O. Mó

发表

Complexes between lithium cation and diphenylalkanes in the gas phase: the pincer effect.

M. Yáñez, D. Kuck, J. Gal, 2006, Chemistry.

Bonding and Bonding Perturbation in Ion‐molecule Interactions in the Gas Phase

M. Yáñez, O. Mó, I. Corral, 2004 .

Cu+ binding energies. Dramatic failure of the G2 method vs. good performance of the B3LYP approach

M. Alcamí, M. Yáñez, O. Mó, 2000 .

A theoretical study of the interaction between Ni+ and small oxygen- and nitrogen-containing bases

M. Alcamí, M. Yáñez, J. Tortajada, 2002 .

Thermochemical properties of two benzimidazole derivatives: 2-Phenyl- and 2-benzylbenzimidazole

M. Yáñez, J. Elguero, M. R. D. Silva, 2005 .

Experimental thermochemical study of two 2-alkylbenzimidazole isomers (alkyl=propyl and isopropyl)

M. Yáñez, J. Elguero, M. R. D. Silva, 2004 .

Substituent and ring effects on enthalpies of formation: 2-methyl- and 2-ethylbenzimidazoles versus benzene- and imidazole-derivatives

M. Yáñez, J. Elguero, J. Dávalos, 2004 .

Revealing unexpected mechanisms for nucleophilic attack on S-S and Se-Se bridges.

R. J. Boyd, M. Yáñez, O. Mó, 2013, Chemistry.

Triaziridine and tetrazetidine vs. cyclic water trimer and tetramer: A computational approach to the relationship between molecular and supramolecular conformational analysis

M. Alcamí, M. Yáñez, J. Elguero, 2002 .

The beryllium bond

M. Yáñez, J. Elguero, I. Alkorta, 2019, Computational Chemistry.

Boron-Boron One-Electron Sigma Bonds versus B-X-B Bridged Structures.

M. Yáñez, O. Mó, M. M. Montero-Campillo, 2016, Chemistry.

The Thiocarbonyl Group

J. Abboud, M. Yáñez, R. Notario, 2009 .

High-level ab initio calculations on the 1,2-dithioglyoxal/1,2-dithiete isomerism

M. Yáñez, L. González, O. Mó, 1996 .

Cooperative effects in water trimers. The performance of density functional approaches

M. Yáñez, J. Elguero, L. González, 1996 .

Very strong hydrogen bonds in neutral molecules: The phosphinic acid dimers

M. Yáñez, J. Elguero, L. González, 1998 .

Photochemical Behavior of Beryllium Complexes with Subporphyrazines and Subphthalocyanines.

M. Yáñez, A. Lamsabhi, O. Mó, 2016, The journal of physical chemistry. A.

UV/Vis spectra of subporphyrazines and subphthalocyanines with aluminum and gallium: a time-dependent DFT study.

M. Yáñez, A. Lamsabhi, O. Mó, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

The mills-nixon effect: Fallacies, facts and chemical relevance

M. Yáñez, Z. Maksić, M. Eckert-Maksić, 1999 .

Mutual Influence of Pnicogen Bonds and Beryllium Bonds: Energies and Structures in the Spotlight.

M. Yáñez, J. Elguero, I. Alkorta, 2020, The journal of physical chemistry. A.

Changing weak halogen bonds into strong ones through cooperativity with beryllium bonds.

R. J. Boyd, M. Yáñez, O. Mó, 2014, The journal of physical chemistry. A.

Modeling the interactions between peptide functions and Sr2+: formamide-Sr2+ reactions in the gas phase.

M. Yáñez, J. Salpin, O. Mó, 2011, Physical chemistry chemical physics : PCCP.

Microsolvation of morpholine, a bidentate base – the importance of cooperativity

M. Yáñez, A. Lamsabhi, O. Mó, 2012 .

Performance of density functional theory methods for the treatment of metal-ligand dications

M. Alcamí, M. Yáñez, O. Mó, 1999 .

High level ab initio and density functional theory studies on methanol–water dimers and cyclic methanol(water)2 trimer

M. Yáñez, L. González, O. Mó, 1998 .

Thermochemistry of the reactions of PH+2 (1A1) and PH+2 (3B1) with CO. A G2 molecular orbital study

M. Yáñez, O. Mó, A. Luna, 1994 .

DENSITY FUNCTIONAL THEORY CALCULATIONS ON HYDROGEN-BONDED TROPOLONE-(H2O)2CLUSTERS

Otilia Mó, Manuel Yáñez, M. Yáñez, 1998 .

Modeling intrinsic basicities and acidities

M. Alcamí, M. Yáñez, O. Mó, 2002 .

Binding energies of metal monocations to Β-lactones and Β-lactams. A theoretical study of cyclization effects

M. Yáñez, O. Mó, M. C. Bordejé, 1996 .

Non-resonance-assisted hydrogen bonding in hydroxymethylene and aminomethylene cyclobutanones and cyclobutenones and their nitrogen counterparts.

M. Yáñez, J. Elguero, O. Mó, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Why Is the Spontaneous Deprotonation of [Cu(uracil)2](2+) Complexes Accompanied by Enolization of the System?

M. Yáñez, A. Lamsabhi, O. Mó, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

New insights into factors influencing B-N bonding in X:BH(3-n)F(n) and X:BH(3-n)Cl(n) for X=N2, HCN, LiCN, H2CNH, NF3, NH3 and n=0-3: the importance of deformation.

M. Yáñez, J. Elguero, I. Alkorta, 2010, Chemistry.

Strong interactions between copper halides and unsaturated systems: new metallocycles? Or the importance of deformation.

M. Yáñez, J. Elguero, I. Alkorta, 2012, Physical chemistry chemical physics : PCCP.

Basicity of lactones and cyclic ketones towards I2 and ICl. An experimental and theoretical study

J. Abboud, M. Yáñez, A. Lamsabhi, 2003 .

Are cyclopentadienylberyllium, magnesium and calcium hydrides carbon or metal acids in the gas phase?

M. Yáñez, A. Lamsabhi, O. Mó, 2010, Dalton transactions.

The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes.

M. Yáñez, A. Lamsabhi, O. Mó, 2008, Physical chemistry chemical physics : PCCP.

Structures, Bonding, and One-Bond B-N and B-H Spin-Spin Coupling Constants for a Series of Neutral and Anionic Five-Membered Rings Containing BN Bonds.

M. Yáñez, I. Alkorta, O. Mó, 2008, Journal of chemical theory and computation.

Why are selenouracils as basic as but stronger acids than uracil in the gas phase?

M. Yáñez, O. Mó, Cristina Trujillo, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Accelerating charge transfer in a triphenylamine-subphthalocyanine donor-acceptor system.

M. Yáñez, D. Guldi, T. Torres, 2008, Chemical Communications.

Acidity Trends in α,β-Unsaturated Alkanes, Silanes, Germanes, and Stannanes

M. Yáñez, J. Gal, P. Maria, 2001 .

Enthalpies of Adduct Formation between Boron Trifluoride and Selected Organic Bases in Solution: Toward an Accurate Theoretical Entry to Lewis Basicity

M. Yáñez, J. Gal, P. Maria, 2021, Molecules.

Lithium-cation/pi complexes of aromatic systems. The effect of increasing the number of fused rings.

J. Abboud, M. Yáñez, J. Gal, 2003, Journal of the American Chemical Society.

4-NITROPYRAZOLE : A NITROGEN OR AN OXYGEN BASE IN THE GAS PHASE?

J. Abboud, M. Yáñez, J. Elguero, 1999 .

Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?

M. Yáñez, O. Mó, Ana Martín-Sómer, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Stabilization of the zwitterionic forms of three-membered rings by cationization in the gas phase

M. Alcamí, M. Yáñez, O. Mó, 1998 .

Cooperative effects in the cyclic trimer of methanol. An ab initio molecular orbital study

M. Yáñez, J. Elguero, O. Mó, 1994 .

Gas-phase reactions of C+(2P) and Si+(2P) with oxygen bases. A G2 ab initio molecular orbital study

M. Yáñez, O. Mó, A. Luna, 1994 .

Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide—water dimers. An ab initio molecular orbital study

M. Yáñez, J. Elguero, O. Mó, 1994 .

A G1 ab initio MO study of the distonic ions H2COSi+ and their isomers

M. Yáñez, O. Mó, A. Luna, 1992 .

Cyano substituent effects on enol and enethiol acidity and basicity: The protonation and deprotonati

M. Yáñez, J. Gal, P. Maria, 2007 .

GIAO AB INITIO CALCULATIONS OF NUCLEAR SHIELDINGS OF MONOSUBSTITUTED BENZENES AND N-SUBSTITUTED PYRAZOLES

M. Yáñez, J. Elguero, O. Mó, 1998 .

Mechanochemical and silica gel-mediated formation of highly electron-poor 1-cyanocarbonylferrocene.

O. Mó, I. Cuadrado, M. M. Montero-Campillo, 2013, Chemical communications.

Structure and stability of [C2H4N]+ singlet-state cations: Comparison between DFT and high-level ab initio calculations

M. Yáñez, O. Mó, I. Corral, 2003 .

A MO analysis of the aromaticity of some nitrogen heterocyclic compounds

M. Yáñez, J. Elguero, O. Mó, 1989 .

Isomerization and dissociation processes of protonated benzene and protonated fulvene in the gas phase

M. Yáñez, O. Mó, G. Bouchoux, 1999 .

The Thiocarbonyl Group

J. Abboud, M. Yáñez, R. Notario, 2009 .

Substituent Effects on Enthalpies of Formation: Benzene Derivatives

M. Yáñez, J. Elguero, M. R. D. Silva, 2003 .

Unimolecular reactivity of the [urea-Sr]2+ complex, a metastable dication in the gas phase: an experimental and theoretical perspective.

M. Yáñez, J. Tortajada, J. Salpin, 2013, The journal of physical chemistry. B.

Conformational analysis, NMR properties and nitrogen inversion of N-substituted 1,3-oxazines

M. Yáñez, O. Mó, A. Matamala, 2008 .

On the origin of the enhanced acidity of chalcocyclopentadienes (cyclopentadiene chalcogenols) in the gas phase.

M. Yáñez, A. Lamsabhi, O. Mó, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Stability trends and tautomerization of chalcocyclopentadienes. The role of aromaticity

M. Yáñez, A. Lamsabhi, O. Mó, 2011 .

Competition between X···H···Y Intramolecular Hydrogen Bonds and X····Y (X = O, S, and Y = Se, Te) Chalcogen-Chalcogen Interactions

M. Yáñez, O. Mó, Pablo Sanz, 2002 .

On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character

M. Yáñez, J. Elguero, I. Alkorta, 2022, Molecular Physics.

Counterpoise estimates of the BSSE in the evaluation of protonation energies

M. Yáñez, O. Mó, J. D. Paz, 1988 .

Nonadiabatic ionic–covalent transitions. Exponential‐linear model for the charge exchange and neutralization reactions Na+H ⇄ Na++H−

O. Mó, A. Riera, L. Méndez, 1986 .

Enhanced Li+ binding energies in alkylbenzene derivatives: the scorpion effect.

M. Yáñez, J. Gal, P. Maria, 2003, Chemistry.

Combined Experimental and Theoretical Survey of the Gas-Phase Reactions of Serine-Ca2+ Adducts.

M. Yáñez, A. Lamsabhi, J. Salpin, 2019, The journal of physical chemistry. A.

An ab initio molecular orbital study of the structure, energetics and bond activation of Al+ complexes

M. Alcamí, M. Yáñez, O. Mó, 1991 .

Complexes between cyclopentene and cyclopentyne derivatives with HCu and FCu. The importance of cyclization effects

M. Yáñez, A. Lamsabhi, O. Mó, 2018 .

Attacking boron nucleophiles: NMR properties of five-membered diazaborole rings.

M. Yáñez, J. Elguero, I. Alkorta, 2007, The journal of physical chemistry. A.

Stable doubly charged positive molecular ions formed by direct attachment of alpha particles to HCN and HNC.

F. Martín, M. Yáñez, Z. Maksić, 2004, Physical review letters.

Cooperativity and proton transfer in hydrogen-bonded triads.

M. Yáñez, J. Elguero, I. Alkorta, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Exploring the potential energy surfaces of the reactions of O+(4S) and O+(2D) with ammonia

M. Yáñez, O. Mó, A. I. González, 1998 .

Structure and stability of [H2, Cl, O]+ triplet state cations A G2 ab initio molecular orbital study

M. Yáñez, O. Mó, M. Manuel, 1997 .

Thermochemistry of the reactions of F+ (3P) and F+ (1D) with hydrogen sulphide a molecular orbital study

M. Yáñez, O. Mó, M. Manuel, 1997 .

High‐level ab initio calculations on CH+2(2A1) + PO(2II) reactions

M. Yáñez, O. Mó, A. Luna, 1996 .

Weak Interactions Get Strong: Synergy Between Tetrel and Alkaline-Earth Bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2019, The journal of physical chemistry. A.

The Role of Chalcogen–Chalcogen Interactions in the Intrinsic Basicity and Acidity of -Chalcogenovinyl(thio)aldehydes HC(X)CHCHCYH (X=O, S; Y=Se, Te)

M. Yáñez, O. Mó, Pablo Sanz, 2002 .

Lewis basicity of alkyl carbonates and other esters. The Gutmann Donor Number (DN), a flawed indicator? Boron trifluoride adduct-formation enthalpy, experimentally or computationally determined, as a reliable alternative

M. Yáñez, J. Gal, P. Maria, 2022, Journal of Molecular Liquids.

Gas-phase chemistry of ethynylamine, -phosphine and -arsine. Structure and stability of their Cu+ and Ni+ complexes.

M. Alcamí, M. Yáñez, Luis Galiano, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Optimization of extended basis sets and assessment of different theoretical schemes for Pb containing compounds

M. Alcamí, M. Yáñez, J. Tortajada, 2004 .

Infrared spectra of charge-solvated versus salt-bridge conformations of glycine-, serine-, and cysteine-Ca2+ complexes

M. Yáñez, A. Lamsabhi, O. Mó, 2012 .

Association of Cu2+ with uracil and its thio derivatives: a theoretical study.

M. Alcamí, M. Yáñez, J. Tortajada, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Gas-phase reactivity of uracil, 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil towards the Cu+ cation: a DFT study.

M. Alcamí, M. Yáñez, A. Lamsabhi, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

Acidity Trends in α,β‐Unsaturated Sulfur, Selenium, and Tellurium Derivatives: Comparison with C‐, Si‐, Ge‐, Sn‐, N‐, P‐, As‐, and Sb‐Containing Analogues

M. Yáñez, J. Gal, P. Maria, 2005 .

Theoretical study of the structure of azetidine

M. Yáñez, J. Catalán, O. Mó, 1978 .

Calculations on the inversion of anhydrous and hydrated aziridine

M. Yáñez, J. Catalán, O. Mó, 1977 .

A Theoretical Survey of the UV-Visible Spectra of Axially and Peripherally Substituted Boron Subphthalocyanines

M. Yáñez, A. Lamsabhi, O. Mó, 2022, Comput..

Modeling intrinsic basicities and acidities

M. Alcamí, M. Yáñez, O. Mó, 2002 .

High-Level ab Initio Calculations on the Intramolecular Hydrogen Bond in Thiomalonaldehyde

M. Yáñez, L. González, O. Mó, 1997 .

A theoretical study of the structure, charge distribution and gas-phase basicity of azaindoles

M. Yáñez, J. Catalán, P. Pérez, 1983 .

Thermochemistry, bonding, and reactivity of Ni+ and Ni2+ in the gas phase.

M. Yáñez, J. Tortajada, J. Salpin, 2007, Mass spectrometry reviews.

Cu+ association to some Ph–X (X = OH, NH2, CHO, COOH, CF3) phenyl derivatives.: A comparison with Li+ complexes

M. Yáñez, O. Mó, I. Corral, 2006 .

Li+ vs Cu+ Association to Toluene, Phenylsilane and Phenylgermane. Conventional vs Non-Conventional π-Complexes

M. Yáñez, O. Mó, I. Corral, 2004 .

Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Brønsted acids.

M. Yáñez, O. Mó, J. Guillemin, 2015, Dalton transactions.

Formation of unexpected silicon- and disiloxane-bridged multiferrocenyl derivatives bearing Si-O-CH[double bond, length as m-dash]CH2 and Si-(CH2)2C(CH3)3 substituents via cleavage of tetrahydrofuran and trapping of its ring fragments.

O. Mó, I. Cuadrado, M. M. Montero-Campillo, 2017, Dalton transactions.

Phthalocyanine analogues. Part 1. Synthesis, spectroscopy, and theoretical study of 8,18-dihydrodibenzo[b,l]-5,7,8,10,15,17,18,20-octa-azaporphyrin and MNDO calculations on its related Hückel heteroannulene

M. Yáñez, T. Torres, F. Fernández‐Lázaro, 1989 .

Ferrocene and Silicon-Containing Oxathiacrown Macrocycles and Linear Oligo-Oxathioethers Obtained via Thiol–Ene Chemistry of a Redox-Active Bifunctional Vinyldisiloxane

O. Mó, I. Cuadrado, M. M. Montero-Campillo, 2015 .

Density functional theory study of the hydrogen bond interaction between lactones, lactams, and methanol.

J. Abboud, M. Yáñez, O. Mó, 2005, The journal of physical chemistry. A.

Gas-phase reactivity of lactones: structure and stability of their Cu+ complexes

M. Yáñez, O. Mó, M. Esseffar, 2003 .

Assisted intramolecular proton transfer in (uracil)2Ca2+ complexes

M. Yáñez, A. Lamsabhi, O. Mó, 2011 .

Modelling Intrinsic Basicities: The Use of the Electrostatic Potentials and the Atoms-in-Molecules Theory

M. Alcamí, M. Yáñez, O. Mó, 1996 .

Protonation of azines: An ab initio molecular orbital study

M. Yáñez, O. Mó, J. D. Paz, 1987 .

A theoretical study of the structure, charge distribution and gas-phase basicity of 1-H-indazole and its N-methyl derivatives

M. Yáñez, J. Catalán, P. Pérez, 1983 .

Ab initio study of the effect of N-substituents on properties of pyrazoles

M. Yáñez, J. Elguero, A. Llamas-Saiz, 1995 .

Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study

M. Yáñez, J. Elguero, I. Alkorta, 2013 .

Ga(+) Basicity and Affinity Scales Based on High-Level Ab Initio Calculations.

M. Yáñez, O. Mó, Oriana Brea, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Stabilization of nitrogen-containing three-membered rings by proton and lithium ion association in the gas phase

M. Alcamí, M. Yáñez, O. Mó, 1993 .

Protonation of three-membered ring heterocycles: an ab initio molecular orbital study

M. Yáñez, O. Mó, J. D. Paz, 1987 .

Bonding in tropolone, 2-aminotropone, and aminotroponimine: no evidence of resonance-assisted hydrogen-bond effects.

M. Yáñez, J. Elguero, O. Mó, 2008, Chemistry.

Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds?

J. Elguero, I. Alkorta, O. Mó, 2004 .

Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors

A. Kaifer, O. Mó, Alberto F. Garrido-Castro, 2016 .

Experimental and theoretical study of lithium(1+) affinities of methyldiazoles

M. Alcamí, R. Taft, M. Yáñez, 1990 .

Unusual substituent effects on the bonding of iminoboranes.

M. Yáñez, J. Elguero, I. Alkorta, 2007, Physical chemistry chemical physics : PCCP.

On the Bonding of Selenocyanates and Isoselenocyanates and Their Protonated Derivatives.

M. Yáñez, B. Silvi, O. Mó, 2008, Journal of chemical theory and computation.

The gas-phase acidity of HCP, CH3CP, HCAs, and CH3CAs: an unexpected enhanced acidity of the methyl group.

M. Yáñez, J. Gal, P. Maria, 2002, Chemistry.

Beryllium-based fluorenes as efficient anion sponges.

M. Yáñez, J. Elguero, I. Alkorta, 2017, Physical chemistry chemical physics : PCCP.

Are beryllium-containing biphenyl derivatives efficient anion sponges?

M. Yáñez, J. Elguero, I. Alkorta, 2017, Journal of Molecular Modeling.

On the structures, lifetimes, and infrared spectra of alkylmercury hydrides.

M. Yáñez, A. Lamsabhi, O. Mó, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y− Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br)

M. Yáñez, J. Elguero, Marta Marín‐Luna, 2015, Molecules.

Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges.

M. Yáñez, J. Elguero, I. Alkorta, 2016, Chemistry.

Modeling Interactions between an Amino Acid and a Metal Dication: Cysteine-Calcium(II) Reactions in the Gas Phase.

M. Yáñez, A. Lamsabhi, J. Salpin, 2013, ChemPlusChem.

On the stability of [(uracil)2-Cu]2+ complexes in the gas phase. Different pathways for the formation of [(uracil-H)(uracil)-Cu]+ monocations.

M. Yáñez, A. Lamsabhi, O. Mó, 2013, Organic & biomolecular chemistry.

Computational study on the kinetics of the reaction between Ca2+ and urea

M. Yáñez, J. Salpin, O. Mó, 2008 .

Gas-phase reactions between thiourea and Ca2+: new evidence for the formation of [Ca(NH3)]2+ and other doubly charged species.

M. Yáñez, J. Tortajada, J. Salpin, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

An experimental and theoretical investigation of gas-phase reactions of Ca2+ with glycine.

L. Radom, M. Yáñez, J. Tortajada, 2006, Chemistry.

On the existence and lifetimes of Cu2+ complexes with water, ammonia, and hydrogen cyanide.

F. Martín, M. Yáñez, O. Mó, 2005, The Journal of chemical physics.

Interaction of Ca2+ with uracil and its thio derivatives in the gas phase.

M. Yáñez, A. Lamsabhi, J. Salpin, 2008, Organic & biomolecular chemistry.

Behavior of carboxylic acids upon complexation with beryllium compounds.

M. Yáñez, O. Mó, M. M. Montero-Campillo, 2014, The journal of physical chemistry. A.

1,8-Chalcogen-bridged naphthalenes. Strong carbon bases in the gas phase

M. Yáñez, O. Mó, Pablo Sanz, 2002 .

Intervalence charge transfer across noncovalent interactions on vinyl silyl bridged biferrocenyl compounds

O. Mó, I. Cuadrado, M. M. Montero-Campillo, 2015 .

19F-19F spin-spin coupling constant surfaces for (HF)2 clusters: the orientation and distance dependence of the sign and magnitude of J(F-F).

M. Yáñez, J. Elguero, I. Alkorta, 2004, The Journal of chemical physics.

The geometry of pyrazole: A test for ab initio calculations

Otilia Mó, Antonio L. Llamas-Saiz, Concepción Foces-Foces, 1995, J. Comput. Chem..

The structure of N-aminopyrazole in the solid state and in solution: an experimental and computational study

M. Yáñez, J. Elguero, G. Buntkowsky, 1999 .

Microwave spectra and ab initio calculations of 1-nitropyrazole

M. Yáñez, J. Elguero, J. López, 1995 .

MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers

M. Yáñez, O. Mó, I. Corral, 2013, Theoretical Chemistry Accounts.

Is ionized cyclopropylamine cyclic

M. Yáñez, O. Mó, G. Bouchoux, 2000 .

Protonation energies and tautomerism of azoles. Basis set effects

M. Yáñez, O. Mó, J. D. Paz, 1986 .

One-Electron Bonds in Frustrated Lewis Pair TPB Ligands: Boron Behaving as a Lewis Base.

M. Yáñez, O. Mó, M. M. Montero-Campillo, 2017, Angewandte Chemie.

Energies and dynamical couplings of 1,3σ and 1,3Π states of NaHe+, modified with a common translation factor

O. Mó, A. Riera, 1988 .

Proton affinities and preferred protonation sites in 3- and 4-substituted pyridines. Prediction from 1s orbital energies

M. Yáñez, J. Catalán, P. Pérez, 1979 .

REACTIONS BETWEEN GUANIDINE AND CU+ IN THE GAS PHASE. AN EXPERIMENTAL AND THEORETICAL STUDY

Otilia Mó, Manuel Yáñez, M. Yáñez, 1997 .

Basicity of azoles. Part 6. Calculated intrinsic basicities for methyl-substituted pyrazoles and imidazoles. Comparison to aqueous solution data: N-methylation effect

M. Yáñez, J. Catalán, J. Elguero, 1984 .

Complexes between H2 and neutral oxyacid beryllium derivatives. The role of angular strain

M. Yáñez, J. Elguero, I. Alkorta, 2018, Molecular Physics.

Large Proton-Affinity Enhancements Triggered by Noncovalent Interactions.

M. Yáñez, J. Elguero, I. Alkorta, 2018, Chemistry.

Alkyl mercury compounds: an assessment of DFT methods

M. Yáñez, A. Lamsabhi, O. Mó, 2013, Theoretical Chemistry Accounts.

Bonding in the (MgH)+ quasimolecule

A. S. Dickinson, O. Mó, I. L. Cooper, 1992 .

Structure, vibrational frequencies, and thermodynamic properties of hydrogen peroxide dimers: An ab initio molecular orbital study

M. Yáñez, J. Elguero, O. Mó, 1994 .

Vibrational spectra of N-methylpyrazole: an experimental and theoretical study

M. Yáñez, J. Elguero, O. Mó, 1997 .

Are Anions of Cyclobutane Beryllium Derivatives Stabilized Through Four-Center One-Electron Bonds?

M. Yáñez, J. Elguero, I. Alkorta, 2020, The journal of physical chemistry. A.

Can conventional bases and unsaturated hydrocarbons be converted into gas-phase superacids that are stronger than most of the known oxyacids? The role of beryllium bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2013, Chemistry.

Cooperativity between hydrogen bonds and beryllium bonds in (H2O)(n)BeX2 (n = 1-3, X = H, F) complexes. A new perspective.

R. J. Boyd, M. Yáñez, O. Mó, 2012, Physical chemistry chemical physics : PCCP.

Binding of ammonium ion to azoles in the gas phase. A theoretical study of the N.cntdot.H+.cntdot.N ionic hydrogen bond

M. Yáñez, J. Elguero, O. Mó, 1987 .

Ni(+) reactions with aminoacetonitrile, a potential prebiological precursor of glycine.

M. Yáñez, J. Tortajada, A. Lamsabhi, 2008, Journal of mass spectrometry : JMS.

Some interesting features of the rich chemistry around electron-deficient systems

O. Mó, 2019 .

Is Allylphosphine a Carbon or a Phosphorus Base in the Gas Phase?

M. Yáñez, J. Gal, P. Maria, 2003, European journal of mass spectrometry.

Computational chemistry: a useful (sometimes mandatory) tool in mass spectrometry studies.

M. Alcamí, M. Yáñez, O. Mó, 2001, Mass spectrometry reviews.

Density functional theory study on ethanol dimers and cyclic ethanol trimers

M. Yáñez, L. González, O. Mó, 1999 .

The performance of density-functional theory in challenging cases: Halogen oxides

M. Alcamí, M. Yáñez, O. Mó, 2000 .

Theoretical study of charge-transfer complexes

M. Yáñez, O. Mó, J. I. Fernandez-alonso, 1975 .

Malonaldehyde-like Systems: BeF2 Clusters—A Subtle Balance between Hydrogen Bonds, Beryllium Bonds, and Resonance

M. Yáñez, O. Mó, M. M. Montero-Campillo, 2022, Sci.

Chiral recognition in phosphinic acid dimers

M. Yáñez, J. Elguero, I. Alkorta, 2005 .

Charge exchange and excitation in C3++H collisions. I. Molecular calculations

O. Mó, A. Riera, L. Méndez, 1991 .

Partial charge exchange and excitation cross sections for C3+ + H collisions

O. Mó, A. Riera, L. Méndez, 1991 .

Molecular treatment of mutual neutralisation in slow Li++H- collisions

A. S. Dickinson, O. Mó, I. L. Cooper, 1990 .

Charge exchange in He+ + Na(3p) collisions

O. Mó, A. Riera, 1990 .

A study of core effects in quasimolecular structure

F. Martín, M. Yáñez, O. Mó, 1990 .

Molecular Treatment of Charge Exchange in Slow C3+ + H Collisions

O. Mó, A. Riera, L. Méndez, 1989 .

Excitation and charge exchange in He++Na collisions

O. Mó, A. Riera, 1988 .

Cu+ reactivity trends in sp, sp2, and sp3 nitrogen, phosphorus, and arsenic containing bases

M. Alcamí, O. Mó, A. Luna, 2000 .

Hydrogen Bond vs Proton Transfer between Neutral Molecules in the Gas Phase

J. Elguero, I. Alkorta, O. Mó, 2001 .

Study of the methanol trimer potential energy surface

José Elguero, Otilia Mó, Manuel Yáñez, 1997 .

High‐level ab initio versus DFT calculations on (H2O2)2 and H2O2–H2O complexes as prototypes of multiple hydrogen bond systems

Otilia Mó, Manuel Yáñez, Leticia González, 1997 .

Alkylation of uracil and thymine in the gas phase through interaction with alkylmercury compounds

M. Yáñez, J. Tortajada, J. Salpin, 2019, International Journal of Mass Spectrometry.

Structural and energetic aspects of the protonation of phenol, catechol, resorcinol, and hydroquinone.

M. Yáñez, O. Mó, T. Mcmahon, 2002, Chemistry.

Nitro derivatives of pyrrole, furan and 1H-tetrazole: ring or nitro bases?

J. Abboud, M. Yáñez, J. Dávalos, 2002 .

Effect of Sr2+ association on the tautomerization processes of uracil and its dithio- and diseleno-derivatives.

R. J. Boyd, M. Yáñez, O. Mó, 2011, Organic & biomolecular chemistry.

Gas-Phase Interaction of Calcium (Ca(2+)) with Seleno Derivatives of Uracil.

R. J. Boyd, M. Yáñez, A. Lamsabhi, 2008, Journal of chemical theory and computation.

A GAS-PHASE BASICITY SCALE FOR SELENOCARBONYL COMPOUNDS BASED ON HIGH-LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY CALCULATIONS

M. Yáñez, O. Mó, A. I. González, 1999 .

Structure of 1,2,6‐thiadiazine 1,1‐dioxides

M. Yáñez, J. Elguero, Ana Martínez, 1990 .

A molecular orbital study of the conformation (inversion and rotational barriers) and electronic properties of sulfamide

M. Yáñez, J. Elguero, I. Alkorta, 1989 .

An ab initio study of the azoniaspiro(2,2)pentane cation (aziridineaziridinium ion)

M. Yáñez, J. Elguero, Ana Martínez, 1994 .

A theoretical study of hydration effects on the prototropic tautomerism of selenouracils.

M. Yáñez, O. Mó, Cristina Trujillo, 2007, Organic & biomolecular chemistry.

On the Lewis basicity of phosphoramides: A critical examination of their Donor Number through the comparison of Enthalpies of adduct formation with SbCl5 and BF3.

M. Yáñez, J. Gal, P. Maria, 2019, Chemphyschem : a European journal of chemical physics and physical chemistry.

The mechanism of double proton transfer in dimers of uracil and 2‐thiouracil—The reaction force perspective

Patricia Pérez, Al Mokhtar Lamsabhi, Soledad Gutiérrez-Oliva, 2009, J. Comput. Chem..

Enhanced Li+ binding energies of some azines: a molecular orbital study

M. Alcamí, M. Yáñez, O. Mó, 1990 .

Activation of the disulfide bond and chalcogen-chalcogen interactions: an experimental (FTICR) and computational study.

J. Abboud, M. Yáñez, J. Dávalos, 2007, Chemistry.

Ab initio molecular orbital treatment of hydroxylamine-X+-water and hydroxylamine-X+-ammonia (X = H, Li) clusters

M. Alcamí, M. Yáñez, O. Mó, 1991 .

Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds

M. Yáñez, J. Elguero, I. Alkorta, 2013, Journal of Molecular Modeling.

Dissociative Attachment of Protons to 1-Fluoro- and 1-Chloroadamantane in the Gas Phase

J. Abboud, M. Yáñez, J. Elguero, 1994 .

Protonation thermochemistry of selected hydroxy- and methoxycarbonyl molecules.

M. Yáñez, J. Szulejko, O. Mó, 2005, The journal of physical chemistry. A.

M. Yáñez, O. Mó, J. Guillemin, 2008, Chemistry.

Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective

Al Mokhtar Lamsabhi, Soledad Gutiérrez-Oliva, Otilia Mó, 2015, J. Comput. Chem..

Unimolecular reactivity of uracil-Cu(2+) complexes in the gas phase.

M. Alcamí, M. Yáñez, J. Tortajada, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tetraphosphacubane: An Unexpectedly Strong Base in the Gas Phase.

J. Abboud, M. Yáñez, J. Elguero, 1996, Journal of Organic Chemistry.

Alpha,beta-unsaturated and saturated derivatives of Be, Mg, and Ca: are they carbon or metal acids in the gas phase?

M. Yáñez, O. Mó, J. Guillemin, 2008, Chemistry.

Aluminum Monocation Basicity and Affinity Scales

M. Yáñez, J. Gal, O. Mó, 2015, European journal of mass spectrometry.

Modulating the intrinsic reactivity of molecules through non-covalent interactions.

M. Yáñez, J. Elguero, I. Alkorta, 2019, Physical chemistry chemical physics : PCCP.

Prediction of proton affinities and protonation sites using a multivariate linear correlation

M. Yáñez, J. Catalán, P. Pérez, 1983 .

On the stability of [Pb(Proline)]2+ complexes. Reconciling theory with experiment

M. Yáñez, O. Mó, M. M. Montero-Campillo, 2014 .

New insights into the gas-phase unimolecular fragmentations of [Cysteine–Ca]2+ complexes

M. Yáñez, A. Lamsabhi, O. Mó, 2014 .

Unimolecular reactivity upon collision of uracil–Ca2+ complexes in the gas phase: Comparison with uracil–M+ (M = H, alkali metals) and uracil–M2+ (M = Cu, Pb) systems

M. Yáñez, A. Lamsabhi, J. Salpin, 2011 .

Serine-Ca 2+ versus serine-Cu 2+ complexes — A theoretical perspective

A. Lamsabhi, O. Mó, 2010 .

Gas-phase deprotonation of uracil-Cu2+ and thiouracil-Cu2+ complexes.

M. Alcamí, M. Yáñez, J. Tortajada, 2006, The journal of physical chemistry. A.

Are the Thiouracils Sulfur Bases in the Gas-phase?

M. Alcamí, M. Yáñez, O. Mó, 2000 .

Effect of Ni(ii), Cu(ii) and Zn(ii) association on the keto-enol tautomerism of thymine in the gas phase.

A. Toro‐Labbé, M. Yáñez, O. Mó, 2007, Physical chemistry chemical physics : PCCP.

A new method to calculate lifetimes of atomic and molecular autoionizing states

F. Martín, M. Yáñez, O. Mó, 1989 .

Energies and radial couplings for the 1Σ and 3Σ states of the NaHe+ quasimolecule

M. Yáñez, O. Mó, A. Riera, 1987 .

The role of spin-forbidden processes in N+(3P) + NH3 reactions in the gas phase

M. Alcamí, M. Yáñez, O. Mó, 2001 .

Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4).

M. Yáñez, J. Elguero, I. Alkorta, 2021, Physical chemistry chemical physics : PCCP.

High‐level ab initio study of the N+(3P)+SH2 reactions in the gas phase: Role of spin‐forbidden pathways

M. Alcamí, M. Yáñez, O. Mó, 2002 .

Cooperative (nonpairwise) effects in water trimers: An ab initio molecular orbital study

M. Yáñez, J. Elguero, O. Mó, 1992 .

IS THE DEPLETION OF OZONE BY HSO AN EXOTHERMIC PROCESS

Otilia Mó, Manuel Yáñez, M. Yáñez, 1994 .

Gas-phase basicities of .beta.-lactams and azetidines. Cyclization effects. An experimental and theoretical study

J. Abboud, M. Yáñez, C. Cativiela, 1992 .

The P4···Li+ Ion in the Gas Phase: A Planetary System

J. Abboud, M. Yáñez, J. Dávalos, 2000 .

Bond activation by protonation in the gas phase

M. Alcamí, J. Abboud, M. Yáñez, 1990 .

Structure and charge distribution of 4-substituted benzenediazonium ions.

F. Escudero, M. Yáñez, O. Mó, 1985 .

Homoselenocysteine — An oxygen or selenium acid in the gas phase?

M. Yáñez, O. Mó, M. Hurtado, 2010 .

Gas-Phase Infrared Spectroscopy of Substituted Cyanobutadiynes: Roles of the Bromine Atom and Methyl Group as Substituents.

M. Yáñez, O. Mó, J. Guillemin, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Conformational preferences of RCH2CH2CN (R = CH3, F, Cl) cyanides and their corresponding isocyanides

M. Yáñez, A. Lamsabhi, O. Mó, 2013, Structural Chemistry.

Feshbach and pseudopotential theories. A useful analogy

F. Martín, M. Yáñez, O. Mó, 1987 .

Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2015, Physical chemistry chemical physics : PCCP.

Vinyl- and ethynylsilanes, -germanes and -stannanes. A new case of dissociative proton attachment†

M. Yáñez, J. Gal, P. Maria, 2002 .

Perturbation of the intramolecular hydrogen bonds of glucose by Cu+ association

Otilia Mó, Manuel Yáñez, Manuel Alcamí, 2002 .

Dissociative Attachment of Protons to 1‐Fluoro‐ and 1‐Chloroadamantane in the Gas Phase.

J. Abboud, M. Yáñez, J. Elguero, 1994 .

Thiocarbonyl versus carbonyl compounds: A comparison of intrinsic reactivities

J. Abboud, M. Yáñez, O. Mó, 1993 .

MODELING THE INTERACTIONS BETWEEN PEPTIDE FUNCTIONS AND CU(I) : FORMAMIDE-CU+ REACTIONS IN THE GAS PHASE

Otilia Mó, Manuel Yáñez, Manuel Alcamí, 1998 .

Potential Energy Surface of Protonated Formamide and of Formamide-X+ (X = Li, Na, Mg, and Al) Complexes

M. Yáñez, J. Tortajada, O. Mó, 1995 .

Gas-phase lithium-cation basicities of some benzene derivatives

M. Yáñez, J. Gal, P. Maria, 2002 .

Binding energies of Cu+ to saturated and α,β-unsaturated alkanes, silanes and germanes

M. Yáñez, O. Mó, I. Corral, 2003 .

G2 ab initio calculations on three‐membered rings: Role of hydrogen atoms

M. Alcamí, M. Yáñez, O. Mó, 1998 .

How can a carbon atom be covalently bound to five ligands? The case of Si2(CH3)7+.

J. Abboud, M. Yáñez, J. Dávalos, 2007, Angewandte Chemie.

Why does pivalaldehyde (trimethylacetaldehyde) unexpectedly seem more basic than 1-adamantanecarbaldehyde in the gas phase? FT-ICR and high-level ab initio studies.

M. Alcamí, J. Abboud, M. Yáñez, 2005, Chemistry.

Ab initio and density functional theory calculations on the protonated species of As4 clusters

M. Alcamí, M. Yáñez, O. Mó, 1998 .

Bonding between electron-deficient atoms: strong Lewis-acid character preserved in X–Y–X (X = B, Al; Y = Be, Mg) bridges

M. Yáñez, J. Elguero, I. Alkorta, 2020 .

Molecular Modeling: Basic Principles and Applications (Second Edition). By Hans Dieter Höltje, Wolfgang Sippl, Didier Rognan and Gerd Folkers.

O. Mó, 2004 .

Role of Chelation and Resonance on the Intrinsic Acidity and Basicity of Tropolone.

J. Abboud, M. Yáñez, R. Notario, 1997, Journal of Organic Chemistry.

The effects of C by N replacement on the hydrogen bonding of malonaldehyde: N-formylformimidic acid, N-(hydroxymethyl)formamide and related compounds.

M. Yáñez, J. Elguero, O. Mó, 2009, Physical chemistry chemical physics : PCCP.

The Role of Intramolecular Hydrogen Bonds vs. Other Weak Interactions on the Conformation of Hyponitrous Acid and Its Mono- and Dithio-Derivatives

A. Toro‐Labbé, M. Yáñez, O. Mó, 2005 .

Protonation and Deprotonation of Thiomalonaldehyde. The Role of the Intramolecular Hydrogen Bond

M. Yáñez, L. González, O. Mó, 2000 .

Complexation of Ca2+ with selenocysteine and effects on its intrinsic acidity

M. Yáñez, A. Lamsabhi, O. Mó, 2013 .

Vibrational Spectra, DFT Calculations, and Assignments of the syn and the gauche Forms of Vinylphosphine.

R. Le Doucen, M. Yáñez, O. Mó, 2001, Journal of Molecular Spectroscopy.

Resonance-Assisted Hydrogen Bonds: A Critical Examination. Structure and Stability of the Enols of β-Diketones and β-Enaminones

M. Yáñez, J. Elguero, O. Mó, 2007 .

Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes

M. Yáñez, J. Elguero, I. Alkorta, 2019, Molecules.

Complexes between neutral oxyacid beryllium salts and dihydrogen: a possible way for hydrogen storage?

M. Yáñez, J. Elguero, I. Alkorta, 2018, Dalton transactions.

Fullerene and corannulene derivatives acting as insulators of Cl(-) and BeH2.

M. Yáñez, J. Elguero, Marta Marín‐Luna, 2016, Physical chemistry chemical physics : PCCP.

Creating σ-holes through the formation of beryllium bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2015, Chemistry.

Trapping One Electron between Three Beryllium Atoms: Very Strong One-Electron Three-Center Bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Hybridization effects on the intrinsic basicities of phosphorus and nitrogen containing bases

J. Abboud, M. Yáñez, O. Mó, 1995 .

The effect of substituents on the structure of dioxirane

F. Escudero, M. Yáñez, J. Catalán, 1980 .

Ternary complexes stabilized by chalcogen and alkaline-earth bonds. Crucial role of cooperativity and secondary non-covalent interactions.

M. Yáñez, J. Elguero, I. Alkorta, 2019, Chemistry.

Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives

M. Yáñez, J. Elguero, I. Alkorta, 2019, Theoretical Chemistry Accounts.

Infrared spectra of cyanoacetaldehyde (NCCH2CHO): a potential prebiotic compound of astrochemical interest.

M. Yáñez, R. Georges, O. Mó, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Thermochemistry of the reactions between CN+ and H2O in the gas phase

M. Alcamí, M. Yáñez, O. Mó, 2001 .

TDDFT study of the UV-vis spectra of subporphyrazines and subphthalocyanines

M. Yáñez, J. Elguero, T. Torres, 2011 .

Characterization of intramolecular hydrogen bonds and competitive chalcogen–chalcogen interactions on the basis of the topology of the charge density

M. Yáñez, O. Mó, Pablo Sanz, 2003 .

Are resonance-assisted hydrogen bonds ‘resonance assisted’? A theoretical NMR study

M. Yáñez, J. Elguero, I. Alkorta, 2005 .

The role of hyperconjugative π-aromaticity in the enhanced acidity of methyl-, silyl and germylcyclopentadienes

M. Yáñez, O. Mó, J. Guillemin, 2010 .

High-level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems

Otilia Mó, Manuel Yáñez, Leticia González, 1997, J. Comput. Chem..

Acetamidine-Mg+(2S) complexes; the performance of different exchange and correlation functionals

M. Yáñez, J. Tortajada, O. Mó, 1996 .

Reactivity of Cytosine with Alkylmercury Ions in the Gas Phase: the Critical Role of the Alkyl Chain

M. Yáñez, J. Salpin, O. Mó, 2023, Israel Journal of Chemistry.

Modelling peptide-metal dication interactions: formamide-Ca2+ reactions in the gas phase.

M. Yáñez, J. Tortajada, J. Salpin, 2012, Organic & biomolecular chemistry.

The Importance of Strain (Preorganization) in Beryllium Bonds

M. Yáñez, J. Elguero, I. Alkorta, 2020, Molecules.

Aromaticity analysis of lithium cation/pi complexes of aromatic systems.

M. Yáñez, M. Solà, J. Luis, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structural Effects on the Intrinsic Basicities of alpha,beta-Unsaturated Lactones and Ketones.

M. Yáñez, O. Mó, G. Bouchoux, 1997, The Journal of organic chemistry.

Simultaneous aromatic-beryllium bonds and aromatic-anion interactions: naphthalene and pyrene as models of fullerenes, carbon single-walled nanotubes, and graphene.

M. Yáñez, J. Elguero, Marta Marín‐Luna, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

ROLE OF CU+ ASSOCIATION ON THE FORMAMIDE FORMAMIDIC ACID (AMINOHYDROXY)CARBENE ISOMERIZATIONS IN THE GAS PHASE

Otilia Mó, Manuel Yáñez, Manuel Alcamí, 1998 .

Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2

M. Yáñez, A. Lamsabhi, O. Mó, 2013, Journal of Molecular Modeling.

Nature of the hydrogen bond: crystallographic versus theoretical description of the O-H⋯N(sp2) hydrogen bond

Otilia Mó, Manuel Yáñez, M. Yáñez, 1992 .

Exergonic and Spontaneous Production of Radicals through Beryllium Bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2016, Angewandte Chemie.

Structure and charge distribution of some alkynoyl cations

M. Yáñez, O. Mó, 1979 .

Spontaneous H2 loss through the interaction of squaric acid derivatives and BeH2.

M. Yáñez, A. Lamsabhi, O. Mó, 2014, Chemistry.

Unexpected acidity enhancement triggered by AlH3 association to phosphines.

M. Yáñez, A. Lamsabhi, O. Mó, 2012, The journal of physical chemistry. A.

Infrared spectra of a species of astrochemical interest: aminoacrylonitrile (3-amino-2-propenenitrile).

M. Yáñez, O. Mó, J. Guillemin, 2005, The journal of physical chemistry. A.

Modulating the Strength of Hydrogen Bonds through Beryllium Bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2012, Journal of chemical theory and computation.

High-level ab initio calculations on the structures and relative stabilities of [O, P, H] systems and their cations

M. Yáñez, O. Mó, A. Luna, 1993 .

The importance of agostic-type interactions for the binding energies of Ni+ to saturated and α,β-unsaturated alkanes, silanes and germanes

M. Yáñez, O. Mó, I. Corral, 2003 .

A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin–spin coupling constants

M. Yáñez, J. Elguero, I. Alkorta, 2009 .

Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements.

M. Yáñez, J. Elguero, I. Alkorta, 2018, Physical chemistry chemical physics : PCCP.

Beryllium subphthalocyanines self-assembling properties

M. Yáñez, O. Mó, M. M. Montero‐Campillo, 2016 .

On the existence and characteristics of π-beryllium bonds.

M. Yáñez, O. Mó, E. F. Villanueva, 2014, Physical chemistry chemical physics : PCCP.

Spontaneous proton transfers induced by beryllium bonds

M. Yáñez, J. Elguero, I. Alkorta, 2014 .

Cooperativity in beryllium bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2014, Physical chemistry chemical physics : PCCP.

Spontaneous ion-pair formation in the gas phase induced by Beryllium bonds

M. Yáñez, J. Elguero, I. Alkorta, 2013 .

Beryllium Bonds, Do They Exist?

José Elguero, Otilia Mó, Manuel Yáñez, 2009, Journal of chemical theory and computation.

The importance of deformation on the strength of beryllium bonds

M. Yáñez, A. Lamsabhi, O. Mó, 2012 .

An ab initio study of 15N-11B spin-spin coupling constants for borazine and selected derivatives.

M. Yáñez, J. Elguero, I. Alkorta, 2006, The journal of physical chemistry. A.

On the existence of intramolecular one-electron Be-Be bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2016, Chemical communications.

Some Interesting Features of Non-Covalent Interactions

M. Yáñez, J. Elguero, I. Alkorta, 2014 .

A theoretical study on the dimers of aminoacrylonitrile (3-amino-2-propenenitrile), a compound of astrochemical interest

M. Yáñez, O. Mó, J. Guillemin, 2005 .

The theory of atoms in molecules as a tool to investigate the reactivity of tetraphosphacubane

M. Yáñez, O. Mó, 1996 .

THE STRUCTURE OF AMINOAZOLES AND ITS RELATIONSHIP WITH AROMATICITY. CRYSTAL AND MOLECULAR STRUCTURE OF TWO POLYMORPHIC FORMS OF 4-AMINOPYRAZOLE

M. Yáñez, J. Elguero, C. Foces-Foces, 1998 .

On Na atom excitation in low energy H+Na collisions

O. Mó, A. Riera, 1992 .

Hydrogen bonding in electronically excited states: a comparison between formic acid dimer and its mono-substituted thioderivatives.

M. Yáñez, N. Martín, O. Mó, 2010, Physical chemistry chemical physics : PCCP.

The NICS (Nucleus-Independent Chemical Shift) as a probe of the relative stability of β-chalcogenovinylaldehydes stabilized through intramolecular chalcogen–chalcogen interactions

M. Yáñez, O. Mó, Pablo Sanz, 2005 .

Ultrafast photoinduced dissipative hydrogen switching dynamics in thioacetylacetone

L. González, O. Kühn, O. Mó, 1999 .

Periodic trends in bond dissociation energies. A theoretical study.

M. Yáñez, Z. Maksić, M. Eckert-Maksić, 2005, The journal of physical chemistry. A.

A molecular orbital study of azole-lithium(1+) complexes

M. Alcamí, M. Yáñez, O. Mó, 1989 .

Resonance-assisted intramolecular chalcogen-chalcogen interactions?

Otilia Mó, Manuel Yáñez, M. Yáñez, 2003, Chemistry.

Changing weak halogen bonds into strong ones through cooperativity with beryllium bonds.

R. J. Boyd, M. Yáñez, O. Mó, 2014, The journal of physical chemistry. A.

Cooperativity in beryllium bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2014, Physical chemistry chemical physics : PCCP.

Spontaneous self-ionization in the gas phase: a theoretical prediction.

M. Yáñez, J. Elguero, L. González, 2001, Chemphyschem : a European journal of chemical physics and physical chemistry.

Creating σ-holes through the formation of beryllium bonds.

M. Yáñez, J. Elguero, I. Alkorta, 2015, Chemistry.

Perturbating Intramolecular Hydrogen Bonds through Substituent Effects or Non-Covalent Interactions

M. Yáñez, A. Lamsabhi, O. Mó, 2021, Molecules.

Potential energy surfaces of C2v and D3h ozone complexes with Li

M. Alcamí, M. Yáñez, O. Mó, 1995 .

Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena

M. Yáñez, J. Elguero, I. Alkorta, 2018, Theoretical Chemistry Accounts.

Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides

M. Yáñez, J. Elguero, I. Alkorta, 2023, The journal of physical chemistry. A.

Combined experimental and theoretical study on hydrogen-bonded complexes between cyclic ketones, lactones, and lactams with 3,4-dinitrophenol.

M. Yáñez, O. Mó, M. Esseffar, 2009, The journal of physical chemistry. A.

Specific reactivity of 1-alkenes with transition metal cations

M. Yáñez, E. Leclerc, J. Chamot-Rooke, 2003 .

Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1‐ and 1,2‐ethenediol: A theoretical survey

M. Yáñez, A. Lamsabhi, O. Mó, 2023, J. Comput. Chem..

G2 ab initio calculations on the thermochemistry of phosphorus-nitrogenohydrogen [P,N,Hn] (n = 0-2) and [P,N,Hn]+ (n = 0-3) species and on the potential energy surfaces of [P,N,H3]+ singlet- and triplet-state cations

M. Yáñez, O. Mó, A. Luna, 1993 .

Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance

M. Yáñez, A. Lamsabhi, O. Mó, 2016, Theoretical Chemistry Accounts.

Cooperativity between hydrogen bonds and beryllium bonds in (H2O)(n)BeX2 (n = 1-3, X = H, F) complexes. A new perspective.

R. J. Boyd, M. Yáñez, O. Mó, 2012, Physical chemistry chemical physics : PCCP.

Discovering trends in the Lewis acidity of beryllium and magnesium hydrides and fluorides with increasing clusters size

M. Yáñez, J. Elguero, I. Alkorta, 2024, Journal of computational chemistry.

Characterizing magnesium bonds: main features of a non-covalent interaction

M. Yáñez, O. Mó, M. M. Montero‐Campillo, 2017, Theoretical Chemistry Accounts.

Two-Bond 19F−15N Spin−Spin Coupling Constants (2hJF-N) across F−H···N Hydrogen Bonds

R. Bartlett, M. Yáñez, I. Alkorta, 2003 .

Dramatic substituent effects on the mechanisms of nucleophilic attack on Se—S bridges

Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yáñez, 2013, J. Comput. Chem..