. Arnaiz, Emilio J. Cocinero, José A. Fernández
The Journal of Physical Chemistry Letters | DOI: 10.1021/acs.jpclett.7b00151
2016
94
Effects of Chlorination on the Tautomeric Equilibrium of 2-Hydroxypyridine: Experiment and Theory
Camilla Calabrese, Assimo Maris, Iciar Uriarte, Emilio J. Cocinero, Sonia Melandri
Chemistry - A European Journal | DOI: 10.1002/chem.201604891
93
Furanosic forms of sugars: conformational equilibrium of methyl beta-D-ribofuranoside
Patricia Écija, Iciar Uriarte, Lorenzo Spada, Benjamin G. Davis, Walther Caminati, Francisco J. Basterretxea, Alberto Lesarri, Emilio J. Cocinero
Chemical Communications | DOI: 10.1039/c6cc01180b
92
Modeling the tyrosine-sugar interactions in supersonic expansions: glucopyranose-phenol clusters
Imanol Usabiaga, Jorge González, Pedro F. Arnáiz, Iker León, Emilio J. Cocinero, José A. Fernández
Physical Chemistry Chemical Physics | DOI: 10.1039/c6cp00560h
91
Potential energy surface of fluoroxene: experiment and theory
Iciar Uriarte, Patricia Écija, Lorenzo Spada, Eneko Zabalza, Alberto Lesarri, Francisco J. Basterretxea, José A. Fernández, Walther Caminati and Emilio J. Cocinero
Physical Chemistry Chemical Physics | DOI: 10.1039/c5cp06522d
90
Scopine Isolated in the Gas Phase
Patricia Écija, Montserrat Vallejo-López, Iciar Uriarte, Francisco J. Basterretxea, Alberto Lesarri, José A. Fernández, Emilio Cocinero
ChemPhysChem | DOI: 0.1002/cphc.201600368
89
Solving the Tautomeric Equilibrium of Purine through Analysis of the Complex Hyperfine Structure of the Four N-14 Nuclei
Laura B. Favero†, Iciar Uriarte, Lorenzo Spada, Patricia Écija, Camilla Calabrese, Walther Caminati, Emilio J. Cocinero
Journal of Physical Chemistry Letters | DOI: 10.1021/acs.jpclett.6b00374
88
The Conformational Map of Volatile Anesthetics: Enflurane Revisited
Cristóbal Pérez, Elena Caballero-Mancebo, Alberto Lesarri, Emilio J. Cocinero, Ibon Alkorta, Richard D. Suenram, Jens-Uwe Grabow, Brooks H. Pate
Chemistry - A European Journal | DOI: 10.1002/chem.201601201
87
The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computation
Natalja Vogt, Jean Demaison, Emilio J. Cocinero, Patricia Écija, Alberto Lesarri, Heinz Dieter Rudolph and Jürgen Vogt
Physical Chemistry Chemical Physics | DOI: 10.1039/c6cp01842d
86
Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI Study
J. González, I. Baños, I. León, J. Contreras-García, E. J. Cocinero, A. Lesarri, J. A. Fernández and J. Millán
Journal of Chemical Theory and Computation | DOI: 10.1021/acs.jctc.5b00330
2015
85
Accurate Equilibrium Structures for Piperidine and Cyclohexane
Jean Demaison, Norman C. Craig, Peter Groner, Patricia Écija, Emilio J. Cocinero, Alberto Lesarri, Heinz Dieter Rudolph
Journal of Physical Chemistry | DOI: 10.1021/jp505765t
84
Carbohydrates
Emilio J. Cocinero, Pierre Çarçabal
Gas-Phase Ir Spectroscopy and Structure of Biological Molecules | DOI: 10.1007/128_2014_596
83
Chiral recognition and atropisomerism in the sevoflurane dimer
Nathan A. Seifert, Cristóbal Pérez, Justin L. Neill, Brooks H. Pate, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Fernando Castaño
Physical Chemistry Chemical Physics | DOI: 10.1039/c5cp01025
82
Conformational steering in dicarboxy acids: The native structure of succinic acid
Michaela K. Jahn, Estibaliz Méndez, K. P. Rajappan Nair, Peter D. Godfrey, Don McNaughton, Patricia Écija, Francisco J. Basterretxea, Emilio J. Cocinero, Jens-Uwe Grabow
Physical Chemistry Chemical Physics | DOI: 10.1039/c4cp05905k
81
Stability of conformationally locked free fructose: theoretical and computational insights
Milind M. Deshmukh, Shridhar R. Gadre, Emilio J. Cocinero
New Journal of Chemistry | DOI: 10.1039/c5nj02106
80
Structural Distortion of the Epoxy Groups in Norbornanes: A Rotational Study of exo-2,3-Epoxynorbornane
Patricia Écija, Iziar Uriarte, Francisco J. Basterretxea,Judith Millán, Alberto Lesarri, José A. Fernández, Emilio J. Cocinero
ChemPhysChem | DOI: 10.1002/cphc.201500334
2014
79
Competition between weak hydrogen bonds: C-H⋯Cl is preferred to C-H⋯F in CH2 ClF-H2 CO, as revealed by rotational spectroscopy
Gang Feng, Qian Gou, Luca Evangelisti, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Physical Chemistry Chemical Physics | DOI: 10.1039/c4cp00919c
78
Conformational flexibility of mephenesin
Patricia Écija, Luca Evangelisti, Montserrat Vallejo, Francisco J. Basterretxea, Alberto Lesarri, Fernando Castaño, Walther Caminati, Emilio J. Cocinero
Journal of Physical Chemistry B | DOI: 10.1021/jp5014785
77
Halogen-Halogen links and internal dynamics in adducts of freons
Qian Gou, Lorenzo Spada, Emilio J. Cocinero, Walther Caminati
Journal of Physical Chemistry Letters | DOI: 10.1021/jz500600w
76
How water interacts with halogenated anesthetics: The rotational spectrum of isoflurane-water
Qian Gou, Gang Feng, Linda Evangelisti, Montserrat Vallejo-López, Lorenzo Spada, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Chemistry - A European Journal | DOI: 10.1002/chem.201303724
75
Interactions between alkanes and aromatic molecules: a rotational study of pyridine-methan
Qian Gou, Lorenzo Spada, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Physical Chemistry Chemical Physics | DOI: 10.1039/c4cp00204k
74
Interactions between freons and aromatic molecules: The rotational spectrum of pyridine-difluoromethane
Montserrat Vallejo-López, Lorenzo Spada, Qian Gou, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Chemical Physics Letters | DOI: 10.1016/j.cplett.2013.11.040
73
Internal dynamics in Halogen-Bonded adducts: A rotational study of chlorotrifluoromethane-formaldehyde
Qian Gou, Gang Feng, Luca Evangelisti, Montserrat Vallejo-López, Lorenzo Spada, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Chemistry - A European Journal | DOI: 10.1002/chem.201406122
72
Mimicking anesthetic-receptor interactions in jets: the propofol-isopropanol cluster
Iker León, Imanol Usabiaga, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández
Physical Chemistry Chemical Physics | DOI: 10.1039/c4cp01702a
71
Molecular hydration of propofol dimers in supersonic expansions: formation of active centre-like structures
Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández
Physical Chemistry Chemical Physics | DOI: 10.1039/c4cp03101f
70
O-H⋅⋅⋅N and C-H⋅⋅⋅O Hydrogen Bonds Control Hydration of Pivotal Tropane Alkaloids: Tropinone⋅⋅⋅H2O Complex
Patricia Ecija, Montserrat Vallejo-Lopez, Lica Evangelisti, José A. Fernandez, Alberto Lesarri, Walter Caminati, Emilio J. Cocinero
Chemphyschem | DOI: 10.1002/cphc.20130121
69
Probing the C-H Weak Hydrogen Bond in Anesthetic Binding: The Sevoflurane-Benzene Cluste
Nathan A. Seifert, Daniel P. Zaleski, Cristóbal Pérez, Justin L. Neill, Brooks H. Pate, Montserrat Vallejo-Lopez, Alberto Lesarri, Emilio J. Cocinero, Fernando Castano, Isabel Kleiner
Angewandte Chemie-International Edition | DOI: 10.1002/anie.201309848
68
Pseudorotational Landscape of Seven-Membered Rings: The Most Stable Chair and Twist-Boat Conformers of epsilon-Caprolactone
Michaela K. Jahn, David A. Dewald, Montserrat Vallejo-Lopez, Emilio J. Cocinero, Alberto Lesarri, Wenli Zou, Dieter Cremer, Jens-Uwe Grabow
Chemistry-a European Journal | DOI: 10.1002/chem.201403379
67
Static and Dynamic Properties of 1,1 '-Bi-2-naphthol and Its Conjugated Acids and Bases
Ibon Alkorta, Céline Cancedda, Emilio J. Cocinero, Juan Z. Dávalos, Patrica Ecija, José Elguero, Javier Gonzalez, Alberto Lesarri, Rocio Ramos, Felipe Reviriego, Christian Roussel, Iciar Uriarte, Nicolas Vanthuyne
Chemistry-a European Journal | DOI: 10.1002/chem.201402686
66
Water Encapsulation by Nanomicelles
Iker León, Judith Millan, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández
Angewandte Chemie-International Edition | DOI: 10.1002/anie.201405652
65
Weak C–H⋯N and C–H⋯F hydrogen bonds and internal rotation in pyridine–CH3F
Lorenzo Spada, Qian Gou, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Physical Chemistry Chemical Physics | DOI: 10.1039/c3cp54430c
2013
64
'Naked' and hydrated conformers of the conserved core pentasaccharide of N-linked glycoproteins and its building block
Conor S. Barry, Emilio J. Cocinero, Pierre Çarçabal, David P. Gamblin, E. Cristina Stanca-Kaposta, Sarah M. Remmert, María C. Fernández-Alonso, Svemir Rudić, John P. Simons, Benjamin G. Davis
Journal of the American Chemical Society | DOI: 10.1021/ja405667
63
Accurate semiexperimental structure of 1,3,4-oxadiazole by the mixed estimation method
Jean Demaison, Michaela K. Jahn, Emilio J. Cocinero, Alberto Lesarri, Jens-Uwe Grabow, Jean-Claude Guillemin, Heinz Dieter Rudolph
Journal of Physical Chemistry A | DOI: 10.1021/jp400505v
62
Binding energies of micro-hydrated carbohydrates: Measurements and interpretation
Pierre Çarçabal, Emilio J. Cocinero and John P. Simon
Chemical Science | DOI: 10.1039/c3sc50135c
61
Carbohydrate-aromatic interactions: Vibrational spectroscopy and structural assignment of isolated monosaccharide complexes with p-hydroxy toluene and N-acetyl L-tyrosine methylamide
E. Cristina Stanca-Kaposta, Pierre Çarçabal, Emilio J. Cocinero, Paola Hurtado, John P. Simons
Journal of Physical Chemistry B | DOI: 10.1021/jp404527s
60
Formation of water polyhedrons in propofol-water clusters
Iker León, Emilio J. Cocinero, Anouk M. Rijs, Judith Millán, Eduardo Alonso, Alberto Lesarri, José A. Fernández
Physical Chemistry Chemical Physics | DOI: 10.1039/c2cp42304a
59
Free fructose is conformationally locked
Emilio J. Cocinero, Alberto Lesarri, Patricia Écija, Álvaro Cimas, Benjamin G. Davis, Francisco J. Basterretxea, José A. Fernández, Fernando Castaño
Journal of the American Chemical Society | DOI: 10.1021/ja312393m
58
Magic numbers in the solvation of the propofol dimer
Iker Leon, Judith Millan, Emilio J. Cocinero, Alberto Lesarri, José A. Fernandez
ChemPhysChem | DOI: 10.1002/cphc.201300205
57
Non-bonding interactions and internal dynamics in CH2F 2⋯H2CO: A rotational and model calculations study
Qian Gou, Gang Feng, Luca Evangelisti, Montserrat Vallejo-López, Alberto Lesarri, Emilio J. Cocinero, Walther Caminati
Physical Chemistry Chemical Physics | DOI: 10.1039/c3cp50306b
56
Rotational spectra of bicyclic decanes: The trans conformation of (-)-lupinine
Michaela K. Jahn, David Dewald, Montserrat Vallejo-López, Emilio J. Cocinero, Alberto Lesarri, Jens-Uwe Grabow
Journal of Physical Chemistry A | DOI: 10.1021/jp407671m
55
Rotational spectroscopy of antipyretics: Conformation, structure, and internal dynamics of phenazone
Patricia Ecija, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández, Walther Caminati, Fernando Castaño
Journal of Chemical Physics | DOI: 10.1063/1.4794693
54
Shaping Micelles: The Interplay Between Hydrogen Bonds and Dispersive Interactions
Iker Leon, Judith Millan, Emilio J. Cocinero, Alberto Lesarri, José A. Fernandez
Angewandte Chemie-International Edition | DOI: 10.1002/anie.201303245
53
Six Pyranoside Forms of Free 2-Deoxy-D-ribose
I. Haykal, L. Margulès, T. R. Huet, R. A. Motyienko, P. Écija, E. J. Cocinero, F. Basterretxea, J. A. Fernández, F. Castaño, A. Lesarri
Angewandte Chemie-International Edition | DOI: 10.1088/0004-637X/777/2/120
52
The CM-, MM-, and sub-MM-wave spectrum of allyl isocyanide and radioastronomical observations in orion kl and the sgrb2 line surveys
I. Haykal, L. Margulès, T. R. Huet, R. A. Motyienko, Patricia Ecija, Emilio J. Cocinero, Francisco Basterretxea, José A. Fernández, Fernando Castaño
Astrophysical Journal | DOI: 10.1088/0004-637X/777/2/120
51
The Distorted Tropane of Scopoline
atricia Ecija, Emilio J. Cocinero, Alberto Lesarri, Francisco Basterretxea, José A. Fernández, Fernando Castaño
Chemphyschem | DOI: 10.1002/cphc.20130019
50
Propofol2-(H2O)(2-4)
Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández
Journal of Physical Chemistry A | DOI: 10.1021/jp401386y
49
Unraveling the Benzocaine-Receptor Interaction at Molecular Level Using Mass-Resolved Spectroscopy
Edurne Aguado, Iker León, Judith Millán, Emilio J. Cocinero, Sander Jaeqx, Anouk M. Rijs, Alberto Lesarri, José A. Fernández
Journal of Physical Chemistry B | DOI: 10.1021/jp4068944
2012
48
A combined spectroscopic and theoretical study of propofol·(H2O)3
Iker León, Emilio J. Cocinero, Judith Millán, Anouk M. Rijs, Imanol Usabiaga, Alberto Lesarri, Fernando Castaño and José A. Fernández
Journal of Chemical Physics | DOI: 10.1063/1.4743960
46
A Spectroscopic Approach to the Solvation of Anesthetics in Jets: Propofol(H2O)(n), n=4-6
Iker León, Emilio J. Cocinero, Alberto Lesarri, Fernando Castaño, José A. Fernández
Journal of Physical Chemistry A | DOI: 10.1021/jp0305795
45
A spectroscopic approach to the solvation of anesthetics in jets: Propofol(H2O)n, n = 4–6
Iker León, Emilio J. Cocinero, Alberto Lesarri, Fernando Castaño, José A. Fernández
Journal of Physical Chemistry A | DOI: 10.1021/jp305795
44
Exploring microsolvation of the anesthetic propofoL
Iker Leon, Emilio J. Cocinero, Judith Millán, Sander Jaeqx, Anouk M. Rijs, Alberto Lesarri, Fernando Castañoa, José A. Fernández
Physical Chemistry Chemical Physics | DOI: 10.1039/c2cp23583h
43
Mimicking anaesthetic-receptor interaction: a combined spectroscopic and computational study of propofol center dot center dot center dot phenol
Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, Fernando Castaño, José A. Fernández
Physical Chemistry Chemical Physics | DOI: 10.1039/c2cp40656j
42
Proton Tunneling in Heterodimers of Carboxylic Acids: A Rotational Study of the Benzoic Acid-Formic Acid Bimolecule
Luca Evangelisti, Patricia Écija, Emilio J. Cocinero, Fernando Castaño, Alberto Lesarri, Walther Caminati, Rolf Meyer
Journal of Physical Chemistry Letters | DOI: 10.1021/jz3018489
41
Ribose Found in the Gas Phase
Emilio J. Cocinero, Alberto Lesarri, Patricia Écija, Francisco Basterretxea, Jens-Uwe Grabow, José A. Fernández, Fernando Castaño
Angewandte Chemie-International Edition | DOI: 10.1002/anie.201107973
40
Ribose isolated in gas
Emilio J. Cocinero
TrAC Trends in Analytical Chemistry | DOI: 10.1016/j.trac.2012.02.003
39
Semiexperimental Equilibrium Structures for the Equatorial Conformers of N-Methylpiperidone and Tropinone by the Mixed Estimation Method
Jean Demaison, Norman C. Craig, Emilio J. Cocinero, Jens-Uwe Grabow, Alberto Lesarri, Heinz Dieter Rudolph
Journal of Physical Chemistry A | DOI: 10.1021/jp304178n
38
Single Hydration of the Peptide Bond: The Case of the Vince Lactam
Patricia Écija, Francisco J. Basterretxea, Alberto Lesarri, Judith Millán, Fernando Castaño, Emilio J. Cocinero
Journal of Physical Chemistry A | DOI: 10.1021/jp3072734
2011
37
Carbohydrate hydration: heavy water complexes of alpha and beta anomers of glucose, galactose, fucose and xylose
Nitzan Mayorkas, Svemir Rudić, Emilio J. Cocinero, Benjamin G. Davis, John P. Simons
Physical Chemistry Chemical Physics | DOI: 10.1039/c1cp22348h
36
Competing hydrogen bonding in methoxyphenols: The rotational spectrum of o-vanillin
Emilio J. Cocinero, Alberto Lesarri, Patricia Écija, Francisco Basterretxea, José A. Fernández, Fernando Castaño
Journal of Molecular Spectroscopy | DOI: 10.1016/j.jms.2011.02.009
34
Conformational behaviour, hydrogen bond competition and intramolecular dynamics in vanillin derivatives: acetovanillone and 6-hydroxy-3-methoxyacetophenone
Emilio J. Cocinero, Francisco J. Basterretxea, Patricia Écija, Alberto Lesarri, José A. Fernández, Fernando Castaño
Physical Chemistry Chemical Physics | DOI: 10.1039/c0cp02418j
33
Discriminating the structure of exo-2-aminonorbornane using nuclear quadrupole coupling interactions
Patricia Écija, Emilio J. Cocinero, Alberto Lesarri, Judith Millán, Francisco Basterretxea, José A. Fernández, Fernando Castaño
Journal of Chemical Physics | DOI: 10.1063/1.3583494
32
Exploring Carbohydrate-Peptide Interactions in the Gas Phase: Structure and Selectivity in Complexes of Pyranosides with N-Acetylphenylalanine Methylamide
Emilio J. Cocinero, Pierre Çarçabal, Timothy D. Vaden, Benjamin G. Davis John P. Simons
Journal of the American Chemical Society | DOI: 10.1021/ja109664k
31
Gas phase spectroscopy of hydrated carbohydrates: The anomeric effect laid bare
John P. Simons, Mayorkas, N, Emilio J. Cocinero, Rudic, S, Gerber, RB, Benjamin G. Davis
Abstracts of Papers of the American Chemical Society | DOI: 10.1039/?
30
Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations
Madeleine Pincu, Emilio J. Cocinero, Nitzan Mayorkas, Brina Brauer, Benjamin G. Davis, R. Benny Gerber, John P. Simons
Journal of Physical Chemistry A | DOI: 10.1021/jp112109p
29
N-Methyl Inversion and Structure of Six-Membered Heterocyclic Rings: Rotational Spectrum of 1-Methyl-4-piperidon
Luca Evangelisti, Alberto Lesarri, Michaela K. Jahn, Emilio J. Cocinero, Walther Caminati, Jens-Uwe Grabow
Journal of Physical Chemistry A | DOI: 10.1021/jp112425w
28
Sensing the anomeric effect in a solvent-free environment
Emilio J. Cocinero, Pierre Çarçabal, Timothy D. Vaden, John P. Simons & Benjamin G. Davis
Nature | DOI: 10.1038/nature09693
27
The Halogen Bond and Internal Dynamics in the Molecular Complex of CF3Cl and H2O
Luca Evangelisti, Gang Feng, Patricia Écija, Emilio J. Cocinero, Fernando Castaño, Walther Caminati
Angewandte Chemie-International Edition | DOI: 10.1002/anie.201102544
2010
26
Conformational equilibria in vanillin and ethylvanillin
Emilio J. Cocinero, Alberto Lesarr, Patricia Écija, Jens-Uwe Grabow, José A. Fernández, Fernando Castaño
Physical Chemistry Chemical Physics | DOI: 10.1039/c0cp00585a
25
N-Methyl stereochemistry in tropinone: the conformational flexibility of the tropane motif<
Emilio J. Cocinero, Alberto Lesarri, Patricia Écija, Jens-Uwe Grabow, José A. Fernández and Fernando Castaño
Physical Chemistry Chemical Physics | DOI: 10.1039/c000528b
24
The Conformational Landscape of Nicotinoids: Solving the Conformational Disparity of Anabasine
Alberto Lesarri, Emilio J. Cocinero, Luca Evangelisti, Richard D. Suenram, Walther Caminati, Jens-Uwe Grabow
Chemistry-a European Journal | DOI: 10.1002/chem.201000849
2009
23
Carbohydrate-aromatic interactions: A computational and IR spectroscopic investigation of the complex, methyl α-l-fucopyranoside · toluene, isolated in the gas phas
Zheng Su, Emilio J. Cocinero, E. Cristina Stanca-Kaposta, Benjamin G. Davis, John P. Simons
Chemical Physics Letters | DOI: 10.1016/j.cplett.2009.02.043
21
Hydration of Sugars in the gas phase: Regioselectivity and conformational choice in N-acetyl glucosamine and glucose
Emilio J. Cocinero Dr, E. Cristina Stanca-Kaposta, Mark Dethlefsen, Bo Liu Dr, David P. Gamblin, Benjamin G. Davis, John P. Simons
Chemistry - A European Journal | DOI: 10.1002/chem.200901830
22
Conformational change and selectivity in explicitly hydrated carbohydrates
John P. Simons, Benjamin G. Davis, Emilio J. Cocinero, David P. Gamblin, E.Cristina Stanca-Kaposta
Tetrahedron Asymmetry | DOI: 10.1016/j.tetasy.2009.02.032
20
Molecular recognition in the gas phase: benzocaine-phenol as a model of anaesthetic-receptor interaction
Edurne Aguado, Iker León, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández and Fernando Castaño
Physical Chemistry Chemical Physics | DOI: 10.1039/b915325j
19
Peptide secondary structures in the gas phase: consensus motif of N-linked glycoproteins
Emilio J. Cocinero, E. Cristina Stanca-Kaposta, David P. Gamblin, Benjamin G. Davis and John P. Simons
Journal of the American Chemical Society | DOI: 10.1021/ja808687j
18
The building blocks of cellulose: the intrinsic conformational structures of cellobiose, its epimer, lactose and their singly hydrated complexes
Emilio J. Cocinero, David P. Gamblin, Benjamin G. Davis, John P. Simons
Journal of the American Chemical Society | DOI: 10.1021/ja903322w
17
The intrinsic conformation of a Lewis antigen: the Lewis × trisaccharide
Zheng Su, Beatrice Wagner, Emilio J. Cocinero, Beat Ernst, John P. Simons
Chemical Physics Letters | DOI: 10.1016/j.cplett.2009.07.006
2008
16
Conformational choice and selectivity in singly and multiply hydrated monosaccharides in the gas phase
Emilio J. Cocinero, E. Cristina Stanca-Kaposta, Eoin M. Scanlan, David P. Gamblin, Benjamin G. Davis, John P. Simons
Chemistry - A European Journal | DOI: 10.1002/chem.200800474
15
Probing the glycosidic linkage: secondary structures in the gas phase
John P. Simons, E. Cristina Stanca-Kaposta, Emilio J. Cocinero, B. Liu, Benjamin G. Davis, David P. Gamblin and Romano T. Kroemer
Physica Scripta | DOI: 10.1088/0031-8949/78/05/058124
14
Solvent interactions and conformational choice in a core N-glycan segment: Gas phase conformation of the central, branching trimannose unit and its singly hydrated complex
E. Cristina Stanca-Kaposta, David P. Gamblin, Emilio J. Cocinero, Jann Frey, Romano T. Kroemer, Antony J. Fairbanks, Benjamin G. Davis and John P. Simons
Journal of the American Chemical Society | DOI: 10.1021/ja801892h
2007
2006
12
The shape of neutral sarcosine in gas phase
Emilio J. Cocinero, Pablo Villanueva, Alberto Lesarri, Maria Eugenia Sanz, Susana Blanco, Santiago Mata, Juan C. López, José L. Alonso
Chemical Physics Letters | DOI: 10.1016/j.cplett.2006.12.067
11
Conformations of α-aminobutyric acid in the gas phase
Emilio J. Cocinero, Alberto Lesarri, Maria Eugenia Sanz, Juan C. López, José L. Alonso
ChemPhysChem | DOI: 10.1002/cphc.200600091
10
The glycine-water complex
José L. Alonso, Emilio J. Cocinero, Alberto Lesarri, Maria Eugenia Sanz, Juan C. López
Angewandte Chemie - International Edition | DOI: 10.1002/anie.200600342x
9
The pure rotational spectrum of TeSe: Rotational parameters, Born-Oppenheimer breakdown corrections, and hyperfine constants
Deike Banser, Jens-Uwe Grabow, Emilio J. Cocinero, Alberto Lesarri, José L. Alonso
Journal of Molecular Structure | DOI: 10.1016/j.molstruc.2006.02.041
2005
8
Coded amino acids in gas phase: The shape of isoleucine
Alberto Lesarri, Raquel Sanchez, Emilio J. Cocinero, Juan C. López, José L. Alonso
Journal of the American Chemical Society | DOI: 10.1021/ja0528073
7
Gas-phase structure of N,N-dimethylglycine
Alberto Lesarri, Raquel Sanchez, Emilio J. Cocinero, Juan C. López, José L. Alonso
Chemphyschem | DOI: 10.1002/cphc.200500103
6
Shape of 4(S)- and 4(R)-hydroxyproline in gas phase
Alberto Lesarri, Raquel Sanchez, Emilio J. Cocinero, Juan C. López, José L. Alonso
Journal of the American Chemical Society | DOI: https://doi.org/10.1021/ja045955
5
The internuclear potential, electronic structure, and chemical bond of tellurium selenide
Deike Banser, Melanie Schnell, Jens-Uwe Grabow, Emilio J. Cocinero, Alberto Lesarri, José L. Alonso
Chemical Physics Letters | DOI: 10.1002/anie.2005016583
4
Weak hydrogen bonds C-H center dot center dot center dot S and C-H center dot center dot center dot F-C in the thiirane-trifluoromethane dimer
Emilio J. Cocinero Sanchez, Raquel Sánchez, Susana Blanco, Alberto Lesarri, Juan C. López , José L. Alonso
Chemical Physics Letters | DOI: 10.1016/j.ciplett.2004.11.073
3
Weak hydrogen bonds C-H⋯S and C-H⋯F-C in the thiirane-trifluoromethane dimer
Emilio J. Cocinero, Raquel Sánchez, Susana Blanco, Alberto Lesarri, Juan C. López, José L. Alonso
Chemical Physics Letters | DOI: 10.1016/j.cplett.2004.11.073
2004
2002