Baron Peters
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Année
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
25182006
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
B Peters, A Heyden, AT Bell, A Chakraborty
The Journal of chemical physics 120 (17), 7877-7886, 2004
3282004
Obtaining reaction coordinates by likelihood maximization
B Peters, BL Trout
The Journal of chemical physics 125 (5), 054108, 2006
2992006
Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5
A Heyden, B Peters, AT Bell, FJ Keil
The Journal of Physical Chemistry B 109 (5), 1857-1873, 2005
1902005
Molecular-level origins of biomass recalcitrance: decrystallization free energies for four common cellulose polymorphs
GT Beckham, JF Matthews, B Peters, YJ Bomble, ME Himmel, ...
The Journal of Physical Chemistry B 115 (14), 4118-4127, 2011
1892011
Strictosidine synthase: Mechanism of a pictet− spengler catalyzing enzyme
JJ Maresh, LA Giddings, A Friedrich, EA Loris, S Panjikar, BL Trout, ...
Journal of the American Chemical Society 130 (2), 710-723, 2008
1652008
Homogeneous nucleation of methane hydrates: Unrealistic under realistic conditions
BC Knott, V Molinero, MF Doherty, B Peters
Journal of the American Chemical Society 134 (48), 19544-19547, 2012
1492012
Extensions to the likelihood maximization approach for finding reaction coordinates
B Peters, GT Beckham, BL Trout
The Journal of chemical physics 127 (3), 034109, 2007
1472007
Path sampling calculation of methane diffusivity in natural gas hydrates from a water-vacancy assisted mechanism
B Peters, NER Zimmermann, GT Beckham, JW Tester, BL Trout
Journal of the American Chemical Society 130 (51), 17342-17350, 2008
1062008
Role of stacking disorder in ice nucleation
L Lupi, A Hudait, B Peters, M Grünwald, RG Mullen, AH Nguyen, ...
Nature 551 (7679), 218-222, 2017
952017
Nucleation of NaCl from aqueous solution: Critical sizes, ion-attachment kinetics, and rates
NER Zimmermann, B Vorselaars, D Quigley, B Peters
Journal of the American Chemical Society 137 (41), 13352-13361, 2015
872015
Reaction rate theory and rare events
B Peters
Elsevier, 2017
812017
Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid
GT Beckham, B Peters, C Starbuck, N Variankaval, BL Trout
Journal of the American Chemical Society 129 (15), 4714-4723, 2007
742007
Asparagine deamidation: pH-dependent mechanism from density functional theory
B Peters, BL Trout
Biochemistry 45 (16), 5384-5392, 2006
742006
Using the histogram test to quantify reaction coordinate error
B Peters
The Journal of chemical physics 125 (24), 241101, 2006
722006
Reaction coordinates and mechanistic hypothesis tests
B Peters
Annual review of physical chemistry 67, 669-690, 2016
672016
Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation
RG Mullen, JE Shea, B Peters
Journal of chemical theory and computation 10 (2), 659-667, 2014
672014
Methane clathrate hydrate nucleation mechanism by advanced molecular simulations
M Lauricella, S Meloni, NJ English, B Peters, G Ciccotti
The Journal of Physical Chemistry C 118 (40), 22847-22857, 2014
662014
Size-dependent surface free energy and Tolman-corrected droplet nucleation of TIP4P/2005 water
MN Joswiak, N Duff, MF Doherty, B Peters
The journal of physical chemistry letters 4 (24), 4267-4272, 2013
582013
Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency
B Peters, PG Bolhuis, RG Mullen, JE Shea
The Journal of chemical physics 138 (5), 054106, 2013
582013
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