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Articles with an Open Access version (http://biblio.ugent.be)
STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations , , Journal of Chemical Information and Modeling (JCIM) , 65(19), pp. 10445-10464 , 2025 Electrically Switchable Multi-Stable Topological States Enabled by Surface-Induced Frustration in Nematic Liquid Crystal Cells , , Advanced Materials , 37, 12, 2414675 , 2025 Formaldehyde-Mediated Initial Carbon–Carbon Bond Formation in Zeolite-Catalyzed Methanol-to-Hydrocarbon Conversion , , JACS (Journal of the American Chemical Society) , 147, 28, 24719–24733 , 2025 Artificial Intelligence Paradigms for Next-Generation Metal–Organic Framework Research , , JACS (Journal of the American Chemical Society) , 147, 27, 23367–23380 , 2025 Maximizing Porosity and Water Sorption in Covalent Organic Frameworks via β-Ketoenamine Linkages , , SMALL , e08046 , 2025 Simple Molecular Model for Hydrate Silicate Ionic Liquids, a Realistic Zeolite Precursor , , Chemistry of Materials , 36, 8, 3886-3897 , 2024 Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , , Communications Chemistry , 6, 1, 5 , 2023 Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites , , The Journal of Physical Chemistry C , 127, 48, 23400-23411 , 2023 Engineering of Phenylpyridine- and Bipyridine-Based Covalent Organic Frameworks for Photocatalytic Tandem Aerobic Oxidation/Povarov Cyclization , , ACS Applied Materials & Interfaces , 15, 29, 35092–35106 , 2023 Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials , , Chemistry of Materials , 34, 19, 8561–8576 , 2022 Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation , , ChemPhysChem , 23, 21, e202200740 , 2022 Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions , , Journal of Chemical Information and Modeling (JCIM) , 62, 17, 4162 - 4174 , 2022 Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts , , Journal of Catalysis , 404, 594-606 , 2021 Overview of N-rich antennae investigated in lanthanide-based temperature sensing , , Chemistry - A European Journal , 27 (25), 7214-7230 , 2021 Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring dagger , , Chemical Science , 12, 5682-5687 , 2021 The potential of anthocyanins from blueberries as a natural dye for cotton: A combined experimental and theoretical study , , Dyes and Pigments , 176, 108180 , 2020 Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines , , Macromolecules , 53, 10, 3832-3846 , 2020 N‐rich porous polymer with isolated Tb3+‐ions displays unique temperature dependent behavior through the absence of thermal quenching , , Chemistry - A European Journal , 26 (67), 15596-15604 , 2020 Compact representations of microstructure images using triplet networks , , npj Computational Materials , 6, 156 , 2020 i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations , , Computer Physics Communications , 236, 214-223 , 2019 Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66 , , Chemistry of Materials , 31 (4), 1359-1369 , 2019 Three-Legged Tree Tensor Networks with SU(2) and Molecular Point Group Symmetry , , Journal of Chemical Theory and Computation (JCTC) , 15, 2996-3007 , 2019 A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion , , JACS (Journal of the American Chemical Society) , 141 (37), 14823-14842 , 2019 Permeability of membranes in the liquid ordered and liquid disordered phases , , Nature Communications , 10, 5616 , 2019 Frontiers in Modeling Metal–Organic Frameworks , , Advanced Theory and Simulations , 2, 1900196 , 2019 Effect of Chain Unsaturation and Temperature on Oxygen Diffusion through Lipid Membranes from Simulations , , Advances in Experimental Medicine and Biology , Oxygen Transport to Tissue XL, 399-404 , 2018 Ab initio evaluation of Henry coefficients using importance sampling , , Journal of Chemical Theory and Computation , 14 (12), 6359–6369 , 2018 Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , , ChemPhysChem , 19 (4), 420-429 , 2018 Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks , , Accounts of Chemical Research , 51 (1), 138-148 , 2018 Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , , Journal of Physical Chemistry C , 122, 5, 2734-2746 , 2018 Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , , Nature Communications , 9, 1, 204 , 2018 Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks , , Journal of Computational Chemistry , 39 (16), p. 999-1011 , 2018 How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , , ACS Catalysis , 8, 9579 − 9595 , 2018 On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework , , Chemical Science , 9 (10), 2723-2732 , 2018 Metal-organic and covalent organic frameworks as single-site catalysts , , Chemical Society Reviews , 46 (11), 3134-3184 , 2017 Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , , Chemistry of Materials , 29 (7), 3006–3019 , 2017 Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification , , Journal of Catalysis , 352, 401-414 , 2017 Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions , , Chemical Science , 8 (4), 3098-3108 , 2017 Block product density matrix embedding theory for strongly correlated spin systems , , Physical Review B , 95, 195127 , 2017 Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , , Journal of Catalysis , 345, 53-69 , 2017 Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields , , Journal of Physical Chemistry C , 121 (45), 25309-25322 , 2017 Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3 , , Scientific Reports , 7, 8439 , 2017 Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane , , Journal of Catalysis , 349, 136-148 , 2017 Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations , , Journal of Chemical Theory and Computation (JCTC) , 13 (12), 5861-5873 , 2017 Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy , , Physical Chemistry Chemical Physics (PCCP) , 19 (13), 9075-9085 , 2017 The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions , , Journal of Chemical Theory and Computation (JCTC) , 13 (1), 161–179 , 2017 The remarkable amphoteric nature of defective UiO-66 in catalytic reactions , , ChemCatChem , 9 (12), 2203-2210 , 2017 Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 The Birkhoff theorem for unitary matrices of prime dimension , , Linear Algebra and its Applications , 493 (2016), 455-468 , 2016 On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , , Journal of Catalysis , 340, 227 - 235 , 2016 Cutting the cost of carbon capture: a case for carbon capture and utilization , , Faraday Discussions , 192, 391-414 , 2016 Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , , Journal of Physical Chemistry C , 120 (27), 14934-14947 , 2016 Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , , ChemPhysChem , 17 (21), 3447–3459 , 2016 Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection , , Chemical Science , 7, 5827-5832 , 2016 Read-Green resonances in a topological superconductor coupled to a bath , , Physical Review B , 93 (22), 220503 , 2016 Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents , , Dyes and Pigments , 124 (2016), 249-257 , 2016 Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , , Chemistry of Materials , 28 (16), 5721-5732 , 2016 Mechanical energy storage performance of an aluminum fumarate metal-organic framework , , Chemical Science , 7, 446-450 , 2016 Vibrational fingerprint of the absorption properties of UiO-type MOF materials , , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 Ab initio study of the trapping of polonium on noble metals , , Journal of Nuclear Materials , 472, 35-42 , 2016 Error estimates for density-functional theory predictions of surface energy and work function , , Physical Review B , Vol. 94, Iss. 23 — 15 December 2016 , 2016 Origin of highly active metal–organic framework catalysts: defects? Defects! , , Dalton Transactions , 45, 4090-4099 , 2016 Solving the Christoffel equation: phase and group velocities , , Computer Physics Communications , 207, 445–451 , 2016 The ReaxFF reactive force-field: development, applications and future directions , , npj Computational Materials , 2, 15011 , 2016 Is the error on first-principles volume predictions absolute or relative? , , Computational Materials Science , 117, 390-396 , 2016 Eigenvalue-based method and form-factor determinant representations for integrable XXZ Richardson-Gaudin models , , Physical Review B , 91 (15), 155102 , 2015 Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , , Energy & Environmental Science , 8, 2480-2491 , 2015 The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting , , Journal of Molecular Catalysis A: Chemical , Vol. 406, 106-113 , 2015 The Dicke model as the contraction limit of a pseudo-deformed Richardson-Gaudin model , , Journal of Physics Conference Series , 597, UNSP 012025 , 2015 Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature , , Journal of Nuclear Materials , 458, 288-295 , 2015 Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , , Journal of Catalysis , 328, 186-196 , 2015 Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks , , Journal of Catalysis , 331, 1-12 , 2015 Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions , , Journal of Chemical Physics , 143 (10), 104106 , 2015 Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , , CrystEngComm , 17 (2), 395-406 , 2015 Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework , , Journal of Physical Chemistry C , 119, 23752-23766 , 2015 Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , , Chemistry - A European Journal , 21 (26), 9385-9396 , 2015 Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer , , Polymer Chemistry , 6, 514-518 , 2015 Advances in theory and their application within the field of zeolite chemistry , , Chemical Society Reviews , Vol. 44 , 7044-7111 , 2015 QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input , , Journal of Computational Chemistry , 36, 13, 1015–1027 , 2015 Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , , Dyes and Pigments , 102, 241-250 , 2014 Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 Vanadium Metal-Organic Frameworks: Structures and Applications , , New Journal of Chemistry , 38, 1853-1867 , 2014 The density matrix renormalization group for ab initio quantum chemistry , , European Physical Journal D , 68 (9), 272 , 2014 Solved? The reductive radiation chemistry of alanine , , Physial Chemistry Chemical Physics , 16(6), 2475-2482 , 2014 Ab initio based thermal property predictions at a low cost: An error analysis , , Physical Review B , 89, 014304 , 2014 CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry , , Computer Physics Communications , 185 (6), 1501-1514 , 2014 Efficient description of strongly correlated electrons with mean-field cost , , Physical Review B , 89 (20), 201106 , 2014 Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites , , Journal of Catalysis , 317, 1–10 , 2014 Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment , , Journal of Physics: Condensed Matter , 26 (2014), 133001 , 2014 Exact solution of the p(x) + ip(y) pairing Hamiltonian by deforming the pairing algebra , , Physical Review B , 89, 155136 , 2014 First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 Probing pairing correlations in Sn isotopes using Richardson-Gaudin integrability , , Journal of Physics: Conference series , 533, 012058 , 2014 Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals , , Physical Chemistry Chemical Physics (PCCP) , 16 (11), 5061-5065 , 2014 Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al) , , Chemical Communications , 50, 9462-9464 , 2014 The influence of orbital rotation on the energy of closed-shell wavefunctions , , Molecular Physics , 112 (5-6), 853-862 , 2014 Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations , , Physical Chemistry Chemical Physics (PCCP) , 16 (32), 17196-17205 , 2014 A hybrid configuration interaction treatment based on seniority number and excitation schemes , , Journal of Chemical Physics , 141 (24), 244118 , 2014 Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , , Journal of Chemical Physics , 140, 241103 , 2014 Ranking the stars: A refined Pareto approach to computational materials design , , Physical Review Letters , 111 (7), 075501 , 2013 Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow , , Carbohydrate Polymers , 91 (1), 284-293 , 2013 First-principles study of possible shallow donors in ZnAl2 O4 spinel , , Physical Review B , 87 (17), 174101 , 2013 ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , , Journal of Chemical Physics , 138 (7), 07408 , 2013 Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , , Journal of Catalysis , 305, 76-80 , 2013 Covalent immobilization of the Jacobsen catalyst on mesoporous phenolic polymer: a highly enantioselective and stable asymmetric epoxidation catalyst , , Materials Chemistry and Physics , 141 (2013), 967-972 , 2013 Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity , , Computational and Theoretical Chemistry , 1003 (2013), 12-21 , 2013 Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization , , Journal of Catalysis , 305, 118-129 , 2013 The NEGATOR as a Basic Building Block for Quantum Circuits , , Open Systems & Information Dynamics , 20 (1), 1350004 , 2013 Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods , , Physical Review B , 88, 075122 , 2013 Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions , , Physical Review Letters , 108 (21), 213001 , 2012 Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol , , Journal of Chemical Physics , 137 (10), 104506 , 2012 The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes , , Chemical Physics Letters , 545, 138-143 , 2012 Tuning of CeO2 buffer layers for coated superconductors through doping , , Applied Surface Science , 260, 32-35 , 2012 Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models , , Journal of Physical Chemistry C , 116 (1), 490–504 , 2012 Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines , , Journal of Organic Chemistry , 77, 3181-3190 , 2012 Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 , , Journal of Physical Chemistry C , 116 (9), 5499-5508 , 2012 Direct observation of substitutional Ga after ion implantation in Ge by means of extended x-ray absorption fine structure , , Applied Physics Letters , 101 (26), 261904 , 2012 The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene , , Journal of Catalysis , 285 (1) 196-207 , 2012 Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines , , Journal of Organic Chemistry , 77 (7), 3415–3425 , 2012 Assessment of atomic charge models for gas-phase computations on polypeptides , , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 Accuracy of the Faddeev random phase approximation for light atoms , , Physical Review A , 85 (1) 012501 , 2012 Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide , , Journal of Catalysis , 294, 1-18 , 2012 Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system , , Theoretical Chemistry Accounts , 131 (7) 1234-1246 , 2012 Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts , , Journal of Catalysis , 292, 201-212 , 2012 Is the 7/2− 1 isomeric state of 43S spherical? , , Physical Review Letters , 108 (16), 162501 , 2012 Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K , , Physical Chemistry Chemical Physics (PCCP) , 13, 11294-11302 , 2011 A primal-dual semidefinite programming algorithm tailored to the variational determination of the two-body density matrix , , Computer Physics Communications , 182 (6), 1235-1244 , 2011 Variational second order density matrix study of F3−: Importance of subspace constraints for size-consistency , , Journal of Chemical Physics , 134, 054115 , 2011 Variational density matrix optimization using semidefinite programming , , Computer Physics Communications , 182 (9), 2025-2028 , 2011 Faddeev random phase approximation for molecules , , Computer Physics Communications , 182 (9) 1995-1998 , 2011 Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , , Catalysis Today , 177 (1), 12-24 , 2011 A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss , , Journal of Computational Chemistry , 32, 1561-1567 , 2011 Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system , , Physical Review B , 83, 184201 , 2011 The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation , , Chemical Communications , 46, 5085-5087 , 2010 Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , , Journal of Chemical Physics , 133, 231103 , 2010 Diluted manganese on the bond-centered site in germanium , , Applied Physics Letters , 97, 151914 , 2010 Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways , , European Journal of Organic Chemistry , 25, 4920-4931 , 2010 Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion , , Journal of Catalysis , 271 (1), 67-78 , 2010 Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures , , Journal of Physical Chemistry A , 114 (8), 2864–2873 , 2010 Subsystem constraints in variational second order density matrix optimization: Curing the dissociative behavior , , Journal of Chemical Physics , 132, 114113 , 2010 Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series , , Journal of Chemical Physics , 132, 114112 , 2010 Electron penetration into the nucleus and its effect on the quadrupole interaction , , Physical Review A , 81, 032507 , 2010 Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions , , Journal of Organic Chemistry , 75 (3), 885–896 , 2010 Hydrogen Radical Additions to Unsaturated Hydrocarbons and the Reverse β-Scission Reactions: Modeling of Activation Energies and Pre-Exponential Factors , , ChemPhysChem , 11 (1), 195-210 , 2010 Variational determination of the second-order density matrix for the isoelectronic series of beryllium, neon, and silicon , , Physical Review A , 80 (3), 032508 , 2009 Spin-density wave in Cr: Nesting versus low-lying thermal excitations , , Physical Review B , 80 (18), 184420 , 2009 Multi-aspect modelling and quantum effects in molecular nanomagnets , , ACTA PHYSICAE SUPERFICIERUM , 11 , 2009 Multi-aspect modelling and quantum effects in molecular nanomagnets , , ACTA PHYSICAE SUPERFICIERUM , 11 , 2009 Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors , , ChemPhysChem , 9 (1), 124-140 , 2008 Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study , , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1388-1394 , 2008 Ab Initio Study of Poly(vinyl chloride) Propagation Kinetics: Head-to-Head versus Head-to-Tail Additions , , ChemPhysChem , 8, 541-552 , 2007 Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments , , Spectrochimica Acta Part A (Mol. & biomol.) , 63 (4), 795-801 , 2006 Density functional theory as a tool for the structure determination of radiation-induced bioradicals , , Magnetic Resonance in Chemistry , 42 (Sp. Iss. S1), S3-S19 , 2004 Postscript First
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