Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite

Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

(2014) Cheng-chau Chiu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicit proton transfer in classical molecular dynamics simulations

(2014) Maarten G. Wolf et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite

(2013) Kaushik L. Joshi et al.   ENERGY & FUELS

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

Effect of Formic Acid Addition on Water Cluster Stability and Structure

(2011) Erin G. Goken et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a Transferable Reactive Force Field for Cobalt

(2010) Matthew R. LaBrosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Transfer Mediated by Water: Experimental Evidence by Neutron Diffraction

(2010) Alberto Alberti et al.   Journal of Physical Chemistry C

The unique nature of H+in water

(2010) Evgenii S. Stoyanov et al.   Chemical Science

The structure and vibrational spectra of proton hydrates: as a simplest stable ion

(2009) M. V. Vener et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton

(2009) Jessica M. J. Swanson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

(2009) Jelan Kuhn et al.   Journal of Physical Chemistry C

Molecular simulation of water adsorption in silicalite: Effect of silanol groups and different cations

(2009) A. Özgür Yazaydın et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4

(2009) Mikhail V. Vener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water nanodroplets confined in zeolite pores

(2008) François-Xavier Coudert et al.   FARADAY DISCUSSIONS

Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

(2008) J. G. O. Ojwang’ et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

(2008) Kimberly Chenoweth et al.   Journal of Physical Chemistry C

Reactive force fields for proton transfer dynamics

(2007) Sven Lammers et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY