• ALL PUBLICATIONS
  • FEATURED
  • MICROWAVE
  • LASER
2018

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

hemical 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: 10.1002/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 (Weinheim an der Bergstrasse, Germany) | DOI: 10.1002/chem.201601201


87

The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations

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, Iker León, J. Contreras-García, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández, Judith 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/c5nj02106e


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 CH2ClF-H2CO, 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 CaminatiW

Chemistry – A European Journal | DOI: 10.1002/chem.201303724


75

Interactions between alkanes and aromatic molecules: a rotational study of pyridine-methane

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 center dot center dot center dot N and C-H center dot center dot center dot O Hydrogen Bonds Control Hydration of Pivotal Tropane Alkaloids: Tropinone center dot center dot center dot 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 Cluster

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 Leon, Judith Millan, Emilio J. Cocinero, Alberto Lesarri, José A. Fernandez

Angewandte Chemie-International Edition | DOI: 10.1002/anie.201405652


65

Weak C-H center dot center dot center dot N and C-H center dot center dot center dot 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 blocks

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. Simons

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

Isabel Peña, Emilio J. Cocinero, Carlos Cabezas, Alberto Lesarri, Santiago Mata, Patricia Écija, Adam M. Daly, Álvaro Cimas, Celina Bermúdez, Francisco J. Basterretxea,
Susana Blanco, José A. Fernández, Juan C. López, Fernando Castaño, José L. Alonso

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 Castano

Astrophysical Journal | DOI: 10.1088/0004-637X/777/2/120


51

The Distorted Tropane of Scopoline

Patricia Ecija, Emilio J. Cocinero, Alberto Lesarri, Francisco Basterretxea, José A. Fernández, Fernando Castano

Chemphyschem | DOI: 10.1002/cphc.20130019


50

Transition from Planar to Nonplanar Hydrogen Bond Networks in the Solvation of Aromatic Dimers: Propofol(2)-(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 center dot (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


47

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, José A. Fernández

The Journal of chemical physics | DOI:


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/jp0305795u


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:


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


35

Computaional studies of saccharide hydration: Spectroscopy, structure and dynamics

PMadeleine Pincu, HB Xie, J Lin, Brina Brauer, John P. Simons; I Bar, Emilio J. Cocinero, Nitzan Mayorkas, Buch, V, R. Benny Gerber

Abstracts of Papers of the American Chemical Society


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


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-piperidone

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 Castañ.

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 phase

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


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


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


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-Kaposta1, 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-Kaposta1, Emilio J. Cocinero, B Liu1, 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

13

The shape of leucine in the gas phase

Emilio J. Cocinero, Alberto Lesarri, Jens-Uwe Grabow, Juan C. López, José L. AlonsoL

ChemPhysChem | DOI: 10.1002/cphc.200600730

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, R 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/ja045955m


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

2

The shape of neutral valine

Alberto Lesarri, Emilio J. Cocinero, Juan C. López , José L. Alonso

Angewandte Chemie-International Edition | DOI: 10.1002/anie.200352543

2002

1

The structure of neutral proline

Alberto Lesarri, Santiago Mata, Emilio J. Cocinero Blanco, Susana Blanco, Juan C. López, José L. Alonso

Angewandte Chemie-International Edition | DOI: 10.1039/c6cp00560h7.02.011

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


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

Effects of Chlorination on the Tautomeric Equilibrium of 2-Hydroxypyridine: Experiment and Theoryl

Camilla Calabrese, Assimo Maris, Iciar Uriarte, Emilio J. Cocinero, Sonia Melandri

Chemistry – A European Journal | DOI: 10.1002/chem.201700124


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


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


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


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 (Weinheim an der Bergstrasse, Germany) | DOI: 10.1002/chem.201601201


87

The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations

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, Iker León, J. Contreras-García, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández, Judith Millán

Journal of Chemical Theory and Computation | DOI: 10.1021/acs.jctc.5b00330


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


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/c5nj02106e


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


79

Competition between weak hydrogen bonds: C-H⋯Cl is preferred to C-H⋯F in CH2ClF-H2CO, 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 CaminatiW

Chemistry – A European Journal | DOI: 10.1002/chem.201303724


75

Interactions between alkanes and aromatic molecules: a rotational study of pyridine-methane

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


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


65

Weak C-H center dot center dot center dot N and C-H center dot center dot center dot 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


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


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


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


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


53

Six Pyranoside Forms of Free 2-Deoxy-D-ribose

Isabel Peña, Emilio J. Cocinero, Carlos Cabezas, Alberto Lesarri, Santiago Mata, Patricia Écija, Adam M. Daly, Álvaro Cimas, Celina Bermúdez, Francisco J. Basterretxea,
Susana Blanco, José A. Fernández, Juan C. López, Fernando Castaño, José L. Alonso

Angewandte Chemie-International Edition | DOI: 10.1088/0004-637X/777/2/120


51

The Distorted Tropane of Scopoline

Patricia Ecija, Emilio J. Cocinero, Alberto Lesarri, Francisco Basterretxea, José A. Fernández, Fernando Castano

Chemphyschem | DOI: 10.1002/cphc.20130019


50

Transition from Planar to Nonplanar Hydrogen Bond Networks in the Solvation of Aromatic Dimers: Propofol(2)-(H2O)(2-4)

Iker León, Judith Millán, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández

Journal of Physical Chemistry a | DOI: 10.1021/jp401386y


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


40

Ribose isolated in gas

Emilio J. Cocinero

Trac-Trends in Analytical Chemistry | DOI:


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


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


29

N-Methyl Inversion and Structure of Six-Membered Heterocyclic Rings: Rotational Spectrum of 1-Methyl-4-piperidone

Luca Evangelisti, Alberto Lesarri, Michaela K. Jahn, Emilio J. Cocinero, Walther Caminati, Jens-Uwe Grabow

Journal of Physical Chemistry A | DOI: 10.1021/jp112425w


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


26

Conformational equilibria in vanillin and ethylvanillin

Emilio J. Cocinero, Alberto Lesarr, Patricia Écija, Jens-Uwe Grabow, José A. Fernández, Fernando Castañ.

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


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


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, R 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/ja045955m


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


2

The shape of neutral valine

Alberto Lesarri, Emilio J. Cocinero, Juan C. López , José L. Alonso

Angewandte Chemie-International Edition | DOI: 10.1002/anie.200352543


1

The structure of neutral proline

Alberto Lesarri, Santiago Mata, Emilio J. Cocinero Blanco, Susana Blanco, Juan C. López, José L. Alonso

Angewandte Chemie-International Edition | DOI: 10.1039/c6cp00560h7.02.011


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


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


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


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


86

Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI Study

J. González, I. Baños, Iker León, J. Contreras-García, Emilio J. Cocinero, Alberto Lesarri, José A. Fernández, Judith Millán

Journal of Chemical Theory and Computation | DOI: 10.1021/acs.jctc.5b00330


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


66

Water Encapsulation by Nanomicelles

Iker Leon, Judith Millan, Emilio J. Cocinero, Alberto Lesarri, José A. Fernandez

Angewandte Chemie-International Edition | DOI: 10.1002/anie.201405652


64

‘Naked’ and hydrated conformers of the conserved core pentasaccharide of N-linked glycoproteins and its building blocks

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


62

Binding energies of micro-hydrated carbohydrates: Measurements and interpretation

Pierre Çarçabal, Emilio J. Cocinero and John P. Simons

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


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

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


50

Transition from Planar to Nonplanar Hydrogen Bond Networks in the Solvation of Aromatic Dimers: Propofol(2)-(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


47

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, José A. Fernández

The Journal of chemical physics | DOI:


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/jp0305795u


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


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


35

Computaional studies of saccharide hydration: Spectroscopy, structure and dynamics

PMadeleine Pincu, HB Xie, J Lin, Brina Brauer, John P. Simons; I Bar, Emilio J. Cocinero, Nitzan Mayorkas, Buch, V, R. Benny Gerber

Abstracts of Papers of the American Chemical Society


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


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


23

Carbohydrate-aromatic interactions: A computational and IR spectroscopic investigation of the complex, methyl α-l-fucopyranoside · toluene, isolated in the gas phase

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


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


15

Probing the glycosidic linkage: secondary structures in the gas phase

John P Simons, E. Cristina Stanca-Kaposta1, Emilio J. Cocinero, B Liu1, 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