Influence of the number of ligands and point group on the electronic structure of Co2+ aqua-complexes
A1 publications
Published online
Totally conjugated and coplanar covalent organic frameworks as photocatalysts for water purification: Reduction of Cr (VI) while oxidizing water borne organic pollutants , , Separation and Purification Technology , Published online , 2025
The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy , , Angewandte Chemie int. Ed. , Published online , 2024 , IF: 16.1 , 11 / 231 [Q1]
Published
2024
Mesoporous Acridinium-Based Covalent Organic Framework for Long-lived Charge-Separated Exciton Mediated Photocatalytic [4+2] Annulation , , Advanced Materials , 2024
Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites , , Nature Communications , 15, 9997 , 2024 , IF: 14.7 , 8/134 [Q1]
In-Depth Thermodynamic and Kinetic Analysis of Ethane Diffusion in ZIF-8 , , Journal of Physical Chemistry C , 128, 43, 18509-18523 , 2024 , IF: 3.3 , 82/178 [Q2]
Investigation of the Octahedral Network Structure in Formamidinium Lead Bromide Nanocrystals by Low-Dose Scanning Transmission Electron Microscopy , , Nano Letters , 24, 35, 10936-10942 , 2024
Turning carbon dioxide into dialkyl carbonates through guanidinium-assisted SN2 ion-pair process , , Cell Reports Physical Science , 5, 7, 102057 , 2024
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low pressure regime , , Journal of Chemical Theory and Computation , 20, 12, 5225-5240 , 2024 , IF: 5.9 , 5/40 [Q1]
High-Throughput Screening of Covalent Organic Frameworks for Carbon Capture Using Machine Learning , , Chemistry of Materials , 36, 9, 4315-4330 , 2024 , IF: 8.6 , 63/344 [Q1]
Unraveling the Mechanisms of Zirconium Metal–Organic Frameworks-Based Mixed-Matrix Membranes Preventing Polysulfide Shuttling , , Small Science , 4, 2300339 , 2024 , IF: 12.7 , 83/424 [Q1]
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations , , Nature Communications , 15, 3898 , 2024 , IF: 16.6
Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks , , Journal of Chemical Theory and Computation (JCTC) , 20, 9, 3823–3838 , 2024 , IF: 5.5
The application of porous organic polymers as metal free photocatalysts in organic synthesis , , Chemistry - A European Journal , 2024
Following the dynamics of industrial catalysts under operando conditions , , PNAS , Volume: 121, Issue: 2, Article number: e2319800121 , 2024
The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions , , Journal of Catalysis , 429, 115211 , 2024 , IF: 7.3 , 20/142 [Q1]
OGRe: Optimal grid refinement protocol for accurate free energy surfaces and its application to proton hopping in zeolites and 2D COF stacking , , Journal of Chemical Theory and Computation , 19, 24, 9032-9048 , 2024 , IF: 5.5 , 6/35 [Q1]
Development of porous organic polymers as metal free photocatalysts for the aromatization of N-heterocycles , , ChemCatChem , 2024
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 , IF: 3.7 , 157/344 [Q2]
A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials , , Journal of Chemical Theory and Computation , Volume: 20, Issue: 2, Pages: 513-531 , 2023
Phosphorous Covalent Triazine Framework based Nanomaterials for the Electrocatalytic Hydrogen Evolution Reaction , , ACS Applied Nano Materials , 6, 24, 22684-22692 , 2023
The Electrophilic Aromatic Bromination of Benzenes: Mechanistic and Regioselective Insights from Density Functional Theory , , Physical Chemistry Chemical Physics (PCCP) , 25, 28581 - 28594 , 2023
Exploring the Charge Storage Dynamics in Donor–Acceptor Covalent Organic Frameworks Based Supercapacitors by Employing Ionic Liquid Electrolyte , , SMALL , Volume: 19, Issue: 46 , 2023 , IF: 13.3
Super-Oxidizing Covalent Triazine Framework Electrocatalyst for Two-Electron Water Oxidation to H2O2 , , Angewandte Chemie int. Ed. , Volume: 62, Issue: 47 , 2023
On the Prediction of Spectroscopic Fingerprints of Co2+ Complexes Relevant for the ZIF Nucleation Process , , Inorganic Chemistry , Volume: 62, Issue: 40, Pages: 16304-16322 , 2023
Operando modeling of zeolite catalyzed reactions using first principle molecular dynamics simulations , , ACS Catalysis , 13, 17, 11455-11493 , 2023 , IF: 12.9 , 22/161 [Q1]
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials , , Journal of Chemical Theory and Computation (JCTC) , 19, 18, 6313-6325 , 2023
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates , , Catalysis Science & Technology , 13, 4857-4872 , 2023 , IF: 6.177
Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework , , Physical Review Materials , 7, 073402 , 2023 , IF: 3.4 , 173/342 [Q3]
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 , IF: 9.5 , 52/424 [Q1]
The role of phonons in switchable MOFs: a model material perspective , , Journal of Materials Chemistry A , 11, 28, 15286-15300 , 2023 , IF: 11.9 , 32/342 [Q1]
Pyrene-Based Covalent Organic Frameworks for Photocatalytic Hydrogen Peroxide Production , , Angewandte Chemie int. Ed. , Volume: 62; Issue: 19 , 2023 , IF: 16.6
Simulations in the era of exascale computing , , Nature Reviews Materials , Volume: 8, Issue: 5, Pages: 309-313 , 2023
Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material , , Matter , 6, 5, 1435-1462 , 2023 , IF: 18.9 , 17/342 [Q1]
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions , , Philosophical Transactions of the Royal Society A , 381, 2250 & 20220239 , 2023
Understanding the phase transition mechanism in the lead halide perovskite CsPbBr₃ via theoretical and experimental GIWAXS and Raman spectroscopy , , APL Materials , Volume 11, Issue 4, article number 041124 , 2023 , IF: 6.635 , 33/161 [Q1]
Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste , , Resources Conservation and Recycling , 191, 106903 , 2023 , IF: 13.716 , 12/279 [Q1]
ReDD-COFFEE: A ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings , , J. Mater. Chem. A , 11, 14, 7468-7487 , 2023 , IF: 11.9 , 11/115 [Q1]
Microscopic Linker Distribution in Mixed-Linker Zeolitic Imidazolate Frameworks via Computational Raman Spectroscopy: Implications for Gas Separation , , ACS Applied Nano Materials , 6, 7, 5645–5652 , 2023 , IF: 5.9 , 97/342 [Q2]
Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach , , npj Computational Materials , 9, 1, 19 , 2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics , , Nature Communications , 14, 1008 , 2023 , IF: 17.694 , 6/74 [Q1]
Materials for a changing planet , , Nature Materials , Volume: 22, Issue: 1, Pages: 12-13 , 2023 , IF: 47.656 , 1/165 Q1
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks , , Communications Chemistry , 6, 1, 5 , 2023 , IF: 5.9 , 51/178 [Q2]
Quantum free energy profiles for molecular proton transfers , , Journal of Chemical Theory and Computation , 19, 1, 18–24 , 2023 , IF: 6.578 , 7/36 [Q1]
2022
Influence of the number of ligands and point group on the electronic structure of Co2+ aqua-complexes , , Inorganic Chemistry , 61, 51, 20743–20756 , 2022 , IF: 5.436 , 5/46 [Q1]
How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite: a combined computational-experimental investigation , , Chemistry - A European Journal , 28, 68, e202202621 , 2022 , IF: 5.020 , 64/179 [Q2]
An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films , , Nature Communications , 13, 7513 , 2022 , IF: 16.6 , 6/73 [Q1]
Truly combining the advantages of polymeric and zeolite membranes for gas separations , , Science , 378, 1189-1194 , 2022 , IF: 63.832 , 2/74 [Q1]
Linker Engineering of 2D Imine Covalent Organic Frameworks for Heterogeneous Palladium-catalyzed Suzuki Coupling Reaction , , ACS Applied Materials & Interfaces , 14, 45, 50923-50931 , 2022 , IF: 10.382 , 49/345 [Q1]
Insights into the mechanism and reactivity of zeolite catalyzed alkylphenol dealkylation , , ACS Catalysis , 12, 22, 14227–14242 , 2022 , IF: 14.413 , 19/165 [Q1]
Covalent Organic Framework supported Palladium Catalysts , , Journal of Materials Chemistry A , 10, 39, 20707-20729 , 2022 , IF: 14.511 , 17/163 [Q1]
How the Layer Alignment in Two-dimensional Nanoporous Covalent Organic Frameworks Impacts Its Electronic Properties , , ACS Applied Nano Materials , 5, 10, 14377-14387 , 2022 , IF: 6.14 , 101/345 [Q2]
Stable Amorphous Solid Dispersion of Flubendazole with High Drug Loading via Solvent Electrospinning , , Journal of controlled release , 351, November 2022, Pages 123-126 , 2022 , IF: 11.476 , Q1
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 , IF: 8.6 , 63/342 [Q1]
Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions , , Journal of Materials Chemistry A , 10 (33), 17254-17266 , 2022 , IF: 14.511 , 26/345 [Q1]
How Reproducible are Surface Areas Calculated from the BET Equation? , , Advanced Materials , 34, 27, 2201502 , 2022 , IF: 29.4 , 8/342 [Q1]
A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides , , Nature Communications , 13, 560 , 2022 , IF: 15.805 , 4/72 [Q1]
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions , , JACS Au (Journal of the American Chemical Society) , 2, 2, 502-514 , 2022
A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles , , Journal of Molecular Liquids , 351 , 2022 , IF: 6.165
2021
Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts , , Journal of Catalysis , 404, 594-606 , 2021 , IF: 8.047 , 18/142 [Q2]
Elucidation of the pre-nucleation phase directing metal-organic framework formation , , Cell Reports Physical Science , 2, 12, 100680 , 2021 , IF: 7.832 , 39/179 [Q1]
Synthesis of Nitrile-Functionalized Polydentate N-Heterocycles as Building Blocks for Covalent Triazine Frameworks , , Synthesis-Stuttgart , 2021 , IF: 2.969 , 22/56 [Q2]
Unexpected formation of 2,2-dichloro-N-(chloromethyl)acetamides during attempted Staudinger 2,2-dichloro-β-lactam synthesis , , European Journal of Organic Chemistry , 2021, 42, 5823-5830 , 2021 , IF: 3.261 , 19/56 [Q2]
Porous organic polymers as metal free heterogeneous organocatalysts , , Green Chemistry , Volume 23, Issue 19, Page 7361-7434 , 2021 , IF: 11.034 , 23/224 [Q1]
Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations , , JACS Au (Journal of the American Chemical Society) , 1 (10), 1778–1787 , 2021
Hydrogen Clathrates: Next Generation Hydrogen Storage Materials , , Energy Storage Materials , 41, 69-107 , 2021 , IF: 20.831 , 15/345 [Q1]
Interfacial study of clathrates confined in reversed silica pores , , Journal of Materials Chemistry A , 9(38), 21835-21844 , 2021 , IF: 14.511 , 9/119 [Q1]
Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al) , , Frontiers in Chemistry , 9, 718920 , 2021 , IF: 5.545 , 59/179 [Q2]
Towards modeling spatiotemporal processes in metal–organic frameworks , , Trends in Chemistry , 3 (8): 605-619 , 2021 , IF: 22.448 , 9/179 [Q1]
Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen , , Journal of Catalysis , 400, 103-113 , 2021 , IF: 8.047 , 18/142 [Q1]
High-rate nanofluidic energy absorption in porous zeolitic frameworks , , Nature Materials , 20 (7), 1015–1023 , 2021 , IF: 47.656 , 1/163 [Q1]
Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development , , Journal of Materials Chemistry A , 9 (21), 12782-12796 , 2021 , IF: 14.511 , 9/119 [Q1]
Overview of N-rich antennae investigated in lanthanide-based temperature sensing , , Chemistry - A European Journal , 27 (25), 7214-7230 , 2021 , IF: 5.02 , 64/179 [Q2]
Non-food applications of natural dyes extracted from agro-food residues: A critical review , , Journal of Cleaner Production , 126920 , 2021 , IF: 11.072 , 6/71 [Q1]
Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation , , JACS (Journal of the American Chemical Society) , 143 (13), 4962-4968 , 2021 , IF: 16.383 , 16/179 [Q1]
Quantifying the likelihood of structural models through a dynamically enhanced powder X‐ray diffraction protocol , , Angewandte Chemie int. Ed. , 60 (16), 8913-8922 , 2021 , IF: 16.823 , 15/179 [Q1]
Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide Perovskite , , Advanced Materials , 33 (13), 2007224 , 2021 , IF: 32.086 , 4/163 [Q1]
Coordination and activation of nitrous oxide by iron zeolites , , Nature Catalysis , 4, 332-340 , 2021 , IF: 40.706 , 3/163 [Q1]
A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins , , Chemistry - A European Journal , 27 (19), 5956-5971 , 2021 , IF: 5.02 , 64/179 [Q2]
Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring dagger , , Chemical Science , 12, 5682-5687 , 2021 , IF: 9.969 , 25/179 [Q1]
Unravelling thermal stress due to thermal expansion mismatch in metal-organic frameworks for methane storage , , Journal of Materials Chemistry A , 11 (8), 4898-4906 , 2021 , IF: 14.511 , 9/119 [Q1]
Identification of vanadium dopant sites in the metal–organic framework DUT-5(Al) , , Physical Chemistry Chemical Physics (PCCP) , 23, 7088-7100 , 2021 , IF: 3.945 , 9/36 [Q1]
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , , Faraday Discussions , 225, 301-323 , 2021 , IF: 4.394 , 71/163 [Q2]
Access to bio-renewable and CO2-based polycarbonates from exovinylene cyclic carbonates , , ACS Sustainable Chemistry & Engineering , 9 (4), 1714–1728 , 2021 , IF: 9.224 , 13/142 [Q1]
Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites , , Angewandte Chemie int. Ed. , 60(18): 10016-10022 , 2021 , IF: 16.823 , 15/179 [Q1]
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 , IF: 5.236 , 52/178 [Q2]
Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites , , Nature Catalysis , 3, 1002-1009 , 2020 , IF: 40.706 , 3 / 163 [Q1]
Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study , , ChemPhysChem , 21 (22), 2489–2505 , 2020 , IF: 3.102 , 11/37 [Q2]
Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3–SCR–NOx) Conditions , , Journal of Physical Chemistry Letters , 11, 23, 10060-10066 , 2020 , IF: 6.71
Strongly Reducing (Diarylamino)benzene Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation , , JACS (Journal of the American Chemical Society) , 142 (47), 20107-20116 , 2020 , IF: 15.419 , 15/178 [Q1]
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts , , Nature Materials , 19, 1081–1087 , 2020 , IF: 38.663 , 1/159 [Q1]
Mechanistic insight into the framework methylation ofH-ZSM-5 for varying methanol loading and Si/Al ratiousing first principles molecular dynamics simulations , , ACS Catalysis , 10, 15, 8904-8915 , 2020 , IF: 12.221 , 12/159 [Q1]
Elucidating the promotional effect of a covalent triazine framework in aerobic oxidation , , Applied Catalysis B: Environmental , 269, 118769 , 2020 , IF: 19.503 , 1/54 [Q1]
The potential of anthocyanins from blueberries as a natural dye for cotton: A combined experimental and theoretical study , , Dyes and Pigments , 176, 108180 , 2020 , IF: 4.018 , 1/24 [Q1]
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines , , Macromolecules , 53, 10, 3832-3846 , 2020 , IF: 5.997 , 5/87 [Q1]
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction , , Journal of Catalysis , 388, 38-51 , 2020 , IF: 6.844 , 5/135
Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials , , ACS Materials Letters , 2 (4), 438-445 , 2020 , IF: 8.312 , 50/335 [Q1]
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors , , JACS (Journal of the American Chemical Society) , 142 (13), 6007-6017 , 2020 , IF: 14.695 , 12/172 [Q1]
Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio-catechol , , Angewandte Chemie int. Ed. , 59 (8), 3063-3068 , 2020 , IF: 12.257 , 17/172 [Q1]
Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity - The role of the hemilabile linker , , JACS (Journal of the American Chemical Society) , 142 (6), 3174-3183 , 2020 , IF: 14.695 , 12/172 [Q1]
2019
Frontiers in Modeling Metal–Organic Frameworks , , Advanced Theory and Simulations , 2, 1900196 , 2019
Dynamic interplay between defective UiO-66 and protic solvents in activated processes , , Chemistry - A European Journal , 25 (67), 15315-15325 , 2019 , IF: 5.160 , 37/172 [Q1]
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , , ACS Applied Materials & Interfaces , 11 (42), 38697-38707 , 2019 , IF: 8.456 , 27/293 [Q1]
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals , , Nature Communications , 10, 4842 , 2019 , IF: 12.121 , 6/71 [Q1]
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 , IF: 14.695 , 12/172 [Q1]
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals , , Communications Physics , 2, 102 , 2019
Pillared-layered metal-organic frameworks for mechanical energy storage applications , , Journal of Materials Chemistry A , 7 (39), 22663-22674 , 2019 , IF: 11.301 , 8/112 [Q1]
Thermal unequilibrium of strained black CsPbI3 thin films , , Science , 365 (6454), 679-684 , 2019 , IF: 41.845 , 2/71 [Q1]
Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations , , ChemCatChem , 11 (16), 3993-4010 , 2019 , IF: 4.853 , 50/149 [Q2]
Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes , , Journal of Physical Chemistry A , 123 (32), 6854-6867 , 2019 , IF: 2.600 , 15/37 [Q2]
A switchable domino process for the construction of novel CO2‐sourced sulfur‐containing building blocks and polymers , , Angewandte Chemie int. Ed. , 58 (34), 11768-11773 , 2019 , IF: 12.257 , 17/172 [Q1]
Collective action of water molecules in zeolite dealumination , , Catalysis Science & Technology , 9 (14), 3721-3725 , 2019 , IF: 5.365 , 27/145 [Q1]
The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al) , , Zeitschrift für Kristallographie - Crystalline Materials , 234 (7-8), 529-545 , 2019 , IF: 1.408 , 17/26 [Q3]
Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning , , Matter , 1 (1), 219-234 , 2019 , IF: 15.589 , 22/335 [Q1]
Effect of zeolite topology and reactor configuration on the direct conversion of CO2 to light olefins and aromatics , , ACS Catalysis , 9, 6320-6334 , 2019 , IF: 11.384 , 11/145 [Q1]
Ethene Dimerization on Zeolite-Hosted Ni ions: Reversible Mobilization of the Active Site , , ACS Catalysis , 9, 5645−5650 , 2019 , IF: 11.384 , 11/145 [Q1]
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 , IF: 2.951 , 24/71 [Q2]
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations , , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019 , IF: 5.399 , 5/37 [Q1]
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.991 , 12/37 [Q2]
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations , , Computer Physics Communications , 236, 214-223 , 2019 , IF: 3.748 , 1/55 [Q1]
Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks , , Journal of Materials Chemistry A , 7, 8433-8442 , 2019 , IF: 11.301 , 8/112 [Q1]
Immobilization of Ir(I) complex on Covalent Triazine Frameworks for C-H Borylation Reactions: A Combined Experimental and Computational Study , , Journal of Catalysis , 371, 135-143 , 2019 , IF: 7.888 , 7/143 [Q1]
Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal-Organic Framework UiO-66 , , Chemistry of Materials , 31 (4), 1359-1369 , 2019 , IF: 9.890 , 15/275 [Q1]
2018
Ab initio evaluation of Henry coefficients using importance sampling , , Journal of Chemical Theory and Computation , 14 (12), 6359–6369 , 2018 , IF: 5.399 , 5/36 [Q1]
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , , Nature Communications , 9, 4899 , 2018 , IF: 12.353 , 3/64 [Q1]
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks , , Journal of Chemical Theory and Computation , 14 (11), pp 5511–5526 , 2018 , IF: 5.313 , 6/36 [Q1]
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , , ACS Catalysis , 8, 9579 − 9595 , 2018 , IF: 11.384 , 11/145 [Q1]
Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process , , Nature Chemistry , 10 (8), 804-812 , 2018 , IF: 25.870 , 4/166
Exploring lanthanide doping in UiO-66: a combined experimental and computational study of the electronic structure , , Inorganic Chemistry , 57, 5463-5474 , 2018 , IF: 4.857 , 4/46 [Q1]
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks , , Journal of Chemical Theory and Computation , 14 (3), 1186-1197 , 2018 , IF: 5.313 , 6/36 [Q1]
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework , , Chemical Science , 9 (10), 2723-2732 , 2018 , IF: 8.688 , 17/166 [Q1]
Formation of Fluorinated Amido Esters through Unexpected C3-C4 Bond Fission in 4-Trifluoromethyl-3-oxo-β-lactams , , Chemistry - An Asian Journal , 13 (4), 421-431 , 2018 , IF: 4.083 , 40/166 [Q1]
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , , ChemPhysChem , 19 (4), 420-429 , 2018 , IF: 3.077 , 10/36 [Q2]
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory , , ChemPhysChem , 19 (4), 341-358 , 2018 , IF: 3.075 , 8/36 [Q1]
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 , IF: 3.229 , 53/166 [Q2]
Use of 3-Hydroxy-4-(trifluoromethyl)azetidin-2-ones as Building Blocks for the Preparation of Trifluoromethyl-Containing Aminopropanes, 1,3-Oxazinan-2-ones, Aziridines, and 1,4-Dioxan-2-ones , , Synthesis-Stuttgart , 50, 1439-1456 , 2018 , IF: 2.650 , 22/59 [Q2]
Theoretical Insight into the Regioselective Ring-Expansions of Bicyclic Aziridinium Ions , , Organic & Biomolecular Chemistry , 16 (5), 796-806 , 2018 , IF: 3.564 , 14/59 [Q1]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , , Nature Communications , 9, 1, 204 , 2018 , IF: 11.878 , 5/69 [Q1]
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 , IF: 4.309 , 60/293 [Q1]
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks , , Accounts of Chemical Research , 51 (1), 138-148 , 2018 , IF: 21.661 , 7/171 [Q1]
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 , IF: 5.399 , 5/36 [Q1]
Reactivity of 3-oxo-β-lactams with respect to primary amines - an experimental and computational approach , , Chemistry - A European Journal , 2017 (23), 1-9 , 2017 , IF: 5.317 , 29/166 [Q1]
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields , , Journal of Physical Chemistry C , 121 (45), 25309-25322 , 2017 , IF: 4.536 , 43/275 [Q1]
Asymmetric synthesis of 3,4-disubstituted 2-(trifluoromethyl)pyrrolidines through rearrangement of chiral 2-(2,2,2-trifluoro-1-hydroxyethyl)azetidines , , Journal of Organic Chemistry , 82 (19), 10092–10109 , 2017 , IF: 4.849 , 8/59 [Q1]
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 , IF: 6.844 , 5/135 [Q1]
Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer - PSS-1 , , Chemistry - A European Journal , 23 (47), 11286-11293 , 2017 , IF: 5.317 , 29/166 [Q1]
Hydrogen transfer versus methylation: on the genesis of aromatics formation in the Methanol-To-Hydrocarbons over H-ZSM-5 , , ACS Catalysis , 7, 5773–5780 , 2017 , IF: 10.614 , 11/145 [Q1]
A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance , , Dalton Transactions , 46, 14356 , 2017 , IF: 4.029 , 7/46 [Q1]
Mechanical properties of a gallium fumarate metal-organic framework: a joint experimental-modelling exploration , , Journal of Materials Chemistry A , 5 (22), 11047-11054 , 2017 , IF: 8.867 , 4/92 [Q1]
Metal-organic and covalent organic frameworks as single-site catalysts , , Chemical Society Reviews , 46 (11), 3134-3184 , 2017 , IF: 40.182 , 2/171 [Q1]
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions , , ChemCatChem , 9 (12), 2203-2210 , 2017 , IF: 4.803 , 29/145 [Q1]
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 , IF: 6.844 , 5/135 [Q1]
Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions , , Chemical Science , 8 (4), 3098-3108 , 2017 , IF: 8.668 , 17/166 [Q1]
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted-Acid Zeolites , , ACS Catalysis , 7, 2685-2697 , 2017 , IF: 10.614 , 11/145 [Q1]
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , , Chemistry of Materials , 29 (7), 3006–3019 , 2017 , IF: 9.466 , 15/275 [Q1]
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 , IF: 5.245 , 4/35 [Q1]
Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity , , Journal of Organic Chemistry , 82 (1), 188–201 , 2017 , IF: 4.849 , 8/59 [Q1]
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 , IF: 6.844 , 5/135 [Q1]
2016
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , , Chemistry of Materials , 29 (3), pp 975–984 , 2016 , IF: 9.41
Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods , , ChemPhysChem , 17 (21), 3447–3459 , 2016 , IF: 3.075 , 8/35 [Q1]
Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , , ChemCatChem , 8 (19) 3057–3063 , 2016 , IF: 4.724 , 29/144 [Q1]
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach , , European Polymer Journal , 83, 67–76 , 2016 , IF: 3.485 , 13/85 [Q1]
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support , , Green Chemistry , 18, 6035–6045 , 2016 , IF: 8.506 , 16/163 [Q1]
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 , IF: 9.466 , 15/275 [Q1]
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks , , CrystEngComm , 18 (37), 7056-7069 , 2016 , IF: 3.849 , 4/26 [Q1]
Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection , , Chemical Science , 7, 5827-5832 , 2016 , IF: 9.144 , [Q1]
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 , IF: 4.536 , 43/275 [Q1]
Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica , , European Journal of Inorganic Chemistry , 2016, 13-14, 2144-2151 , 2016 , IF: 2.942 , 13/65 [Q1]
Systematic study of the chemical and hydrothermal stability of selected "stable" Metal Organic Frameworks , , Microporous and Mesoporous Materials , 226, 110-116 , 2016 , IF: 3.349 , 10/71 [Q1]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]
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 , IF: 7.354 , 4/135 [Q1]
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes , , Journal of Chemical Physics , 145 (5), 054120 , 2016 , IF: 2.894 , 9/35 [Q2]
Is the error on first-principles volume predictions absolute or relative? , , Computational Materials Science , 117, 390-396 , 2016 , IF: 2.086 , 100/271 [Q2]
Reproducibility in density functional theory calculations of solids , , Science , 351 (6280), 1415-aad3000-7 , 2016 , IF: 34.661 , 2/63 [Q1]
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 , IF: 5.287 , 28/144 [Q1]
Ab initio study of the trapping of polonium on noble metals , , Journal of Nuclear Materials , 472, 35-42 , 2016 , IF: 2.199 , 2/32 [Q1]
Cutting the cost of carbon capture: a case for carbon capture and utilization , , Faraday Discussions , 192, 391-414 , 2016 , IF: 3.544 , 43/144 [Q2]
Vibrational fingerprint of the absorption properties of UiO-type MOF materials , , Theoretical Chemistry Accounts , 135, 4, 102 , 2016 , IF: 1.806 , 92/144 [Q3]
Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia , , Journal of Organic Chemistry , 81 (4), 1635-1644 , 2016 , IF: 4.785 , 7/59 [Q1]
A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation , , Chemistry - A European Journal , 2016, 22, 1-5 , 2016 , IF: 5.771 , 24/163 [Q1]
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy , , ACS Catalysis , 6, 1991-2002 , 2016 , IF: 9.307 , 11/144 [Q1]
Mechanical energy storage performance of an aluminum fumarate metal-organic framework , , Chemical Science , 7, 446-450 , 2016 , IF: 9.144 , 14/163 [Q1]
Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents , , Dyes and Pigments , 124 (2016), 249-257 , 2016 , IF: 4.055 , 1/23 [Q1]
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , , ACS Nano , 10 (1), 1462-1474 , 2016 , IF: 13.334 , 9/271 [Q1]
2015
PPV Polymerization via the Gilch Route: Diradical Character of Monomers , , Chemistry - A European Journal , 21, 19176-19185 , 2015 , IF: 5.771 , 24/163 [Q1]
A comparison of barostats for the mechanical characterization of metal-organic frameworks , , Journal of Chemical Theory and Computation (JCTC) , 11 (12), 5583-5597 , 2015 , IF: 5.301 , 5/35 [Q1]
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster , , Angewandte Chemie int. Ed. , 127, 14118 –14123 , 2015 , IF: 11.709 , 11/163 [Q1]
Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 , IF: 4.509 , 38/271 [Q1]
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 , IF: 4.509 , 38/271 [Q1]
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks , , Journal of Catalysis , 331, 1-12 , 2015 , IF: 7.354 , 4/135 [Q1]
Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 , , Journal of Physical Chemistry C , 119 (43), 24393-24403 , 2015 , IF: 4.509 , 38/271 [Q1]
Advances in theory and their application within the field of zeolite chemistry , , Chemical Society Reviews , Vol. 44 , 7044-7111 , 2015 , IF: 34.090 , 2/163 [Q1]
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction , , CrystEngComm , 17, 8612–8622 , 2015 , IF: 3.849 , 4/26 [Q1]
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , , Energy & Environmental Science , 8, 2480-2491 , 2015 , IF: 25.427 , 1/225 [Q1]
Beyond the diketopiperazine family with alternatively bridged brevianamide F analogues , , Chemistry - A European Journal , 80 (16), 8046-8054 , 2015 , IF: 5.771 , 24/163 [Q1]
Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks , , Molecular Simulation , 41, 16-17, 1311-1328 , 2015 , IF: 1.678 , 99/144 [Q3]
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , , Journal of Catalysis , 328, 186-196 , 2015 , IF: 7.354 , 4/135 [Q1]
Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines , , Journal of Polymer Science Part A: Polymer Chemistry , 7 (17), 2711-2719 , 2015 , IF: 3.113 , 4/85 [Q1]
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , , Chemistry - A European Journal , 21 (26), 9385-9396 , 2015 , IF: 5.771 , 24/163 [Q1]
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 , IF: 3.958 , 37/144 [Q2]
Mechanistic investigation on the oxygen transfer with the manganese-salen complex , , ChemCatChem , 7 (17), 2711–2719 , 2015 , IF: 4.724 , 29/144 [Q1]
Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature , , Journal of Nuclear Materials , 458, 288-295 , 2015 , IF: 2.199 , 2/32 [Q1]
On the convergence of atomic charges with the size of the enzymatic environment , , Journal of Chemical Information and Modeling (JCIM) , Volume 55 Issue 3 page 564–571 , 2015 , IF: 3.657 , 6/143 [Q1]
Au@UiO-66: a base free oxidation catalyst , , RSC Advances , 5 (29), 22334–22342 , 2015 , IF: 3.289 , 48/163 [Q1]
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 , IF: 3.648 , 40/163 [Q1]
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes , , Journal of Organic Chemistry , 80 (5) 2609-2620 , 2015 , IF: 4.785 , 7/59 [Q1]
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 , , European Journal of Organic Chemistry , 2015 (6), 1211–1217 , 2015 , IF: 3.068 , 17/59 [Q2]
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer , , Polymer Chemistry , 6, 514-518 , 2015 , IF: 5.687 , 4/85 [Q1]
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , , CrystEngComm , 17 (2), 395-406 , 2015 , IF: 3.849 , 4/26 [Q1]
2014
Critical analysis of the accuracy of models predicting or extracting liquid structure information , , Journal of Physical Chemistry B , 118 (9), 2451–2470 , 2014 , IF: 3.302 , 44/139 [Q2]
Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 , IF: 2.670 , 52/259 [Q1]
First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach , , ChemPlusChem , 79 (8), 1183–1197 , 2014 , IF: 2.997 , 43/157 [Q2]
Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study , , Materials Horizons , Vol. 1 , 582 - 587 , 2014 , IF: --.--- , New journal
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , , Journal of Chemical Physics , 140, 241103 , 2014 , IF: 2.952 , 8/34 [Q1]
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 , IF: 7.443 , 5/88 [Q1]
Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions , , Chemical Science , 5 (11), 4517-4524 , 2014 , IF: 9.211 , 14/157 [Q1]
Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites , , Journal of Catalysis , 317, 1–10 , 2014 , IF: 6.921 , 5/134 [Q1]
Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic , , Journal of Nuclear Materials , 450 (1–3), 287–291 , 2014 , IF: 1.865 , 2/34 [Q1]
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations , , ChemCatChem , 6 (7), 1906-1918 , 2014 , IF: 4.556 , 31/139 [Q1]
Triazolinediones enabling ultrafast and reversible click chemistry for facile design of healable and reshapable polymers , , Nature Chemistry , 6 (9), 815-821 , 2014 , IF: 25.325 , 3/157 [Q1]
Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations , , Physical Chemistry Chemical Physics (PCCP) , 16 (32), 17196-17205 , 2014 , IF: 4.493 , 6/34 [Q1]
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al) , , Chemical Communications , 50, 9462-9464 , 2014 , IF: 6.834 , 20/157 [Q1]
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , , Dyes and Pigments , 102, 241-250 , 2014 , IF: 3.966 , 1/22 [Q1]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 2.952 , 8/34 [Q1]
Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis , , Journal of Physical Chemistry C , 118 (10), 5317–5327 , 2014 , IF: 4.772 , 32/259 [Q1]
Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate , , Chemistry - An Asian Journal , 2014 (9), 1060-1067 , 2014 , IF: 4.587 , 26/157 [Q1]
Ab initio based thermal property predictions at a low cost: An error analysis , , Physical Review B , 89, 014304 , 2014 , IF: 3.736 , 14/67, Q1
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals , , Critical Reviews in Solid State and Materials Sciences , 39 (1), 1-24 , 2014 , IF: 6.450 , 24/259 [Q1]
Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence , , Journal of the American Ceramic Society , 97 (1), 258-266 , 2014 , IF: 2.610 , 3/26 [Q1]
Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems , , Physical Chemistry Chemical Physics (PCCP) , 16, 1639-1650 , 2014 , IF: 4.493 , 6/34 [Q1]
Vanadium Metal-Organic Frameworks: Structures and Applications , , New Journal of Chemistry , 38, 1853-1867 , 2014 , IF: 3.086 , 41/157 [Q2]
2013
Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6 , , CrystEngComm , 2013 (15), 10440-10444 , 2013 , IF: 3.858 , 4/23 [Q1]
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 , IF: 5.696 , 22/148 [Q1]
New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties , , Journal of Physical Chemistry C , 117 (44), 22784–22796 , 2013 , IF: 4.835 , 29/251 [Q1]
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , , ACS Catalysis , 2013 (3), 2556–2567 , 2013 , IF: 7.572 , 15/136 [Q1]
Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation , , Physical Chemistry Chemical Physics (PCCP) , 15 (40), 17354-17365 , 2013 , IF: 4.198 , 5/33 [Q1]
Mn-salen@MIL101(Al) a heterogeneous, enantioselective catalyst using a ‘bottle around the ship’ approach , , Chemical Communications , 2013 (49), 8021-8023 , 2013 , IF: 6.718 , 20/148 [Q1]
Synthesis modulation as a tool to increase the catalytic activity of MOFs: the unique case of UiO-66(Zr) , , JACS (Journal of the American Chemical Society) , 135 (31), 11465–11468 , 2013 , IF: 11.444 , 10/148 [Q1]
Bimetallic–Organic Framework as a Zero-Leaching Catalyst in the Aerobic Oxidation of Cyclohexene , , ChemCatChem , 5 (12), 3657–3664 , 2013 , IF: 5.044 , 26/136 [Q1]
Ranking the stars: A refined Pareto approach to computational materials design , , Physical Review Letters , 111 (7), 075501 , 2013 , IF: 7.728 , 6/77 [Q1]
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization , , Journal of Catalysis , 305, 118-129 , 2013 , IF: 6.073 , 4/133 [Q1]
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling , , ACS Macro Letters , 2, 651-654 , 2013 , IF: 5.242 , 6/82 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 , IF: 5.696 , 22/148 [Q1]
Ti-functionalized NH2-MIL-47: an effective and stable epoxidation catalyst , , Catalysis Today , 208, 97-105 , 2013 , IF: 3.309 , 15/133 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , , ChemPhysChem , 14 (8),1526-1545 , 2013 , IF: 3.360 , 7/33 [Q1]
Origins of the Solvent Effect on the Propagation Kinetics of Acrylic Acid and Methacrylic Acid , , Journal of Polymer Science Part A: Polymer Chemistry , 51 (9), 2024–2034 , 2013 , IF: 3.245 , 14/84 [Q1]
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 , IF: 2.129 , 70/251 [Q2]
On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 , , Journal of Physical Chemistry C , 117, 11540-11554 , 2013 , IF: 4.835 , 29/251 [Q1]
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study , , Journal of Physical Chemistry C , 117 (21), 11302–11310 , 2013 , IF: 4.835 , 29/251 [Q1]
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics , , Journal of Chemical Theory and Computation (JCTC) , 9 (5), 2221–2225 , 2013 , IF: 5.310 , 3/33 [Q1]
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , , Journal of Catalysis , 305, 76-80 , 2013 , IF: 6.073 , 4/133 [Q1]
New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity , , Inorganic Chemistry , 52 (1), 113-120 , 2013 , IF: 4.794 , 4/44 [Q1]
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , , Journal of Chemical Physics , 138 (7), 07408 , 2013 , IF: 3.122 , 8/33 [Q1]
Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity , , Chemistry - A European Journal , 19 (10), 3383-3396 , 2013 , IF: 5.696 , 22/148 [Q1]
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow , , Carbohydrate Polymers , 91 (1), 284-293 , 2013 , IF: 3.916 , 4/71 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1]
Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA , , RSC Advances , 2013 (3), 3925-3938 , 2013 , IF: 3.708 , 35/148 [Q2]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]
Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas: total versus accessible silanols , , Physical Chemistry Chemical Physics (PCCP) , 15, 642-650 , 2013 , IF: 4.198 , 5/33 [Q1]
2012
Design of zeolite by inverse sigma transformation , , Nature Materials , 11 (12), 1059-1064 , 2012 , IF: 35.749 , 1/239 [Q1]
Synthesis, characterization and sorption properties of NH2-MIL-47 , , Physical Chemistry Chemical Physics (PCCP) , 14, 15562–15570 , 2012 , IF: 3.829 , 6/34 [Q1]
Tuning of CeO2 buffer layers for coated superconductors through doping , , Applied Surface Science , 260, 32-35 , 2012 , IF: 2.112 , 2/17 [Q1]
Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds , , Chemistry - A European Journal , 18 (40), 12725-12732 , 2012 , IF: 5.831 , 21/152 [Q1]
Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide , , Journal of Catalysis , 294, 1-18 , 2012 , IF: 5.787 , 5/133 [Q1]
Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid , , Angewandte Chemie int. Ed. , 51 (44), 11010-11013 , 2012 , IF: 13.734 , 7/152 [Q1]
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 , IF: 3.164 , 8/34 [Q1]
The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes , , Chemical Physics Letters , 545, 138-143 , 2012 , IF: 2.145 , 13/34 [Q2]
Methylation of benzene by methanol: single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts , , Journal of Catalysis , 292, 201-212 , 2012 , IF: 5.787 , 5/133 [Q1]
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al) , , Journal of Chemical Theory and Computation (JCTC) , 8 (9), 3217-3231 , 2012 , IF: 5.309 , 3/34 [Q1]
Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach , , Chemistry - A European Journal , 18 (26), 8120-8129 , 2012 , IF: 5.831 , 21/152 [Q1]
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 , IF: 2.233 , 62/134 [Q2]
Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems , , Physical Chemistry Chemical Physics (PCCP) , 14 (30), 10690 - 10704 , 2012 , IF: 3.829 , 6/34 [Q1]
Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks , , Angewandte Chemie int. Ed. , 51(20), 4887-4890 , 2012 , IF: 13.734 , 7/152 [Q1]
Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3) , , European Journal of Inorganic Chemistry , (16) 2819 - 2827 , 2012 , IF: 3.344 , 11/55 [Q2]
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 , IF: 4.564 , 9/55 [Q1]
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics , , Polymer , 53 (15), 3211-3219 , 2012 , IF: 3.379 , 15/83 [Q1]
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 , IF: 4.814 , 26/239 [Q1]
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines , , Journal of Organic Chemistry , 77, 3181-3190 , 2012 , IF: 4.564 , 9/55 [Q1]
The influence of a polyamide matrix on the halochromic behaviour of the pH-sensitive azo dye Nitrazine Yellow , , Dyes and Pigments , 94 (3), 443-451 , 2012 , IF: 3.532 , 1/22 [Q1]
Regioselectivity in the ring opening of non-activated aziridines , , Chemical Society Reviews , 41, 643-665 , 2012 , IF: 24.892 , 2/152 [Q1]
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 , IF: 5.787 , 5/133 [Q1]
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 , IF: 4.814 , 26/239 [Q1]
Assessment of atomic charge models for gas-phase computations on polypeptides , , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 , IF: 5.309 , 3/34 [Q1]
2011
Crystal structure prediction for iron as inner core material in heavy terrestrial planets , , Earth and Planetary Science Letters , 312, 237–242 , 2011 , IF: 4.180 , 4/76 [Q1]
Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations , , Angewandte Chemie int. Ed. , 50 (50) 11990–11993 , 2011 , IF: 13.455 , 7/152 [Q1]
Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study , , Journal of Organic Chemistry , 76 (21), 8698-8709 , 2011 , IF: 4.450 , 9/56 [Q1]
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , , Catalysis Today , 177 (1), 12-24 , 2011 , IF: 3.407 , 12/133 [Q1]
Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study , , Polymer , 52 (24), 5503 - 5512 , 2011 , IF: 3.438 , 14/78 [Q1]
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , , Journal of Organic Chemistry , 76 (20), 8364–8375 , 2011 , IF: 4.450 , 9/56 [Q1]
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 , IF: 5.925 , 18/152 [Q1]
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 , , Chemistry - A European Journal , 17(3) 9083–9093 , 2011 , IF: 5.925 , 18/152 [Q1]
Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure , , Physical Review B , 84, 054110 , 2011 , IF: 3.691 , 13/69 [Q1]
Catalytic and molecular separation properties of Zeogrids and Zeotiles , , Catalysis Today , 168, 17-27 , 2011 , IF: 3.407 , 12/133 [Q1]
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 , , New Journal of Physics , 13, 063002 , 2011 , IF: 4.177 , 8/84 [Q1]
Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone , , Chemistry - A European Journal , 17 (25), 6940-6953 , 2011 , IF: 5.925 , 18/152 [Q1]
The significance of parameters in charge equilibration models , , Journal of Chemical Theory and Computation (JCTC) , 7 (6), 1750-1764 , 2011 , IF: 5.215 , 2/32 [Q1]
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 , IF: 3.691 , 13/69 [Q1]
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth , , Journal of Chemical Theory and Computation (JCTC) , 7, 1045-1061 , 2011 , IF: 5.215 , 2/32 [Q1]
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies , , Journal of Chemical Theory and Computation (JCTC) , 7(4), 1090-1101 , 2011 , IF: 5.215 , 2/32 [Q1]
Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics , , ChemPhysChem , 12(6), 1100-1108 , 2011 , IF: 3.412 , 6/32 [Q1]
Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism , , Journal of Organic Chemistry , 76 (7), 2157-2167 , 2011 , IF: 4.450 , 9/56 [Q1]
Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study , , Journal of Physical Chemistry A , 115(9), 1721-1733 , 2011 , IF: 2.946 , 8/32 [Q2]
UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate , , Journal of Physical Chemistry C , 115(22), 11077-11088 , 2011 , IF: 4.805 , 23/231 [Q1]
29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry , , Journal of Physical Chemistry C , 115 (9), 3562–3571 , 2011 , IF: 4.805 , 23/231 [Q1]
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian , , Journal of Chemical Theory and Computation (JCTC) , 7 (2), 496–514 , 2011 , IF: 5.215 , 2/32 [Q1]
First principle kinetic studies of zeolite-catalyzed methylation reactions , , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , , ChemCatChem , 3 (1), 208-212 , 2011 , IF: 5.207 , 24/134 [Q2]
2010
Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization , , Journal of Organic Chemistry , 75 (13), 4530–4541 , 2010 , IF: 4.002 , 8/56 [Q1]
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate , , Macromolecules , 43 (13), 5602–5610 , 2010 , IF: 4.838 , 5/79 [Q1]
Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm , , Journal of Physical Chemistry A , 114 (25), 6879–6887 , 2010 , IF: 2.732 , 9/33 [Q2]
Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide , , Macromolecules , 43 (2), 827–836 , 2010 , IF: 4.838 , 5/79 [Q1]
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , , Journal of Chemical Information and Modeling (JCIM) , 50 (9), 1736–1750 , 2010 , IF: 3.822 , 2/97 [Q1]
Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures , , Journal of Physical Chemistry A , 114 (8), 2864–2873 , 2010 , IF: 2.732 , 9/33 [Q2]
The calculation of thermodynamic properties of molecules , , Chemical Society Reviews , 39, 1764-1779 , 2010 , IF: 26.585 , 2/147 [Q1]
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) , , Macromolecules , 43 (18), 7424–7433 , 2010 , IF: 4.838 , 5/79 [Q1]
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation , , Chemical Communications , 46, 5085-5087 , 2010 , IF: 5.787 , 17/147 [Q1]
Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates , , Organic & Biomolecular Chemistry , 8, 3644-3654 , 2010 , IF: 3.451 , 12/56 [Q1]
Comparative study of various normal mode analysis techniques based on partial Hessians , , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1]
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 , IF: 3.206 , 13/56 [Q1]
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study , , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]
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 , IF: 4.002 , 8/56 [Q1]
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 , IF: 5.415 , 4/135 [Q1]
2009
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis , , Topics in Catalysis , 52 (9), 1261-1271 , 2009 , IF: 2.379 , 14/64 [Q1]
DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates , , Macromolecules , 42 (8), 3033–3041 , 2009 , IF: 4.539 , 5/76 [Q1]
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , , Journal of Chemical Theory and Computation (JCTC) , 5 (5), 1203-1215 , 2009 , IF: 4.804 , 2/33 [Q1]
The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study , , ChemCatChem , 1 (3), 373-378 , 2009 , IF: 3.345
Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion , , Chemistry - A European Journal , 15 (41), 10803–10808 , 2009 , IF: 5.302 , 16/137 [Q1]
The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison , , Journal of Chemical Physics , 131 (4), 044127 , 2009 , IF: 3.093 , 6/33 [Q1]
Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation , , Chemosphere , 76 (5), 683-689 , 2009 , IF: 3.253 , 22/178 [Q1]
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates , , Physical Chemistry Chemical Physics (PCCP) , 11 (26), 5222-5226 , 2009 , IF: 4.116 , 3/33 [Q1]
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach , , Journal of Chemical Physics , 130 (8), 084107 , 2009 , IF: 3.093 , 6/33 [Q1]
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride , , Chemical Communications , (18), 2508-2510 , 2009 , IF: 5.504 , 15/137 [Q1]
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments , , Chemistry - A European Journal , 15 (3), 580 - 584 , 2009 , IF: 5.382 , 16/137 [Q1]
Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) , , Journal of Physical Chemistry A , 113 (27), 7899-7908 , 2009 , IF: 2.899 , 8/33 [Q1]
A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions , , Journal of Physical Chemistry A , 113 (22), 6375-6380 , 2009 , IF: 2.899 , 8/33 [Q1]
2008
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach , , Journal of Chemical Theory and Computation (JCTC) , 4 (4) 614-625 , 2008 , IF: 4.274 , [Q1]
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals , , Journal of Physical Chemistry A , 112 (51), 13566-13573 , 2008 , IF: 2.871
An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities , , Journal of Organic Chemistry , 73 (22) 9109-9120 , 2008 , IF: 3.952
A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment , , Angewandte Chemie int. Ed. , 47 (28), 5179-5182 , 2008 , IF: 10.879
Synthesis of Tricyclic Phosphonopyrrolidines via IMDAF: Experimental and Theoretical Investigation of the Observed Stereoselectivity , , Journal of Organic Chemistry , 73 (20), 7921-7927 , 2008 , IF: 3.952
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks , , Journal of Chemical Information and Modeling (JCIM) , 48 ( 7), 1530-1541 , 2008 , IF: 3.643 , [Q1]
MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth , , Journal of Physical Chemistry C , 112 (25), 9186-9191 , 2008 , IF: 3.396 , [Q1]
Molecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles , , Journal of Physical Chemistry B , 112 (5), 1508 -1514 , 2008 , IF: 4.189
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks , , Molecular Simulation , 34 (2) ,193-199 , 2008 , IF: 1.325
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations , , Journal of Chemical Information and Modeling (JCIM) , 48 (12), 2414–2424 , 2008 , IF: 3.643 , [Q1]
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons , , ChemPhysChem , 9 (16), 2349-2358 , 2008 , IF: 3.636
Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines , , Journal of Organic Chemistry , 73 (14) 5481-5488 , 2008 , IF: 3.952
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments , , Journal of Physical Chemistry B , 112 (25), 7618-7630 , 2008 , IF: 4.189 , [Q1]
Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations , , Radiation Research , 169 (1), 8-18 , 2008 , IF: 3.043
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors , , ChemPhysChem , 9 (1), 124-140 , 2008 , IF: 3.636
2007
arbon-Centered Radical Addition and β-Scission Reactions: Modeling of Activation Energies and Pre-exponential Factors , , Journal of Physical Chemistry A , 9 (1), 124-140 , 2007 , IF: 2.918
Ab Initio Study of Poly(vinyl chloride) Propagation Kinetics: Head-to-Head versus Head-to-Tail Additions , , ChemPhysChem , 8, 541-552 , 2007 , IF: 3.502 , 23/111 [Q1]
Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position: Puckering Potential and Thermodynamic Properties , , Journal of Physical Chemistry A , 111 (14), 2797-2803 , 2007 , IF: 2.918
Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship , , Macromolecules , 40 (26), 9590–9602 , 2007 , IF: 4.802
Modeling elementary reactions in coke formation from first principles , , Molecular Simulation , 33 (9), 879-887 , 2007 , IF: 1.133
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data , , Journal of Chemical Theory and Computation (JCTC) , 3 (4), 1420–1434 , 2007 , IF: 4.308
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons? , , Chemical Physics Letters , 444 (1-3), 17-22 , 2007 , IF: 2.207
Novel Synthesis of 3,4-Diaminobutanenitriles and 4-Amino-2-butenenitriles from 2-(Cyanomethyl)aziridines through Intermediate Aziridinium Salts: An Experimental and Theoretical Approach , , Journal of Organic Chemistry , 72 (13), 4733-4740 , 2007 , IF: 3.959
Global DFT-Based Reactivity Indicators: An Assessment of Theoretical Procedures in Zeolite Catalysis , , Journal of Physical Chemistry C , 111 (7), 3028-3037 , 2007 , IF: -.----
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals , , Journal of Organic Chemistry , 72 (2), 348-356 , 2007 , IF: 3.959
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis: An Overview of Theoretical Contributions , , Industrial & Engineering Chemistry Research , 46 (26), 8832-8838 , 2007 , IF: 1.749
Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons , , Journal of Physical Chemistry A , 111 (46), 11771–11786 , 2007 , IF: 2.918
Electrophilicity and nucleophilicity index for radicals , , Organic Letters , 9 (14), 2721-2724 , 2007 , IF: 4.802
Vibrational Modes in partially optimized molecular systems , , Journal of Chemical Physics , 126 (22), 224102 , 2007 , IF: 3.044
Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons , , Angewandte Chemie int. Ed. , 46 (8), 1311-1314 , 2007 , IF: 10.031
Ab Initio Study of Free-Radical Polymerization: Defect Structures in Poly(vinyl chloride) , , Macromolecules , 40 (4), 1321-1331 , 2007 , IF: 4.802
2006
X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models , , Journal of Physical Chemistry B , 110 (16), 8213-8218 , 2006 , IF: 4.115
Ab initio thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons , , Journal of Physical Chemistry A , 110 (50), 13624-13631 , 2006 , IF: 3.047
Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation , , Synthesis-Stuttgart , (13), 2260-2264 , 2006 , IF: 2.333
Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics , , ChemPhysChem , 7 (10), 2205-2214 , 2006 , IF: 3.449
Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics , , ChemPhysChem , 7 (1), 131-140 , 2006 , IF: 3.449
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene , , Journal of Physical Chemistry A , 110 (28), 8942-8951 , 2006 , IF: 3.047
Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation , , JACS (Journal of the American Chemical Society) , 128 (26), 8468-8478 , 2006 , IF: 7.696
Regio- and stereospecific ring opening of 1,1-dialkyl-2- (aryloxymethyl)aziridinium salts by bromide , , Chemical Communications , 14, 1554 -1556 , 2006 , IF: 4.521
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 , IF: 1.270
Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings , , Journal of Physical Chemistry A , 110 (10), 3838-3844 , 2006 , IF: 3.047
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint , , Chemical Physics Letters , 419 (1-3), 10-15 , 2006 , IF: 2.462
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment , , Physical Review B , 74 (24), 245103 , 2006 , IF: 3.107
The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules , , Chemical Physics Letters , 421 (1-3), 281-286 , 2006 , IF: 2.462
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization , , Microporous and Mesoporous Materials , 96 (1-3), 350-356 , 2006 , IF: 2.796
Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions , , ChemPhysChem , 7 (1), 188-199 , 2006 , IF: 3.449
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols , , Chemical Physics , 328 (1-3), 251-258 , 2006 , IF: 1.984
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? , , Chemical Physics Letters , 417(4-6), 309-315 , 2006 , IF: 2.462
Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach , , Journal of Physical Chemistry A , 110 (14) , 6504-6513 , 2006 , IF: 3.047
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , , Journal of Physical Chemistry B , 110 (16), 8204–8212 , 2006 , IF: 4.115
First-principles calculation of the EPR g tensor in extended periodic systems , , Physical Review B , 73 (11), 115113 , 2006 , IF: 3.107
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , , Angewandte Chemie int. Ed. , 45 (11), 1714-1719 , 2006 , IF: 10.232
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities , , Journal of Chemical Physics , 124 (4), 044314 , 2006 , IF: 3.166
2005
Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides , , Physical Chemistry Chemical Physics (PCCP) , 7 (2), 240-249 , 2005 , IF: 2.519
Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols , , Journal of Physical Chemistry A , 109 (42), 9617–9626 , 2005 , IF: 2.898
N-Alkenyl-2-aziridinylmethyl Radicals and N-Alkenylaminyl Radicals in Cascade Cyclizations to Pyrrolizidines and Indolizidines , , Journal of Organic Chemistry , 70 (9), 3674-3681 , 2005 , IF: 3.675
Ab initio EPR study of S and Se defects in alkali halides , , International Journal of Quantum Chemistry , 102 (4), 409-414 , 2005 , IF: 1.192
DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites , , Journal of Physical Chemistry B , 109 (16), 7952–7960 , 2005 , IF: 4.033
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? , , Chemical Physics Letters , 402 (4-6), 479 - 484 , 2005 , IF: 2.438
Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates , , ChemPhysChem , 6 (1), 180-189 , 2005 , IF: 2.519
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals , , Journal of Physical Chemistry A , 109 (33), 7466-7480 , 2005 , IF: 2.898
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? , , Chemical Physics , 314 (1-3), 109-117 , 2005 , IF: 1.934
Comparative study of kinetics and reactivity indices of free radical polymerization reactions , , International Journal of Quantum Chemistry , 102 (4), 454-460 , 2005 , IF: 1.192
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations , , International Journal of Quantum Chemistry , 101 (6), 761-769 , 2005 , IF: 1.192
2004
Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine , , Journal of Physical Chemistry A , 108 (51), 11321-11332 , 2004 , IF: 2.639
Reactivity Indices for Radical Reactions Involving Polyaromatics , , Journal of Physical Chemistry A , 108 (35) , 7281-7290 , 2004 , IF: 2.639
DFT-EPR study of radiation-induced radicals in α-D-glucose , , International Journal of Quantum Chemistry , 99 (2), 102-108 , 2004 , IF: 1.392
Reactivity and aromaticity of polyaromatics in radical cyclization reactions , , International Journal of Quantum Chemistry , 96(6), 568-576 , 2004 , IF: 1.392
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 , IF: 1.489
Efficient Use of Bifunctional Acid−Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites , , JACS (Journal of the American Chemical Society) , 126 (30), 9162–9163 , 2004 , IF: 6.903
Ab initio group contribution method for activation energies for radical additions , , AIChE Journal , 50 (2), 426-444 , 2004 , IF: 1.761
2003
Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations , , Journal of Physical Chemistry A , 107(17), 3139-3145 , 2003 , IF: 2.792
Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity , , International Journal of Quantum Chemistry , 91(3), 363-368 , 2003 , IF: 1.171
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state , , International Journal of Quantum Chemistry , 91(3), 511-516 , 2003 , IF: 1.171
A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations , , Chemical Society Reviews , 32 (3), 151-157 , 2003 , IF: 9.569
Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions , , Journal of Physical Chemistry A , 107 (43), 9147-9159 , 2003 , IF: 2.792
Ab initio study on elementary radical reactions in coke formation , , International Journal of Quantum Chemistry , 91(3), 384-388 , 2003 , IF: 1.171
2002
The Kinetics of Cyclization Reactions on Polyaromatics from First Principles , , ChemPhysChem , 3 (10), 863–870 , 2002 , IF: 3.862
Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) , , Journal of Physical Chemistry A , 106 (38), 8945-8950 , 2002 , IF: 2.765
Ab Initio Studies of Thermal Syn-Elimination Reactions in Carbonates: Effect of Structure on Reactivity , , Journal of Physical Chemistry A , 106 (51), 12370–12375 , 2002 , IF: 2.765
Micropatterning of polyurethanes with lasers , , Polymer International , 51(11), 1172–1177 , 2002 , IF: 1.026
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature , , E-Polymers , 049 , 2002 , IF: --.---
2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , , Journal of Physical Chemistry A , 105 (38), 8794–8804 , 2001 , IF: 2.630
v-representability of one-body density matrices , , Physical Review A , 64 (4), 042512 , 2001 , IF: 2.810
Ab Initio Study of Radical Reactions: Cyclization Pathways for the Butylbenzene Radical (II) , , Journal of Physical Chemistry A , 105 (32), 7713–7723 , 2001 , IF: 2.630
Ab Initio and Experimental Study on Thermally Degradable Polycarbonates: The Effect of Substituents on the Reaction Rates , , JACS (Journal of the American Chemical Society) , 123 (43), 10650–10657 , 2001 , IF: 6.079
2000
Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I) , , Journal of Physical Chemistry A , 104 (46), 10939–10950 , 2000 , IF: 2.754