Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations

Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests

(2016) Tatiana Vasilevskaya et al.   Journal of Chemical Theory and Computation

Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin

(2015) Victoria E. J. Berryman et al.   Journal of Chemical Theory and Computation

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

(2015) Pragya Verma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM description of periodic systems

(2015) K. Doll et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Modulating the magnetic behavior of Fe(ii)–MOF-74 by the high electron affinity of the guest molecule

(2015) Sungmin Han et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale Model for a Metal–Organic Framework: High-Spin Rebound Mechanism in the Reaction of the Oxoiron(IV) Species of Fe-MOF-74

(2015) Hajime Hirao et al.   ACS Catalysis

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

(2014) Jessica K. Bristow et al.   Journal of Chemical Theory and Computation

Understanding the H2 Sorption Trends in the M-MOF-74 Series (M = Mg, Ni, Co, Zn)

(2014) Tony Pham et al.   Journal of Physical Chemistry C

Structural Complexity in Metal–Organic Frameworks: Simultaneous Modification of Open Metal Sites and Hierarchical Porosity by Systematic Doping with Defective Linkers

(2014) Zhenlan Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

(2014) Dianne J. Xiao et al.   Nature Chemistry

First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers

(2013) Qiuju Zhang et al.   INORGANIC CHEMISTRY

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

(2013) Pragya Verma et al.   Journal of Physical Chemistry C

Understanding the Adsorption Mechanism of C2H2, CO2, and CH4 in Isostructural Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites

(2013) Xin-Juan Hou et al.   Journal of Physical Chemistry C

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

(2013) Sareeya Bureekaew et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation

(2013) Heejin Kim et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

(2013) Stephen J. Geier et al.   Chemical Science

The effects of electronic polarization on water adsorption in metal-organic frameworks: H2O in MIL-53(Cr)

(2012) Jordi Cirera et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

(2012) L. Vanduyfhuys et al.   Journal of Chemical Theory and Computation

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg

(2012) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites

(2012) E. D. Bloch et al.   SCIENCE

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Effects of Protein Environment and Dispersion on the Formation of Ferric-Superoxide Species inmyo-Inositol Oxygenase (MIOX): A Combined ONIOM(DFT:MM) and Energy Decomposition Analysis

(2011) Hajime Hirao   JOURNAL OF PHYSICAL CHEMISTRY B

Selective Binding of O2over N2in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites

(2011) Eric D. Bloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The iron member of the CPO-27 coordination polymer series: Synthesis, characterization, and intriguing redox properties

(2011) Matthias Märcz et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

(2011) Lung Wa Chung et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Metal−Organic Frameworks with Functional Pores for Recognition of Small Molecules

(2010) Banglin Chen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

(2010) Carlo Lamberti et al.   CHEMICAL SOCIETY REVIEWS

A force field for dynamic Cu-BTC metal-organic framework

(2010) Lei Zhao et al.   JOURNAL OF MOLECULAR MODELING

Solvothermal Synthesis of Fe-MOF-74 and Its Catalytic Properties in Phenol Hydroxylation

(2010) Samiran Bhattacharjee et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

(2010) Maxim Tafipolsky et al.   Journal of Physical Chemistry C

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

(2010) L. Valenzano et al.   Journal of Physical Chemistry C

Highly-Selective and Reversible O2Binding in Cr3(1,3,5-benzenetricarboxylate)2

(2010) Leslie J. Murray et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective sorption of oxygen and nitric oxide by an electron-donating flexible porous coordination polymer

(2010) Satoru Shimomura et al.   Nature Chemistry

Trapping and spectroscopic characterization of an FeIII-superoxo intermediate from a nonheme mononuclear iron-containing enzyme

(2010) M. M. Mbughuni et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An efficient implementation of a QM–MM method in SIESTA

(2010) Carlos F. Sanz-Navarro et al.   THEORETICAL CHEMISTRY ACCOUNTS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Systematic First Principles Parameterization of Force Fields for Metal−Organic Frameworks using a Genetic Algorithm Approach

(2009) Maxim Tafipolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis

(2009) David S. Coombes et al.   Journal of Physical Chemistry C

The oxycoal process with cryogenic oxygen supply

(2009) Alfons Kather et al.   NATURWISSENSCHAFTEN

Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites

(2009) D. Britt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Gas Storage in Nanoporous Materials

(2008) Russell E. Morris et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural Changes and Coordinatively Unsaturated Metal Atoms on Dehydration of Honeycomb Analogous Microporous Metal–Organic Frameworks

(2008) Pascal D. C. Dietzel et al.   CHEMISTRY-A EUROPEAN JOURNAL

Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand

(2008) Pascal D. C. Dietzel et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers

(2008) Jeffery A. Greathouse et al.   Journal of Physical Chemistry C

Enhanced H2Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions

(2008) Wei Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores

(2008) Stephen R. Caskey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High Uptakes of CO2and CH4in Mesoporous MetalOrganic Frameworks MIL-100 and MIL-101

(2008) Philip L. Llewellyn et al.   LANGMUIR

Metal-organic frameworks with high capacity and selectivity for harmful gases

(2008) D. Britt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hybrid porous solids: past, present, future

(2007) Gérard Férey   CHEMICAL SOCIETY REVIEWS

Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake

(2007) Shengqian Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY