Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations

Water Is the Oxygen Source for Methanol Produced in Partial Oxidation of Methane in a Flow Reactor over Cu-SSZ-13

(2020) Aibolat Koishybay et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cavity-controlled diffusion in 8-membered ring molecular sieve catalysts for shape selective strategy

(2019) Shushu Gao et al.   JOURNAL OF CATALYSIS

Water Molecules Facilitate Hydrogen Release in Anaerobic Oxidation of Methane to Methanol over Cu/Mordenite

(2019) Dennis Palagin et al.   ACS Catalysis

The Effect of the Active-Site Structure on the Activity of Copper Mordenite in the Aerobic and Anaerobic Conversion of Methane into Methanol

(2018) Vitaly L. Sushkevich et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Overview of Methane Hydroxylation by Copper–Oxygen Species in Enzymatic and Zeolitic Catalysts

(2018) M. Haris Mahyuddin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Viewpoint on the Partial Oxidation of Methane to Methanol Using Cu- and Fe-Exchanged Zeolites

(2018) Kimberly T. Dinh et al.   ACS Catalysis

Diffusion of methane in high-silica CHA zeolite

(2018) Hafez Maghsoudi et al.   HEAT AND MASS TRANSFER

The Nuclearity of the Active Site for Methane to Methanol Conversion in Cu-Mordenite: A Quantitative Assessment

(2018) Dimitrios K. Pappas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations

(2017) Kuk Nam Han et al.   Journal of Physical Chemistry C

Methane to Methanol: Structure–Activity Relationships for Cu-CHA

(2017) Dimitrios K. Pappas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective anaerobic oxidation of methane enables direct synthesis of methanol

(2017) Vitaly L. Sushkevich et al.   SCIENCE

Nanoscale tomography reveals the deactivation of automotive copper-exchanged zeolite catalysts

(2017) Joel E. Schmidt et al.   Nature Communications

Formation of [Cu2O2]2+ and [Cu2O]2+ toward C–H Bond Activation in Cu-SSZ-13 and Cu-SSZ-39

(2017) Bahar Ipek et al.   ACS Catalysis

Roles of Zeolite Confinement and Cu–O–Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites

(2017) M. Haris Mahyuddin et al.   ACS Catalysis

Solid-State Ion-Exchanged Cu/Mordenite Catalysts for the Direct Conversion of Methane to Methanol

(2017) Ha V. Le et al.   ACS Catalysis

Selective Oxidation of Methane to Methanol Over Cu- and Fe-Exchanged Zeolites: The Effect of Si/Al Molar Ratio

(2016) Christos Kalamaras et al.   CATALYSIS LETTERS

Synthesis of methanol from methane: Challenges and advances on the multi-step (syngas) and one-step routes (DMTM)

(2016) Marcio Jose da Silva   FUEL PROCESSING TECHNOLOGY

Catalytic Oxidation of Methane into Methanol over Copper-Exchanged Zeolites with Oxygen at Low Temperature

(2016) Karthik Narsimhan et al.   ACS Central Science

Conversion of methane to methanol on copper-containing small-pore zeolites and zeotypes

(2015) M. J. Wulfers et al.   CHEMICAL COMMUNICATIONS

Water diffusion in zeolite membranes: Molecular dynamics studies on effects of water loading and thermostat

(2015) Kuk Nam Han et al.   JOURNAL OF MEMBRANE SCIENCE

Short communication: Investigation on dynamics and self-diffusion coefficient of [BMIM][PF6] via molecular dynamics simulations

(2015) L. Bi et al.   Russian Journal of Physical Chemistry B

Methane Activation by Heterogeneous Catalysis

(2014) Raimund Horn et al.   CATALYSIS LETTERS

A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution

(2014) Ratan K. Mishra et al.   DALTON TRANSACTIONS

Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites

(2013) Rohan V. Awati et al.   Journal of Physical Chemistry C

OBGMX: A web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field

(2012) Giovanni Garberoglio   JOURNAL OF COMPUTATIONAL CHEMISTRY

Diffusion of methane in DD3R zeolite

(2012) Adam Vidoni et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Dioxygen Activation in Soluble Methane Monooxygenase

(2011) Christine E. Tinberg et al.   ACCOUNTS OF CHEMICAL RESEARCH

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5

(2011) Mark J. Abraham et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Natural gas to synthesis gas – Catalysts and catalytic processes

(2011) K. Aasberg-Petersen et al.   Journal of Natural Gas Science and Engineering

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

(2010) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility

(2010) A. García-Sánchez et al.   Journal of Physical Chemistry C

A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows

(2010) Rajamani Krishna et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Oxidation of methane by a biological dicopper centre

(2010) Ramakrishnan Balasubramanian et al.   NATURE

Partial Oxidation of Methane Over Co-ZSM-5: Tuning the Oxygenate Selectivity by Altering the Preparation Route

(2009) Nadzeya V. Beznis et al.   CATALYSIS LETTERS

Direct conversion of methane to fuels and chemicals

(2009) Anders Holmen   CATALYSIS TODAY

Molecular Simulation of Water/Alcohol Mixtures’ Adsorption and Diffusion in Zeolite 4A Membranes

(2009) Jian Yang Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energy-Efficient Syngas Production through Catalytic Oxy-Methane Reforming Reactions

(2008) Tushar V. Choudhary et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Analyzing diffusion behaviors of methanol/water through MFI membranes by molecular simulation

(2008) Jin Zhi Yang et al.   JOURNAL OF MEMBRANE SCIENCE