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References from Dynamic catalysis of sub-nanometer metal clusters in oxygen dissociation. Local targets link to admitted publications; unresolved targets remain external evidence.
Manufacture and uses of ethylene oxide and ethylene glycol
10.1021/ie50492a013 · 1950 · External reference
Ullmann’s encyclopedia of industrial chemistry
10.1108/eb049034 · 1988 · External reference
Epoxidation of propylene on NaCl-Modified VCe1-x cux oxide catalysts with direct molecular oxygen as the oxidant
10.1016/s0021-9517(02)93753-x · 2002 · External reference
Ethylene epoxidation on Ag(100), Ag(110), and Ag(111): A joint Ab initio and kinetic monte carlo study and comparison with experiments
10.1021/acscatal.8b04512 · 2019 · External reference
Promoters in heterogeneous catalysis: the role of Cl on ethylene epoxidation over Ag
10.1016/j.jcat.2014.01.002 · 2014 · External reference
Shape- and size-specific chemistry of Ag nanostructures in catalytic ethylene Epoxidation
10.1002/cctc.200900231 · 2010 · External reference
A comparison between epoxidation and degradation of ethylene and propylene over silver
10.1016/s0167-2991(08)64209-3 · 1993 · External reference
Direct propylene epoxidation over modified Ag/CaCO3 catalysts
10.1016/j.apcata.2006.01.023 · 2006 · External reference
Preparation and particle size effects of Ag/Α-Al2O3 catalysts for ethylene epoxidation
10.1016/j.jcat.2017.10.001 · 2017 · External reference
The role of chlorine promoters in catalytic ethylene epoxidation over the Ag (110) surface
10.1016/0378-5963(84)90051-5 · 1984 · External reference
Increased silver activity for direct propylene epoxidation via subnanometer size effects
10.1126/science.1185200 · 2010 · External reference
Reaction mechanism for direct propylene epoxidation by alumina-supported silver aggregates: the role of the particle/support interface
10.1021/cs4009368 · 2014 · External reference
Revisiting active sites in heterogeneous catalysis: their structure and their dynamic behaviour
10.1016/j.apcata.2013.05.029 · 2014 · External reference
Dynamic behavior of metal nanoparticles for catalysis
10.1016/j.nantod.2018.04.005 · 2018 · External reference
Ethylene dehydrogenation on Pt4,7,8 clusters on Al2O3: strong cluster size dependence linked to preferred catalyst morphologies
10.1021/acscatal.7b00409 · 2017 · External reference
Metastable structures in cluster catalysis from first-principles: structural ensemble in reaction conditions and metastability triggered reactivity
10.1021/jacs.7b11239 · 2018 · External reference
Structural rearrangements of subnanometer cu oxide clusters govern catalytic oxidation
10.1021/acscatal.0c00824 · 2020 · External reference
Oxidation dynamics of supported catalytic Cu clusters: coupling to fluxionality
2021 · External reference
Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation
10.1038/s41467-019-13509-3 · 2019 · External reference
Adsorption-induced liquid-to-solid phase transition of Cu clusters in catalytic dissociation of CO2
10.1021/acs.jpclett.0c02499 · 2020 · External reference
Structural dynamics of Ru clusters during nitrogen dissociation in ammonia Synthesis
10.1039/d2cp00678b · 2022 · External reference
Size-sensitive dynamic catalysis of subnanometer Cu Clusters in CO2 dissociation
10.1021/acs.jpclett.1c00506 · 2021 · External reference
Size-dependent phase transitions boost catalytic activity of sub-nanometer gold clusters
10.1063/5.0084165 · 2022 · External reference
DFT-based metadynamics simulation of proton diffusion in tetragonal zirconia at 1500 K
10.1016/j.jnucmat.2015.01.002 · 2015 · External reference
Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics
10.1016/j.molliq.2021.115624 · 2021 · External reference
High-temperature decomposition of diisopropyl methylphosphonate on alumina: mechanistic predictions from Ab initio molecular dynamics
10.1021/acs.jpcc.1c05632 · 2021 · External reference
The role of non adiabatic mechanisms in the dissociation dynamics of O2 on silver surfaces
10.1016/0039-6028(95)01269-9 · 1996 · External reference
The mechanism of ethylene epoxidation catalysis
10.1007/s10562-012-0957-3 · 2013 · External reference
DFT study of formaldehyde oxidation on silver cluster by active oxygen and hydroxyl groups: mechanism comparison and synergistic effect
10.1016/j.cattod.2018.06.021 · 2020 · External reference
Silicon liquid structure and crystal nucleation from Ab initio deep metadynamics
10.1103/physrevlett.121.265701 · 2018 · External reference
Unresolved reference
External reference
Free energy from constrained molecular dynamics
10.1063/1.477419 · 1998 · External reference
Using metadynamics to obtain the free energy landscape for cation diffusion in functional ceramics: dopant distribution control in rare earth-doped BaTiO3
10.1002/adfm.201905077 · 2020 · External reference
Metadynamics simulations of strontium-vacancy diffusion in SrTiO3
2021 · External reference
Escaping free-energy minima
10.1073/pnas.202427399 · 2002 · External reference
Well-tempered metadynamics: a smoothly converging and tunable free-energy method
10.1103/physrevlett.100.020603 · 2008 · External reference
Metadynamics with adaptive gaussians
10.1021/ct3002464 · 2012 · External reference
Well-tempered metadynamics converges asymptotically
10.1103/physrevlett.112.240602 · 2014 · External reference
A time-independent free energy estimator for metadynamics
10.1021/jp504920s · 2015 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Cp2k: atomistic simulations of condensed matter systems
10.1002/wcms.1159 · 2014 · External reference
Relativistic separable dual-space gaussian pseudopotentials from H to Rn
10.1103/physrevb.58.3641 · 1998 · External reference
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
10.1063/1.2770708 · 2007 · External reference
A unified formulation of the constant temperature molecular dynamics methods
10.1063/1.447334 · 1984 · External reference
Efficiency of Ab-initio total energy calculations for metals and semiconductors using a plane-wave basis Set
10.1016/0927-0256(96)00008-0 · 1996 · External reference
Efficient iterative schemes for Ab initio total-energy calculations using a plane-wave basis set
10.1103/physrevb.54.11169 · 1996 · External reference
From ultrasoft pseudopotentials to the projector augmented-wave method
10.1103/physrevb.59.1758 · 1999 · External reference
Projector augmented-wave method
10.1103/physrevb.50.17953 · 1994 · External reference
Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network
10.1021/ja801648h · 2008 · External reference
Thermochemistry in Gaussian
2000 · External reference
Global activity search uncovers reaction induced concomitant catalyst restructuring for alkane dissociation on model Pt catalysts
10.1021/acscatal.0c05421 · 2021 · External reference
Structural variation of silver clusters from Ag13 to Ag 160
10.1021/jp0711895 · 2007 · External reference
Thermodynamical description of a quasi-first-order phase transition from the well-tempered ensemble
10.1021/ct400859f · 2013 · External reference
Strongly cluster size dependent reaction behavior of CO with O 22 on free silver cluster anions
10.1063/1.1644103 · 2004 · External reference
Combined in Situ XPS and PTRMS study of ethylene epoxidation over silver
10.1016/j.jcat.2005.11.043 · 2006 · External reference
Insights into the electronic structure of the oxygen species active in alkene epoxidation on silver
10.1021/acscatal.5b01543 · 2015 · External reference
Are multiple oxygen species selective in ethylene epoxidation on silver?
10.1039/c7sc04728b · 2018 · External reference
Ethylene epoxidation catalyzed by silver oxide
10.1002/cctc.201000249 · 2011 · External reference
The correlation of subsurface oxygen diffusion with variations of Silver morphology in the silver–oxygen system
10.1006/jcat.1998.2388 · 1999 · External reference
The silver-oxygen system in catalysis: new insights by near ambient pressure X-Ray photoelectron spectroscopy
10.1039/c2cp22472k · 2012 · External reference
Structure sensitivity of silver-catalyzed ethylene epoxidation
10.1021/acscatal.9b02720 · 2019 · External reference
