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Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo (Pip-Phe), cyclo (Pro-Phe) and their N-methyl derivatives
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- Conference Paper
- C3
- open access
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants
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Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics
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Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
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- Conference Paper
- C3
- open access
Modeling citronellal cyclization in Cu3BTC2 and UiO-66
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- Conference Paper
- C3
- open access
QM Metadynamics study on peptide deamidation
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QM metadynamics study on asparagine deamidation in proteins
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
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- Conference Paper
- C3
- open access
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites
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DFT-based elucidation of asparagine deamidation in peptides
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The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison
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The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison
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- Conference Paper
- C3
- open access
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective
(2009) -
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
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Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
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Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates
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ENDOR and HYSCORE Analysis and DFT-Assisted Identification of the Third Major Stable Radical in Sucrose Single Crystals X-Irradiated at Room Temperature
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Reversibility from DFT-based reactivity indices: intramolecular side reactions in the polymerization of poly(vinyl chloride)
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Magnetic linear response properties calculations with Gaussian and augmented-plane-wave method
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Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions : bromide versus hydride
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A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions
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Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
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Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis
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DFT study on the propagation kinetics of free-radical polymerization of alpha–substituted acrylates
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- Conference Paper
- C3
- open access
Elucidation of radiation-induced processes using DFT calculations
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- Conference Paper
- C1
- open access
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method
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- Conference Paper
- C3
- open access
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study
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- Conference Paper
- C3
- open access
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results
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- Conference Paper
- C3
- open access
Deactivation of the catalyst during the MTO process from a molecular modeling perspective
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- Conference Paper
- C3
- open access
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins
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- Conference Paper
- C3
- open access
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method
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- Conference Paper
- C3
- open access
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment
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- Conference Paper
- C3
- open access
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations
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- Conference Paper
- C3
- open access
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective
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- Conference Paper
- C3
- open access
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?
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- Conference Paper
- C3
- open access
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5
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- Conference Paper
- C3
- open access
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool co-catalyst in methanol-to-olefin conversion
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- Conference Paper
- C3
- open access
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals
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- Conference Paper
- C3
- open access
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters
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- Conference Paper
- C3
- open access
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices
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Theoretical insights on methylbenzene side-chain growth in ZSM-5 zeolites for methanol-to-olefin conversion
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The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: a molecular modeling study
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- Conference Paper
- C3
- open access
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents
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- Conference Paper
- C1
- open access
Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons
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Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
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- Conference Paper
- C3
- open access
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory
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- Conference Paper
- C3
- open access
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites
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- Conference Paper
- C3
- open access
A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates
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- Conference Paper
- C3
- open access
Normal modes in partially optimized molecular systems: the Mobile Block Hessian (MBH) approach
(2008) -
- Conference Paper
- C3
- open access
On the development of a partial vibrational analysis within a QM/MM approach
(2008) -
- Conference Paper
- C3
- open access
An efficient approach for the calculation of frequencies in macromolecules
(2008) -
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals
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Radiation-induced defects in sucrose single crystals, revisited: a combined electron magnetic resonance and density functional theory study
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Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting
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Theoretical investigation of silica nanoparticles in zeolite aggregation
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Formation mechanisms for new zeolite materials from a molecular modeling perspective
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Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods
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Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study
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- Conference Paper
- C3
- open access
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks
(2008) p.137-137 -
Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice
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Synthesis of tricyclic phosphonopyrrolidines via IMDAF: Experimental and theoretical investigation of the observed stereoselectivity
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Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion
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A complete catalytic cycle for supramolecular methanol-to-olefins conversion by linking theory with experiment
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Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms
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Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K
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Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
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ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks
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MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations
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An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities
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A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons
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First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals
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Experimental and computational study of the conrotatory ring opening of various 3-chloro-2-azetines
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- Journal Article
- A1
- open access
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study
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Identification and conformational study of stable radiation-induced defects in sucrose single crystals using density functional theory calculations of electron magnetic resonance parameters
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MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth
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Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments
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Combined electron magnetic resonance and density functional theory study of 10 K x-irradiated beta-D-Fructose single crystals
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- Journal Article
- A1
- open access
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors
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Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations
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Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles
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- Journal Article
- A1
- open access
Surface segregation in CuPt alloys by means of an improved modified embedded atom method
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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Vibrational modes in partially optimized molecular systems
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Tackling the methanol-to-olefin problem through theoretical calculations : direct mechanisms vs. hydrocarbon pool model
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Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values
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Refinement of the supramolecular concept in methanol-to-olefin catalysis
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Modeling elementary reactions in coke formation from first principles
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Electrophilicity and nucleophilicity index for radicals
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Four-membered heterocycles with a carbon-heteroatom exocyclic double bond at the 3-position: Puckering potential and thermodynamic properties
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Ab initio study of free-radical polymerization: Defect structures in poly(vinyl chloride)
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The rise and fall of direct mechanisms in methanol-to-olefin catalysis: An overview of theoretical contributions
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Global DFT-based reactivity indicators: An assessment of theoretical procedures in zeolite catalysis
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Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
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Density functional theory study of free-radical polymerization of Acrylates and methacrylates: Structure-reactivity relationship
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Zeolite shape-selectivity in the gem-methylation of aromatic hydrocarbons
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Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions
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Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals
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Novel synthesis of 3,4-diaminobutanenitriles and 4-amino-2-butenenitriles from 2-(cyanomethyl)aziridines through intermediate aziridinium salts: An experimental and theoretical approach
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Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
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How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons?
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Ab initio study of poly(vinyl chloride) propagation kinetics: Head-to-head versus head-to-tail additions
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Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks
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- Journal Article
- A1
- open access
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment
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- Journal Article
- A1
- open access
First-principles calculation of the EPR g tensor in extended periodic systems
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Radiation-induced radicals in alpha-D-glucose : comparing DFT cluster calculations with magnetic resonance experiments
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Ab initio group contribution method for activation energies of hydrogen abstraction reactions
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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Quasiparticle properties in sa density-functional framework
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Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms
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Ab initio rate coefficients for hydrogen abstraction reactions
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Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5
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Theoretical study on elementary reaction steps in the methanol-to-olefin process
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Formation of structural defects in Poly(Vinyl Chloride): a microscopic investigation
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Regio- and stereospecific ring opening of 1,1-dialkyl-2-(aryloxymethyl)aziridinium salts by bromide
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X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models
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Hydrocarbon bond dissociation enthalpies: From substituted aromatics to polyaromatics
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Density functional investigation of high-spin XY (X = Cr, Mo, W and Y = C, N, O) molecules
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Unexpected four-membered over six-membered ring formation during the synthesis of azaheterocyclic phosphonates: Experimental and theoretical evaluation
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Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization
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Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols
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An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene
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Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process
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Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint
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Reaction of electrophilic allyl halides with amines: A reinvestigation
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The Rh-ligand bond: RhX (X = C, N, O, F, P and Cl) molecules
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X- (X = O, S, Se) ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models
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Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons
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An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities
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Ab initio study of free-radical polymerization: Polyethylene propagation kinetics
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Applicability of the hindered rotor scheme to the puckering mode in four-membered rings
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Study of rhamnose radicals in the solid state adopting a density functional theory cluster approach
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Q-band EPR and ENDOR of low temperature X-irradiated beta-D-fructose single crystals
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What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process?
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The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data
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Elementary reactions in the MTO process: are we finally on the right track?
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Theoretical study on the effect of methylene functionalization in zeolites
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Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process
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Theoretical study on elementary reactions in the methanol-to-olefin process
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- Journal Article
- A1
- open access
Discrete approach to self-consistent GW calculations in an electron gas
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- Conference Paper
- C1
- open access
First-principles calculation of EPR parameters in extended periodic systems
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Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
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How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?
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Ab initio EPR study of S-3(-) and Se-3(-) defects in alkali halides
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Comparative study of kinetics and reactivity indices of free radical polymerization reactions
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Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?
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Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations
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N-alkenyl-2-aziridinylmethyl radicals and N-alkenylaminyl radicals in cascade cyclizations to pyrrolizidines and indolizidines
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Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y=O, S and Se) defects in alkali halides
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DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites
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Ab initio study of free-radical polymerizations: Cost-effective methods to determine the reaction rates
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Rules for generating conformers and their relative energies in n-alkanes with a heteroelement O or S: Ethers and alcohols, or sulfides and thiols
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Modeling elementary reactions in coke formation from first principles
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Calculations of hydrocarbon bond dissociation energies in a computationally efficient way
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Modeling elementary reactions in coke formation from first principles
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Experimental and theoretical electron magnetic resonance study on radiation-induced radicals in alpha-L-sorbose single crystals
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Density functional theory investigation of S-2(-) in KCl: evidence for the existence of a di-vacancy site
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- Journal Article
- A1
- open access
Density functional theory as a tool for the structure determination of radiation-induced bioradicals
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Efficient use of bifunctional acid-base properties for alkylammonium formation in amine-substituted zeolites
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Ab initio group contribution method for activation energies for radical additions
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Reactivity indices for radical reactions involving polyaromatics
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Evaluation of different model space approaches based on DFT to examine the EPR parameters of a radiation-induced radical in solid-state alpha-glycine
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DFT-EPR study of radiation-induced radicals in alpha-D-glucose
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Reactivity and aromaticity of polyaromatics in radical cyclization reactions
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- Journal Article
- A1
- open access
Ab initio investigation of electron paramagnetic resonance parameters of S-2(-), SSe-, and Se-2(-) radicals in alkali halides
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Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms
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Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions
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Ab initio study on elementary radical reactions in coke formation
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Nuclear symmetry energy and the neutron skin in neutron-rich nuclei
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Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons
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Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity
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Application of molecular cluster models to study the amino acid L-alpha-alanine and its derived radicals in the crystalline state
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Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes using internal rotations
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Saturation of nuclear matter and short-range correlations
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Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems
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- Journal Article
- A1
- open access
Density-functional study of S-2(-) defects in alkali halides
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The electronegativity equalization method, I : parametrization and validation for atomic charge calculations
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Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions.
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Compton scattering on the proton and light nuclei in the Delta-resonance region
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Effects of self-consistency in a Green's function description of saturation in nuclear matter
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Microscopic study of exchange-correlation functionals in DFT by using Green's function perturbation techniques
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Self-consistent solution of Dyson's equation up to second order for open-shell atomic systems
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Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III)
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Ab initio studies of thermal syn-elimination reactions in carbonates: Effect of structure on reactivity
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Thermodegradable polycarbonates: Effect of substituents on the degradation temperature
(2002) E-POLYMERS. -
Micropatterning of polyurethanes with lasers.
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Tentative structures for the radiation-induced radicals in crystalline beta-D-fructose using density functional theory.
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Coherent Compton scattering on light nuclei in the Delta-resonance region - art. no. 014613.
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The kinetics of cyclization reactions on polyaromatics from first principles.
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Improved lower bounds for the ground-state energy of many-body systems
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- Journal Article
- A1
- open access
Ï…-representability of one-body density matrices
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Reply to 'Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model"'
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Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II).
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Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation.
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Density functional calculations on alanine-derived radicals: Influence of molecular environment on EPR hyperfine coupling constants.
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Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates.
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Self-consistent solution of Dyson's equation up to second order for atomic systems.
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Ab initio study of radical addition reactions : addition of a primary ethylbenzene radical to ethene (I)
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Ab initio study of radical addition reactions: addition of a primary ethyl-benzene radical to ethene (I).
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Radiative proton-deuteron capture in a gauge invariant relativistic model
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Production of e(+)e(-) pairs in proton-deuteron capture to He-3.
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Single-particle properties in self-bound systems.
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Center-of-mass effects on the quasihole spectroscopic factors in the O-16(e,e ' p) reaction.
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Electroinduced two-nucleon knockout and correlations in nuclei
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Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix.
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Nucleon-nucleon correlations and the Coulomb Displacement Energy.
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Long-range correlations in finite nuclei: Comparison of two self-consistent treatments.
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Systematic study of Coulomb distortion effects in exclusive (e,e'p) reactions.
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Multinucleon mechanisms in (gamma,N) and (gamma,NN) reactions - Reply.
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Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system.
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Single-particle properties in an exactly solvable A-body system.
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Exclusive (e,e'p) reaction at high missing momenta.
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Pion photoproduction through the Delta resonance region: Relativistic versus non-relativistic unitary models.
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SHORT-RANGE CORRELATIONS IN (E,E'P) AND (E,E'PP) REACTIONS ON COMPLEX NUCLEI.
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2-BODY CURRENTS IN INCLUSIVE ELECTRON-SCATTERING.
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2-NUCLEON KNOCKOUT CONTRIBUTIONS TO THE C-12(E,E'P) REACTION IN THE DIP AND DELTA(1232) REGIONS.
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ON MESON-EXCHANGE AND DELTA-ISOBAR CURRENTS IN THE 2-NUCLEON PHOTOABSORPTION MECHANISM.
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Effects of the final-state interaction in (gamma, Pn) and (gamma pp) processes.
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EFFECTS OF MESON-EXCHANGE CURRENTS ON THE ((E)OVER-RIGHT-ARROW, E'P) STRUCTURE FUNCTIONS.
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MULTINUCLEON MECHANISMS IN (GAMMA,N) AND (GAMMA-NN) REACTIONS.
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ABSORPTION MECHANISMS IN PHOTON-INDUCED 2-BODY KNOCKOUT.
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ON THE RELATIONSHIP BETWEEN SINGLE-PARTICLE OVERLAP FUNCTIONS, NATURAL ORBITALS AND THE ONE-BODY DENSITY-MATRIX FOR MANY-FERMION SYSTEMS.
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PROTON HOLE STATES IN PB-208, STUDIED BY MEANS OF A SELF-CONSISTENT SOLUTION OF THE 2ND-ORDER DYSON EQUATION FOR SINGLE-PARTICLE PROPAGATORS.
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FRAGMENTATION OF SINGLE-PARTICLE STRENGTH IN SPHERICAL OPEN-SHELL NUCLEI - APPLICATION TO THE SPECTRAL FUNCTIONS IN ND-142.
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MESON EXCHANGE CURRENTS AND HIGH-RESOLUTION (GAMMA,P) REACTIONS.
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DO PROTON NEUTRON PAIRS BEHAVE LIKE QUASIDEUTERONS IN THE PHOTOABSORPTION PROCESS.
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Occupation numbers in a shell-model approach.
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g-Boson excitations in the interacting boson model
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Photonuclear Reactions Progress Report 1991-1992. Research Summaries of the '1992 Gordon Research Conference on Photonuclear Reactions' (Tilton, NH, USA, August 10-14, 1992) Ed. Saskatchewan Accelerator Laboratory, Saskatoon, Canada (1992), 169.
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Do proton-neutron pairs behave like quasideuterons in the photoabsorption process ? Phys. Lett., B291, (1992), 213.
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Meson exchange currents and high-resolution (y,p) reactions. Phys. Rev., C46, (1992), R829.
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Reply to 'Comment on multinucleon mechanisms in (y,N) and (y,NN) reactions'. Phys. Rev. C54 ( 1996) 3313.
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Exclusive (e,e'p) reactions at high missing momenta. Phys. Rev. C54 ( 1996) 1322.
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Single-particle properties in an exactly solvable A-body system. Z.Phys. A355(1996) 107.
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Short-range correlations in (e.e'p) and (e,e'pp) reactions on complex nuclei. Phys. Lett. B35O &1995), 1.
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Pion photoproduction through the A resonance region: relativistic versus non relativistic unitary models. Nucl. Phys. A595 (1995), 219.
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Two-body currents in inclusive electron scattering. Phys. Revev. C51 (1995), 2664.