Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks

Highly Active and Stable Single-Atom Cu Catalysts Supported by a Metal–Organic Framework

(2019) Ali M. Abdel-Mageed et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Multilink F* Method for QM/MM Calculations of Complex Systems

(2019) Xin-Ping Wu et al.   Journal of Chemical Theory and Computation

Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

(2019) Bo Yang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

(2018) Xin-Ping Wu et al.   MOLECULES

Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

(2018) Xin-Ping Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tinker 8: Software Tools for Molecular Design

(2018) Joshua A. Rackers et al.   Journal of Chemical Theory and Computation

Metal–Organic Frameworks as Platforms for Functional Materials

(2016) Yuanjing Cui et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease

(2016) Agnieszka Krzemińska et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic borylation of methane

(2016) K. T. Smith et al.   SCIENCE

Chemoselective single-site Earth-abundant metal catalysts at metal–organic framework nodes

(2016) Kuntal Manna et al.   Nature Communications

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

(2016) Sérgio Filipe Sousa et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

(2015) Elizabeth Brunk et al.   CHEMICAL REVIEWS

DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?

(2015) Yihua Sun et al.   CHEMPHYSCHEM

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

Tuning the structure and function of metal–organic frameworks via linker design

(2014) Weigang Lu et al.   CHEMICAL SOCIETY REVIEWS

Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal–Organic Frameworks

(2014) Sigurd Øien et al.   CRYSTAL GROWTH & DESIGN

Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs

(2014) Lukáš Grajciar et al.   Journal of Chemical Theory and Computation

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

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

Modeling Catalytic Steps on Extra-Framework Metal Centers in Zeolites. A Case Study on Ethylene Dimerization

(2014) Shrabani Dinda et al.   Journal of Physical Chemistry C

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study

(2013) Andranik Kazaryan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Metal–Organic Frameworks as A Tunable Platform for Designing Functional Molecular Materials

(2013) Cheng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model

(2012) Bo Wang et al.   Journal of Chemical Theory and Computation

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory

(2011) Loredana Valenzano et al.   CHEMISTRY OF MATERIALS

Modulated Synthesis of Zr-Based Metal-Organic Frameworks: From Nano to Single Crystals

(2011) Andreas Schaate et al.   CHEMISTRY-A EUROPEAN JOURNAL

Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations

(2011) Bo Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

(2011) Boris B. Averkiev et al.   Catalysis Science & Technology

Hybrid Quantum Mechanics/Molecular Mechanics Investigation of (salen)Mn for use in Metal−Organic Frameworks

(2010) Gloria A. E. Oxford et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

Metal–organic framework materials as catalysts

(2009) JeongYong Lee et al.   CHEMICAL SOCIETY REVIEWS

Selective gas adsorption and separation in metal–organic frameworks

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

A Combined QM/MM Poisson−Boltzmann Approach

(2008) Seth A. Hayik et al.   Journal of Chemical Theory and Computation

Hybrid QM/MM Investigations into the Structure and Properties of Oxygen-Donating Species in TS-1

(2008) Judy To et al.   Journal of Physical Chemistry C

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS