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Nucleosides, Nucleotides and Nucleic Acids in Fidelity of Initiation of Protein Synthesis /
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The Journal of Physical Chemistry C Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes /
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Biochemistry Density Functional Theory Study of β-Hairpins in Antiparallel β-Sheets, a New Classification Based upon H-Bond Topology /
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The Journal of Organic Chemistry Mechanistic Insights on Organocatalytic Enantioselective Decarboxylative Protonation by Epicinchona-Thiourea Hybrid Derivatives /
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Biochemistry and Cell Biology ONIOM and ab-initio calculations on the mechanism of uncatalyzed peptide bond formation /
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Molecular Physics The extended CC2 model ECC2 /
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Journal of Molecular Modeling Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study /
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Journal of Computational Chemistry Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition /
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Journal of Inclusion Phenomena and Macrocyclic Chemistry Quantum chemical calculations based on ONIOM and the DFT methods in the inclusion complex: doxycycline/2-O-Me-β-cyclodextrin /
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Journal of Pharmaceutical Investigation Polymer drug interactions in thiadiazolylthioacetamide derivatives–linear dendritic copolymer nanoparticles: ONIOM approach /
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Photochemistry and Photobiology Values-Relative Absorption Intensity in Aqueous Solutions /
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The Journal of Physical Chemistry C on Cu(100) /
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The Journal of Physical Chemistry B Capping Amyloid β-Sheets of the Tau-Amyloid Structure VQIVYK with Hexapeptides Designed To Arrest Growth. An ONIOM and Density Functional Theory Study /
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Biochemistry Can Arrest the Growth of the Sheet, Suggesting a Potential for Curtailing Amyloid Growth. An ONIOM and Density Functional Theory Study /
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Chemical Reviews The ONIOM Method and Its Applications /
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International Journal of Quantum Chemistry QM/MM study of the interaction between zigzag SnC nanotube and small toxic gas molecules /
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The Journal of Physical Chemistry C Theoretical Study of the Adsorption of Alkylamines in H-Mordenite: The Role of Noncovalent Interactions /
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Journal of the American Chemical Society Rate-Enhancing Roles of Water Molecules in Methyltrioxorhenium-Catalyzed Olefin Epoxidation by Hydrogen Peroxide /
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New Journal of Chemistry : a theoretical study /
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Metallomics Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models /
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Chemical Society Reviews from metal surfaces /
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ACS Catalysis Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites /
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The Journal of Physical Chemistry C Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH) /
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Journal of Inclusion Phenomena and Macrocyclic Chemistry A DFT study of inclusion complexes of the antituberculosis drugs pyrazinamide and isoniazid with cucurbit[7]uril /
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The Journal of Chemical Physics @Cu(100) surface: Potential and spectroscopy /
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International Journal of Quantum Chemistry Effect of AlH···HO dihydrogen bond on the reaction between diphenylmethanol and pyrazolate-bridged dialuminum complex. An ONIOM DFT/AM1 study /
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Chemistry - A European Journal : A DFT Investigation /
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DNA and Cell Biology Binding Studies of Pyriproxyfen to DNA by Multispectroscopic Atomic Force Microscopy and Molecular Modeling Methods /
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Bulletin of the Chemical Society of Japan -Forms /
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Organic & Biomolecular Chemistry Unraveling high precision stereocontrol in a triple cascade organocatalytic reaction /
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ChemMedChem A Study of the Binding Energies of Efavirenz to Wild-Type and K103N/Y181C HIV-1 Reverse Transcriptase Based on the ONIOM Method /
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Proceedings of the Japan Academy, Series B Theoretical studies of structure, function and reactivity of molecules—A personal account /
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Dalton Transactions Reactivity of CO2 towards Mo[N(R)Ph]3 /
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Journal of Computational Chemistry The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes-A theoretical study using the ONIOM method /
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International Journal of Quantum Chemistry Implementation and benchmark tests of the DFTB method and its application in the ONIOM method /
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The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical Chemical Reaction of Nitric Oxides with the 5-1DB Defect of the Single-Walled Carbon Nanotube /
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Bulletin of the Chemical Society of Japan A Theoretical Insight into the Interaction of Fatty Acids Involved in Royal Jelly with the Human Estrogen Receptor β /
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Theochem A case study in performance evaluation of Density Functional Tight Binding method in two-layer ONIOM method /
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The journal of physical chemistry. C, Nanomaterials and Interfaces Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic β Zeolite: ONIOM Study with an M06-L Functional /
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Chemical physics letters The effect on acidity of size and shape of carboxylated single-wall carbon nanotubes. A DFT-SLDB study /
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The journal of physical chemistry. C, Nanomaterials and Interfaces Noncovalent π−π Stacking and CH---π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes: An MP2 Study /
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Bulletin of the Chemical Society of Japan ONIOM Study of the Mechanism of the Enzymatic Hydrolysis of Biodegradable Plastics /
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The journal of physical chemistry. C, Nanomaterials and Interfaces A Two-Layer ONIOM Study on Initial Reactions of Catalytic Cracking of 1-Butene To Produce Propene and Ethene over HZSM-5 and HFAU Zeolites /
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The journal of physical chemistry. C, Nanomaterials and Interfaces IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes /
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Chemical physics letters The effects of regularly spaced glutamine substitutions on alpha-helical peptide structures: A DFT/ONIOM study /
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The journal of physical chemistry. C, Nanomaterials and Interfaces DFT Study of Nitrogen-Substituted FAU: Effects of Ion Exchange and Aluminum Content on Base Strength /
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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy The experimental and theoretical QM/MM study of interaction of chloridazon herbicide with ds-DNA /
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Rodolfo Izquierdo.
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Journal of molecular catalysis. A, Chemical Direct catalytic decomposition of NO with Cu-ZSM-5: A DFT-ONIOM study /
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Journal of biomolecular structure & dynamics Study of mutation and misfolding of Cu-Zn SOD1 protein. /
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Phosphorus, sulfur, and silicon and the related elements Quantum chemistry study on the mechanism of oxidation of cysteine to cystine using hydrogen peroxide /
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Progress in reaction kinetics and mechanism A Qm/Mm Study of No Oxidation on the Nanocrystalline Surface of Tungsten Oxide /
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Progress in reaction kinetics and mechanism A Combined Quantum Mechanics and Molecular Mechanics Study on Nitrogen Oxide Adsorption/Dissociation on a Tungsten Oxide Surface /
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Progress in reaction kinetics and mechanism Implicit and explicit solvent effects on the selectivity of the cycloaddition reaction of cyclopentadiene and methyl acrylate; a theoretical study /
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Frontiers in chemistry TriplatinNC and Biomolecules: Building Models Based on Non-covalent Interactions /
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Advanced functional materials Gaining Insight into the Effect of Organic Interface Layer on Suppressing Ion Migration Induced Interfacial Degradation in Perovskite Solar Cells /
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Physical chemistry chemical physics : PCCP Computational approaches to dissociative chemisorption on metals: towards chemical accuracy /
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Pharmaceuticals Evolution of the Computational Pharmaceutics Approaches in the Modeling and Prediction of Drug Payload in Lipid and Polymeric Nanocarriers /
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Polymers Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art /
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