| Artículo | 2024 |
Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view.
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2024 |
Application of the flexible and polarisable hydration ion model to study Th(IV) aqueous solutions
|
MOLECULAR PHYSICS |
| Artículo | 2024 |
Stability and performance of BTC-based MOFs for environmental applications
|
JOURNAL OF SOLID STATE CHEMISTRY |
| Artículo | 2024 |
Toward a realistic theoretical electronic spectra of metal aqua ions in solution: The case of Ce ( H 2 O ) n 3 + using statistical methods and quantum chemistry calculations
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2023 |
Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2022 |
A coupled EXAFS–molecular dynamics study on PuO2+ and NpO2+ hydration: the importance of electron correlation in force-field building
|
INORGANIC CHEMISTRY |
| Artículo | 2022 |
On the adsorption properties and applications of mixed-linker MOFs based on HKUST-1
|
JOURNAL OF SOLID STATE CHEMISTRY |
| Artículo | 2022 |
Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons
|
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES |
| Ponencia | 2021 |
Desarrollo de hidrogeles biopoliméricos a partir de colágeno de cerdo para su uso en Ingeniería de Tejidos
|
Proceedings from the 25th International Congress on Project Engineering. Comunicaciones presentadas al XXV Congreso Internacional de Ingeniería de Proyectos, celebrado en Alcoy del 6 al 9 de julio de 2021. |
| Artículo | 2021 |
Hydration of heavy alkaline-earth cations studied by molecular dynamics simulations and X-ray absorption spectroscopy.
|
INORGANIC CHEMISTRY |
| Artículo | 2020 |
A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
|
JOURNAL OF MOLECULAR LIQUIDS |
| Artículo | 2020 |
Combining EXAFS and computer simulations to refine the structural description of actinyls in water
|
MOLECULES |
| Artículo | 2019 |
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2019 |
A QTAIM and DFT study of the dizinc bond in non-symmetric [CpZn2Ln] complexes
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY |
| Artículo | 2019 |
A theoretical study of the bonding capabilities of the zinc-zinc double bond
|
International Journal of Quantum Chemistry |
| Artículo | 2019 |
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations
|
INORGANIC CHEMISTRY |
| Artículo | 2019 |
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
|
MOLECULAR PHYSICS |
| Artículo | 2018 |
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 2018 |
Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
|
INORGANIC CHEMISTRY |
| Artículo | 2018 |
The dizinc bond as a ligand: A computational study of elongated dizinc bonds
|
INORGANICA CHIMICA ACTA |
| Artículo | 2017 |
Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2017 |
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
|
JOURNAL OF PHYSICAL CHEMISTRY C |
| Artículo | 2017 |
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2016 |
A hydrated ion model of [UO2](2+) in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2016 |
Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)(3) clusters
|
JOURNAL OF MOLECULAR LIQUIDS |
| Artículo | 2016 |
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
|
JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
| Artículo | 2015 |
Hydration of Two Cisplatin Aqua-Derivatives Studied by Quantum Mechanics and Molecular Dynamics Simulations
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| Artículo | 2015 |
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2014 |
Collecting high-order interactions in an effective pairwise intermolecular potential using the hydrated ion concept: The hydration of Cf3+
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2014 |
Understanding the Role of the Cosolvent in the Zeolite Template Function of Imidazolium-Based Ionic Liquid
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2013 |
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2013 |
Hydration of Cisplatin Studied by an Effective Ab Initio Pair Potential Including Solute-Solvent Polarization
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| Ponencia | 2013 |
Impact of the number of fitted Debye-Waller factors on EXAFS fitting
|
15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15) |
| Capítulo | 2013 |
Molecular Structure of Solvates and Coordination Complexes in Solution as Determined with EXAFS and XANES
|
Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications |
| Artículo | 2012 |
Axial structure of the Pd(II) aqua ion in solution
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 2012 |
Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2011 |
Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2011 |
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
|
JOURNAL OF CHEMICAL PHYSICS |
| Editorial | 2011 |
Theoretical and computational chemistry in Spain
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2010 |
A theoretical study of the hydrogen bond donor capability and co-operative effects in the hydrogen bond complexes of the diaza-aromatic betacarbolines
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2010 |
An Ab Initio Molecular Dynamics Study on the Hydrolysis of the Po(IV) Aquaion in Water
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Ponencia | 2010 |
Molecular solids of actinide hexacyanoferrate: Structure and bonding
|
IOP Conference Series-Materials Science and Engineering |
| Artículo | 2010 |
Solving the Hydration Structure of the Heaviest Actinide Aqua Ion Known: The Californium(III) Case
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
| Artículo | 2009 |
Characterizing Pt-Derived Anticancer Drugs from First Principles: The Case of Oxaliplatin in Aqueous Solution
|
CHEMPHYSCHEM |
| Artículo | 2009 |
Coupling CP-MD Simulations and X-ray Absorption Spectroscopy: Exploring the Structure of Oxaliplatin in Aqueous Solution
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2009 |
General Quantum-Mechanical Study on the Hydrolysis Equilibria for a Tetravalent Aquaion: The Extreme Case of the Po(IV) in Water
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2009 |
Opposite effects of successive hydration shells on the aqua ion structure of metal cations
|
MOLECULAR SIMULATION |
| Artículo | 2008 |
A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2008 |
Aqueous Pd-II and Pt-II: Anionic hydration revealed by Car-Parrinello simulations
|
CHEMPHYSCHEM |
| Artículo | 2008 |
Experimental and theoretical studies on the asymmetric cyanosilylation of C-2-symmetric hydrazones
|
TETRAHEDRON-ASYMMETRY |
| Artículo | 2008 |
Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| Artículo | 2008 |
Po(IV) hydration: A quantum chemical study
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2008 |
Structural effects of Cu(II)-coordination in the octapeptide region of the human prion protein
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Artículo | 2007 |
Combined experimental and theoretical approach to the study of structure and dynamics of the most inert aqua ion [Ir(H2O)(6)](3+) in aqueous solution
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2007 |
Coupling md simulations and x-ray absorption spectroscopy to study ions in solution
|
COMPUTATION IN MODERN SCIENCE AND ENGINEERING. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL METHODS IN SCIENCE AND ENGINNERING 2007 |
| Artículo | 2007 |
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2007 |
Molecular dynamics Simulations of Cu(II) and the PHGGGWGQ octapeptide
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2007 |
Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
|
JOURNAL OF ELECTROANALYTICAL CHEMISTRY |
| Ponencia | 2007 |
The aquation of Po(IV): A quantum chemical study
|
COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B |
| Artículo | 2006 |
An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probes
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 2006 |
Analysis of main factors determining the prediction of stabilization energies of halide-water clusters
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2006 |
Hydration structure and dynamic properties of the square planar Pt(II) aquaion compared to the Pd(II) case
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2006 |
Ligand field effects on the aqueous Ru(III)/Ru(II) redox couple from an all-atom density functional theory perspective
|
JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
| Artículo | 2006 |
The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2006 |
The interplay of the 3d(9) and 3d(10)L electronic configurations in the copper K-edge XANES spectra of Cu(II) compounds
|
JOURNAL OF SYNCHROTRON RADIATION |
| Artículo | 2006 |
The solvation of bromide anion in acetonitrile: a structural study based on the combination of theoretical calculations and X-ray absorption spectroscopy
|
MOLECULAR SIMULATION |
| Editorial | 2006 |
Theoretical chemistry of metal and single ions in solutions
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2005 |
Ab initio x-ray absorption study of copper K-edge XANES spectra in Cu(II) compounds
|
PHYSICAL REVIEW B |
| Artículo | 2005 |
How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. N-15 and O-17 nuclear shielding in water and in acetone
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2005 |
How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2004 |
A molecular dynamics study on Rh3+ hydration: development and application of a first principles hydrated ion-water interaction potential
|
THEORETICAL CHEMISTRY ACCOUNTS |
| Artículo | 2004 |
Nature of metal binding sites in Cu(II) complexes with histidine and related N-coordinating ligands, as studied by EXAFS
|
INORGANIC CHEMISTRY |
| Revisión | 2004 |
Studies on stereoselective [2+2] cycloadditions between N,N-dialkylhydrazones and ketenes
|
CHEMISTRY-A EUROPEAN JOURNAL |
| Artículo | 2004 |
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2004 |
Understanding the hydration structure of square-planar aquaions: The [Pd(H2O)(4)](2+) case
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2003 |
Carbon and stainless steel in solutions of lithium nitrate in ammonia at moderate temperatures
|
MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION |
| Artículo | 2003 |
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2003 |
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2002 |
Analysis of the opposite solvent effects caused by different solute cavities on the metal-water distance of monoatomic cation hydrates
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Revisión | 2002 |
Development of first-principles interaction model potentials. An application to the study of the bromide hydration
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2002 |
Exploring the capabilities of X-ray absorption spectroscopy for determining the structure of electrolyte solutions: Computed spectra for Cr3+ or Rh3+ in water based on molecular dynamics
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 2002 |
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2002 |
Preferential solvation of Ca2+ in aqueous solutions containing ammonia: A molecular dynamics study
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 2001 |
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
|
PHYSICAL REVIEW B |
| Artículo | 2001 |
Geometry and hydration structure of Pt(II) square planar complexes [Pt(H2O)(4)](2+) and [PtCl4](2-) as studied by X-ray absorption spectroscopies and quantum-mechanical computations
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 2001 |
Influence of sodium ions on the dynamics and structure of single-stranded DNA oligomers: A molecular dynamics study
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Capítulo | 2001 |
Modelización molecular
|
Química teórica y computacional |
| Artículo | 2001 |
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3+ aqueous solution case
|
PHYSICAL REVIEW B |
| Artículo | 2001 |
Solvent effects on nuclear shieldings: Continuum or discrete solvation models to treat hydrogen bond and polarity effects?
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 2000 |
Coupling a polarizable water model to the hydrated ion-water interaction potential: A test on the Cr3+ hydration
|
JOURNAL OF CHEMICAL PHYSICS |
| Ponencia | 2000 |
Estudio estadístico de disoluciones acuosas conteniendo iones metálicos de alta carga
|
Coloides e interfases : estado líquido |
| Artículo | 2000 |
Importance of multiple-scattering phenomena in XAS structural determinations of [Ni(CN)(4)](2-) in condensed phases
|
INORGANIC CHEMISTRY |
| Artículo | 2000 |
Theoretical study of the microsolvation of the bromide anion in water, methanol, and acetonitrile: Ion-solvent vs solvent-solvent interactions
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 2000 |
Unusual spectroscopic behaviour of the carbonyl and carbon-carbon double-bond groups in the infrared spectra of simple nitroenaminoketone derivatives
|
CHEMICAL PHYSICS LETTERS |
| Artículo | 2000 |
X-ray absorption spectroscopy study of the In-solution structure of Ni2+, Co2+, and Ag+ solvates in acetonitrile including multiple scattering contributions
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 1999 |
Electrophilic and nucleophilic reactivities of the azomethine carbon of SAMP-hydrazones: Stereoselective synthesis of gamma-amino ketone derivatives
|
JOURNAL OF ORGANIC CHEMISTRY |
| Artículo | 1999 |
First-principles ion-water interaction potentials for highly charged monatomic cations. Computer simulations of Al3+, Mg2+, and Be2+ in water
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 1999 |
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 1998 |
A molecular dynamics study of the Cr3+ hydration based on a fully flexible hydrated ion model
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 1998 |
Dynamics of a highly charged ion in aqueous solutions: MD simulations of dilute CrCl3 aqueous solutions using interaction potentials based on the hydrated ion concept
|
JOURNAL OF PHYSICAL CHEMISTRY B |
| Artículo | 1998 |
Molecular structure determination by EXAFS of [Y(NCS)(6)](3-) units in solid state and in solution. A comparison with density functional theory calculations
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Letter | 1998 |
Response to "Comment on 'Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in water'"
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 1998 |
Second hydration shell single scattering versus first hydration shell multiple scattering in M(H2O)(6)(3+) EXAFS spectra
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 1997 |
An experimental and theoretical study on the prototropic equilibria of the four carboline isomers
|
JOURNAL OF ORGANIC CHEMISTRY |
| Artículo | 1997 |
EXAFS study of the hydration structure of Ga3+ aqueous solution. Comparison of data from two laboratories
|
JOURNAL DE PHYSIQUE IV |
| Artículo | 1997 |
Study of the Ag+ hydration by means of a semicontinuum quantum-chemical solvation model
|
JOURNAL OF PHYSICAL CHEMISTRY A |
| Artículo | 1996 |
Application of the hydrated ion concept for modeling aqueous solutions containing highly charged ions: A Monte Carlo simulation of Cr3+ in water using an ab initio intermolecular potential
|
Journal of physical chemistry |
| Artículo | 1996 |
EXAFS investigation of inner- and outer-sphere chloroaquo complexes of Cr3+ in aqueous solutions
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 1996 |
Examining the influence of the [Zn(H2O)(6)](2+) geometry change on the Monte Carlo simulations of Zn2+ in water
|
JOURNAL OF CHEMICAL PHYSICS |
| Artículo | 1996 |
Role of geometrical relaxation in solution of simple molecules exhibiting anomeric effects
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1995 |
An ab-initio mc-scf study of the solvent effects in polar and nonpolar [2+2]-cycloadditions
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1995 |
Calculation of the weights of resonance structures of molecules in solution
|
Journal of physical chemistry |
| Artículo | 1995 |
Design of an exafs cell for measurements of ionic-solutions in a wide-range of concentrations and in highly acidic media
|
Physica. B, Condensed Matter |
| Artículo | 1995 |
Determination of the second hydration shell of Cr3+ and Zn2+ in aqueous solutions by extended x-ray absorption fine structure
|
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS |
| Artículo | 1995 |
EXAFS investigation of the 2nd hydration shell of metal-cations in dilute aqueous-solutions
|
Physica. B, Condensed Matter |
| Artículo | 1994 |
Geometrical structure of the cis-isomers and transisomers of 1,2-dihaloethylenes and the energies of their chemical-equilibrium in solution
|
CHEMICAL PHYSICS LETTERS |
| Nota | 1994 |
Liquid exafs cells for measurements in transmission and fluorescence mode of corrosive samples
|
REVIEW OF SCIENTIFIC INSTRUMENTS |
| Artículo | 1994 |
Natural polyelectron population analysis
|
International Journal of Quantum Chemistry |
| Artículo | 1993 |
An MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene
|
Journal of the Chemical Society Perkin Transactions 2 |
| Artículo | 1993 |
Calculation of solvatochromic shifts using mc-scf theory - the n-pi-asterisk transition of acetone
|
CHEMICAL PHYSICS LETTERS |
| Artículo | 1993 |
Examination of the hund rule in closed-shell systems: investigation of spin correlation effects
|
International Journal of Quantum Chemistry |
| Artículo | 1993 |
Recovering the concept of the hydrated ion for modeling ionic solutions: A Monte Carlo study of Zn2+ in water
|
Journal of physical chemistry |
| Artículo | 1993 |
Solvent effects on molecular geometries and isomerization processes - A study of push-pull ethylenes in solution
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
| Artículo | 1992 |
Experimental evidence by EXAFS of the second hydration shell in dilute solutions of C3+
|
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS |
| Artículo | 1992 |
Investigating the possibility of simultaneously finding an electron-hole and an electron-pair in a molecule: delocalization, competition of ionic vs covalent character, and related effects in push-pull ethylenes
|
International Journal of Quantum Chemistry |
| Letter | 1992 |
Theoretical suggestion for the Zn2+(H2O) formation
|
Journal of physical chemistry |
| Artículo | 1992 |
Three-center four-electron bonds and their indices
|
CHEMICAL PHYSICS LETTERS |
| Artículo | 1991 |
AM1 study of a beta-carboline set. Part III: Substituent effects
|
Journal of the Chemical Society Perkin Transactions 2 |
| Artículo | 1991 |
Effects of the solvent reaction field on the geometrical structures of hexahydrate metallic cations
|
Journal of physical chemistry |
| Artículo | 1991 |
Theoretical approach to the solvation of nitroenamines and the influence of solvation on isomeric equilibria
|
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS |
| Artículo | 1991 |
Theoretical-study of simple push-pull ethylenes in solution
|
Journal of Physical Organic Chemistry |
| Artículo | 1990 |
A theoretical approach to the vibrational analysis of the nitroenamine system
|
Journal of the Chemical Society Perkin Transactions 2 |
| Artículo | 1990 |
AM1 study of a beta-carboline set .2. Pyrrole-n deprotonated species
|
Journal of the Chemical Society. Perkin transactions. II |
| Artículo | 1990 |
AM1 study of a beta-carboline set: Structural-properties and potential reactivity
|
Journal of the Chemical Society. Perkin transactions. II |
| Artículo | 1990 |
Electron-pair distributions in the c = c double-bond - effects of a push-pull substitution
|
Journal of physical chemistry |
| Artículo | 1990 |
H-2 chemisorption on IR-4 clusters - a HFS-LCAO study
|
CHEMICAL PHYSICS LETTERS |
| Artículo | 1990 |
Mndo and am1 estimation of the electrostaci , induction and dispersion contributions to the solvation energy by a continuum model
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1990 |
Spectral properties and isomerism of nitro enamines. Part 2. 3-amino-2-nitrocrotonic esters
|
Journal of the Chemical Society Perkin Transactions 2 |
| Artículo | 1989 |
Effect of diffuse functions on the potential-energy surfaces of the alkylation reactions OH-+CH3F-]OHCH3+F-, CH3-+CH3F-]CH3CH3+F-, H2CCHO-CH3F-]H2CCHOCH3+F-
|
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II |
| Artículo | 1989 |
Theoretical estimation of rotational barriers around the double-bond of push-pull ethylenes in solution
|
Journal of Chemical Research |
| Artículo | 1988 |
MNDO/H and AM1 studies of nitro-enamines with intramolecular hydrogen-bonds
|
Journal of the Chemical Society. Perkin transactions. II |
| Artículo | 1987 |
Abinitio study of stable bis(carbon dioxide)molybdenum complexes
|
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS |
| Artículo | 1987 |
Theoretical study on the hydroxide ion addition to esters
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1987 |
Theoretical-study of the alkylation of the acetaldehyde enolate
|
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE |
| Artículo | 1987 |
Theoretical-study of the different coordination modes of copper-carbon dioxide complex
|
Journal of physical chemistry |
| Artículo | 1986 |
Electrostatic interactions as a factor in the determination of the homo in the liquid-state
|
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE |
| Artículo | 1986 |
Kinetic stability in tetrahedral intermediates of anionic esters - a theoretical-study
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1986 |
Specific interactions as a factor in the determination of the homo in the liquid-state
|
NOUVEAU JOURNAL DE CHIMIE-NEW JOURNAL OF CHEMISTRY |
| Artículo | 1986 |
Stereoelectronic effect in tetrahedral intermediate of the basis hydrolysis of esters
|
ANALES DE QUIMICA SERIE A-QUIMICA FISICA Y QUIMICA TECNICA |
| Artículo | 1986 |
The 2nd step of the bac2 mechanism for neutral esters - a theoretical-study
|
Journal of the Chemical Society. Perkin transactions. II |
| Artículo | 1985 |
Ionpit - a full implementation of pitzers ion interaction treatment
|
Computers & Chemistry |
| Artículo | 1985 |
Protonation of nitrogen-containing bases in solution: Continuum vs. discrete-continuum models for aqueous solutions
|
Journal of physical chemistry |
| Artículo | 1985 |
Water molecule migration in walden inversion reaction
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Artículo | 1982 |
Activity-coefficients of zinc-chloride in the presence of lithium, sodium, and magnesium perchlorates, and magnesium-nitrate in aqueous-solution at 25-degrees-c
|
JOURNAL OF SOLUTION CHEMISTRY |
