J. Oliva

发表

Modelling X-ray scattering factors from fluids of some fluorinated molecules and related compounds

N. H. March, D. Klein, A. Balaban, 2012 .

Extended planarity and π delocalization in triazine-based derivatives

J. A. Santaballa, X. L. Armesto, J. Oliva, 2006 .

Erratum to: Toward (car)borane-based molecular magnets

J. Michl, O. Oña, D. R. Alcoba, 2016, Theoretical Chemistry Accounts.

MALDI-Fourier transform mass spectrometric and theoretical studies of donor-acceptor and donor-bridge-acceptor fullerenes.

R. Zenobi, Y. Murata, V. Frankevich, 2005, Physical chemistry chemical physics : PCCP.

Conformational analysis from the viewpoint of molecular similarity

R. Carbó-Dorca, J. Mestres, J. Oliva, 1996 .

Superbasic Bridgehead Diphosphines: the Effects of Strain and Intrabridgehead P...P Bonding on Phosphine Basicity

A. Orpen, C. Butts, R. Alder, 2001 .

Distinct photophysics of the isomers of B18H22 explained.

L. Serrano-Andrés, T. Polívka, P. Kubát, 2012, Inorganic chemistry.

Acidities of closo-1-COOH-1,7-C2B10H11 and amino acids based on icosahedral carbaboranes.

J. A. Santaballa, J. Dávalos, J. Holub, 2014, The journal of physical chemistry. A.

Tuning the photophysical properties of anti-B18H22: efficient intersystem crossing between excited singlet and triplet states in new 4,4'-(HS)2-anti-B18H20.

P. Kubát, K. Lang, I. Císařová, 2013, Inorganic chemistry.

Solid phases of phosphorus carbide: An ab initio study

F. Claeyssens, J. N. Hart, N. Allan, 2009 .

Enumeration of polycarborane isomers: especially dicarboranes

D. Klein, V. Rosenfeld, J. Oliva, 2012, Journal of Mathematical Chemistry.

Study of the electronic states of the allyl radical using spin-coupled valence bond theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

Experimental and theoretical investigation of the parabanic acid molecule following VUV excitation and photodissociation

J. Dávalos, J. Oliva, A. Lago, 2012 .

Energy Landscapes in Boron Chemistry: Bottom-Top Approach Toward Design of Novel Molecular Architectures

J. Oliva, 2012 .

Quantitative vs. qualitative approaches to the electronic structure of solids

E. Canadell, P. Alemany, J. Oliva, 2003 .

Carborane super-nano-tubes

D. Klein, D. Bhattacharya, J. Oliva, 2015 .

Calmodulin stimulates both adenosine 5'-triphosphate hydrolysis and synthesis catalyzed by a cardiac calcium ion dependent adenosinetriphosphatase.

L. de Meis, G. Inesi, J. Oliva, 1983, Biochemistry.

Strikingly long C...C distances in 1,2-disubstituted ortho-carboranes and their dianions.

P. Schleyer, F. Teixidor, C. Viňas, 2005, Journal of the American Chemical Society.

Are methyl groups electron-donating or electron-withdrawing in boron clusters? Permethylation of o-carborane.

F. Teixidor, C. Viňas, R. Sillanpää, 2005, Journal of the American Chemical Society.

Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach

O. Oña, D. R. Alcoba, A. Torre, 2014 .

Energy landscapes in diexo and exo/endo isomers derived from Li2B12H12

J. A. Santaballa, L. Serrano-Andrés, A. Fernandez-Barbero, 2010 .

Complexation of stable carbenes with alkali metals

A. Orpen, C. Butts, M. J. Quayle, 1999 .

Solution and computed structure of O-lithium N,N-diisopropyl-P,P-diphenylphosphinic amide. Unprecedented Li-O-Li-O self-assembly of an aryllithium.

J. Oliva, P. Oña‐Burgos, I. Fernández, 2010, Journal of the American Chemical Society.

Organometallic gold complexes of carborane. Theoretical comparative analysis of ortho, meta, and para derivatives and luminescence studies.

G. Aullón, A. Laguna, M. Gimeno, 2009, Dalton transactions.

Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks

D. Klein, L. Serrano-Andrés, P. Schleyer, 2009 .

What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred?

D. Klein, L. Serrano-Andrés, P. Schleyer, 2008, Journal of chemical theory and computation.

On the effect of radical charcter, substitution and atom encapsulation on the volume of icosahedral (car)boranes

D. Klein, L. Serrano-Andrés, J. Oliva, 2008 .

What Is the Limit of Atom Encapsulation for Icosahedral Carboranes?

D. Klein, L. Serrano-Andrés, J. Oliva, 2007, Journal of chemical theory and computation.

A computational study of the lowest singlet and triplet states of neutral and dianionic 1,2‐substituted icosahedral and octahedral o‐carboranes

Luis Serrano-Andrés, Josep M. Oliva, L. Serrano-Andrés, 2006, J. Comput. Chem..

Modulation of the CC distance in disubstituted l,2-R2-o-carboranes. Crystal structure of closo l,2-(SPh)2-l,2-C2B10H10

F. Teixidor, C. Viňas, J. Llop, 2002 .

Are halocarboranes suitable for substitution reactions? The case for 3-I-1,2-closo-C(2)B(10)H(11): molecular orbital calculations, aryldehalogenation reactions, (11)B NMR interpretation of closo-carboranes, and molecular structures of 1-Ph-3-Br-1,2-closo-C(2)B(10)H(10) and 3-Ph-1,2-closo-C(2)B(10)H(

F. Teixidor, C. Viňas, G. Rosair, 2001, Inorganic chemistry.

Electronic structure and assignment of experimental 11 B nuclei NMR signals in the ortho -carborane 1,2-(SH) 2 -1,2-C 2 B 10 H 10 by ab initio calculations

C. Viňas, J. Oliva, 2000 .

On the electronic structure of a dianion, a radical anion, and a neutral biradical (HB)11CCCC(BH)11 carborane dimer

L. Serrano-Andrés, J. Michl, Z. Havlas, 2009 .

Electronic structure and geometries of o-carborane derived cyclic structures [{μ-1,2-(C2B10H10)(n)M(n)}Ag(m)]z-, M = {Au, Hg}, n = {3, 4}, m = {0, 1, 2}, z = {n-m, -m}.

G. Aullón, A. Laguna, J. Oliva, 2012, Dalton transactions.

Electronic structure studies of diradicals derived from Closo-Carboranes

D. R. Alcoba, A. Torre, L. Lain, 2013, Theoretical Chemistry Accounts.

Icosahedral symmetry super-carborane and beyond

D. Klein, D. Bhattacharya, G. Massaccesi, 2014 .

Can (pi)6 + (pi)4 = 10? Exploring cycloaddition routes to highly unsaturated 10-membered rings.

J. Harvey, G. Lloyd‐Jones, R. Alder, 2010, Journal of the American Chemical Society.

On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H(12)(2-) clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}.

P. Schleyer, I. Alkorta, G. Aullón, 2010, Physical chemistry chemical physics : PCCP.

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

Emili Besalú, Xavier Fradera, Miquel Solà, 1996 .

Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry

J. Dávalos, A. Saiz‐Lopez, R. Notario, 2017 .

On the low-lying excited states of sym-triazine-based herbicides.

J. A. Santaballa, L. Serrano-Andrés, H. Burrows, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Composite-system models†

D. Klein, J. Oliva, 2010 .

A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene.

L. Serrano-Andrés, T. Schmalz, M. Merchán, 2011, The Journal of chemical physics.

On the degeneracy of the 2H and 2P states from the atomic configuration d3 in the non-relativistic Hartree-Fock approximation

J. Oliva, 1997 .

Quantum Chemistry of Excited States in Polyhedral Boranes

D. Roca‐Sanjuán, A. Francés‐Monerris, J. Oliva, 2015 .

Bonding in benzene methylene isomers: Modern VB study using spin‐coupled theory

J. Oliva, 1999 .

Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint

D. L. Cooper, J. Gerratt, P. Karadakov, 1997 .

Rate constant calculations in the dimerization of diaminocarbene: a direct dynamics study 1 Presente

J. Oliva, 1999 .

Diaminocarbenes; Calculation of Barriers to Rotation about Ccarbene−N Bonds, Barriers to Dimerization, Proton Affinities, and 13C NMR Shifts

R. Alder, J. Oliva, M. E. Blake, 1999 .

Superbasic Bridgehead Diphosphines: The Effects of Strain and Intrabridgehead P×××P Bonding on Phosphine Basicity.

A. Orpen, C. Butts, R. Alder, 2001 .

Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.

D. Roca‐Sanjuán, J. Dávalos, O. Oña, 2016, The Journal of chemical physics.

Solid phosphorus carbide

P. Ordejón, P. May, F. Claeyssens, 2002 .

Binary phosphorus-carbon compounds: the series P4C3+8n

P. May, F. Claeyssens, N. Allan, 2003 .

A computational study of the interaction of light with silver nanowires of different eccentricity

S. Gray, J. Oliva, 2006 .

Photochemical window mechanism for controlled atom release in carborane endohedral boxes : Theoretical evidence

L. Serrano-Andrés, J. Oliva, 2006 .

The use of ab initio quantum molecular self‐similarity measures to analyze electronic charge density distributions

Jordi Mestres, Miquel Solà, Miquel Duran, 1998 .

The H4 model revisited within the framework of the G-particle-hole Hypervirial equation

O. Oña, C. Valdemoro, L. M. Tel, 2012 .

Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic–Organic Composite Luminescent Compound with an Unusual Molecular Geometry

D. Roca‐Sanjuán, T. Jelínek, J. Dolanský, 2017 .

Electronic structure of the superconducting layered ternary nitrides CaTaN 2 and CaNbN 2

P. Ordejón, R. Weht, E. Canadell, 2000 .

Molecular magnetism in closo-azadodecaborane supericosahedrons

O. Oña, R. Notario, G. Massaccesi, 2015 .