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- Xin Guo, Daisuke Minakata, and John Crittenden . Computer-Based First-Principles Kinetic Monte Carlo Simulation of Polyethylene Glycol Degradation in Aqueous Phase UV/H2O2 Advanced Oxidation Process. Environmental Science & Technology 2014, 48 (18) , 10813-10820. https://doi.org/10.1021/es5029553
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- Eisa Zarepour, Adesoji A. Adesina, Mahbub Hassan, and Chun Tung Chou . Innovative Approach to Improving Gas-to-Liquid Fuel Catalysis via Nanosensor Network Modulation. Industrial & Engineering Chemistry Research 2014, 53 (14) , 5728-5736. https://doi.org/10.1021/ie403931x
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- Shaghayegh Hamzehlou, Yuri Reyes, and Jose R. Leiza . A New Insight into the Formation of Polymer Networks: A Kinetic Monte Carlo Simulation of the Cross-Linking Polymerization of S/DVB. Macromolecules 2013, 46 (22) , 9064-9073. https://doi.org/10.1021/ma4016054
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- Anna Synak, Piotr Bojarski, Beata Grobelna, Leszek Kułak, and Aneta Lewkowicz . Determination of Local Dye Concentration in Hybrid Porous Silica Thin Films. The Journal of Physical Chemistry C 2013, 117 (21) , 11385-11392. https://doi.org/10.1021/jp401839j
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- Kevin Leu, Eric Kervio, Benedikt Obermayer, Rebecca M. Turk-MacLeod, Caterina Yuan, Jesus-Mario Luevano, Jr., Eric Chen, Ulrich Gerland, Clemens Richert, and Irene A. Chen . Cascade of Reduced Speed and Accuracy after Errors in Enzyme-Free Copying of Nucleic Acid Sequences. Journal of the American Chemical Society 2013, 135 (1) , 354-366. https://doi.org/10.1021/ja3095558
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- Tobias J. Pflock, Silke Oellerich, June Southall, Richard J. Cogdell, G. Matthias Ullmann, and Jürgen Köhler . The Electronically Excited States of LH2 Complexes from Rhodopseudomonas acidophila Strain 10050 Studied by Time-Resolved Spectroscopy and Dynamic Monte Carlo Simulations. I. Isolated, Non-Interacting LH2 Complexes. The Journal of Physical Chemistry B 2011, 115 (28) , 8813-8820. https://doi.org/10.1021/jp202353c
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- Won Jung, Seongeun Yang and Jaeyoung Sung. Novel Chemical Kinetics for a Single Enzyme Reaction: Relationship between Substrate Concentration and the Second Moment of Enzyme Reaction Time. The Journal of Physical Chemistry B 2010, 114 (30) , 9840-9847. https://doi.org/10.1021/jp1001868
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- Rob D. Coalson and Mary Hongying Cheng. Discrete-State Representation of Ion Permeation Coupled to Fast Gating in a Model of ClC Chloride Channels: Comparison to Multi-ion Continuous Space Brownian Dynamics Simulations. The Journal of Physical Chemistry B 2010, 114 (3) , 1424-1433. https://doi.org/10.1021/jp907965b
- Russell Whitesides and Michael Frenklach. Detailed Kinetic Monte Carlo Simulations of Graphene-Edge Growth. The Journal of Physical Chemistry A 2010, 114 (2) , 689-703. https://doi.org/10.1021/jp906541a
- Zhanghan Wu, Vlad Elgart, Hong Qian and Jianhua Xing. Amplification and Detection of Single-Molecule Conformational Fluctuation through a Protein Interaction Network with Bimodal Distributions. The Journal of Physical Chemistry B 2009, 113 (36) , 12375-12381. https://doi.org/10.1021/jp903548d
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- Dieter Armbruster, John D. Nagy, E. A. F. van de Rijt and J. E. Rooda. Dynamic Simulations of Single-Molecule Enzyme Networks. The Journal of Physical Chemistry B 2009, 113 (16) , 5537-5544. https://doi.org/10.1021/jp807520f
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- Andrea Maranzana,, John R. Barker, and, Glauco Tonachini. Oxidation of Ethyne and But-2-yne. 2. Master Equation Simulations. The Journal of Physical Chemistry A 2008, 112 (16) , 3666-3675. https://doi.org/10.1021/jp077180k
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- Ma Juan,, Zhonghuai Hou, and, Houwen Xin. Theoretical Study on the Effects of Internal Noise for Rate Oscillations during CO Oxidation on Platinum(110) Surfaces. The Journal of Physical Chemistry A 2007, 111 (45) , 11500-11505. https://doi.org/10.1021/jp073890e
- David Lepzelter,, Keun-Young Kim, and, Jin Wang. Dynamics and Intrinsic Statistical Fluctuations of a Gene Switch. The Journal of Physical Chemistry B 2007, 111 (34) , 10239-10247. https://doi.org/10.1021/jp071735u
- Thanh Lam Nguyen,, Shaun A. Carl,, Minh Tho Nguyen, and, Jozef Peeters. Quantum Chemical and Statistical Rate Investigation of the CF2(a3B1) + NO(X2Π) Reaction: A Fast Chemical Quenching Process. The Journal of Physical Chemistry A 2007, 111 (29) , 6628-6636. https://doi.org/10.1021/jp068284i
- Thanh Lam Nguyen,, Jozef Peeters, and, Luc Vereecken. Theoretical Reinvestigation of the O(3P) + C6H6 Reaction: Quantum Chemical and Statistical Rate Calculations. The Journal of Physical Chemistry A 2007, 111 (19) , 3836-3849. https://doi.org/10.1021/jp0660886
- Antonio M. Puertas, , Gerardo Odriozola. Linking Phase Behavior and Reversible Colloidal Aggregation at Low Concentrations: Simulations and Stochastic Mean Field Theory. The Journal of Physical Chemistry B 2007, 111 (20) , 5564-5572. https://doi.org/10.1021/jp068698b
- Kyungchan Chae and, Angela Violi. Thermal Decomposition of Decalin: An Ab Initio Study. The Journal of Organic Chemistry 2007, 72 (9) , 3179-3185. https://doi.org/10.1021/jo062324x
- Yonghua Wang,, Yan Li, and, Bin Wang. Stochastic Simulations of the Cytochrome P450 Catalytic Cycle. The Journal of Physical Chemistry B 2007, 111 (16) , 4251-4260. https://doi.org/10.1021/jp071222n
- Dimitrios Meimaroglou,, Apostolos Krallis,, Vassilis Saliakas, and, Costas Kiparissides. Prediction of the Bivariate Molecular Weight - Long Chain Branching Distribution in Highly Branched Polymerization Systems Using Monte Carlo and Sectional Grid Methods. Macromolecules 2007, 40 (6) , 2224-2234. https://doi.org/10.1021/ma0623439
- Hongli Wang,, Zhengping Fu,, Xinhang Xu, and, Qi Ouyang. Pattern Formation Induced by Internal Microscopic Fluctuations. The Journal of Physical Chemistry A 2007, 111 (7) , 1265-1270. https://doi.org/10.1021/jp0674064
- Marco A. J. Iafolla and, David R. McMillen. Extracting Biochemical Parameters for Cellular Modeling: A Mean-Field Approach. The Journal of Physical Chemistry B 2006, 110 (43) , 22019-22028. https://doi.org/10.1021/jp062739m
- Thanh Lam Nguyen,, Jozef Peeters, and, Luc Vereecken. Quantum Chemical and Statistical Rate Study of the Reaction of O(3P) with Allene: O-Addition and H-Abstraction Channels. The Journal of Physical Chemistry A 2006, 110 (44) , 12166-12176. https://doi.org/10.1021/jp0639905
- Harpreet S. Juneja,, Asad Iqbal,, Junpin Yao, and, Farhang Shadman. Mechanism and Kinetics of Nonequilibrium and Multilayer Adsorption and Desorption of Gases on Solids. Industrial & Engineering Chemistry Research 2006, 45 (19) , 6585-6593. https://doi.org/10.1021/ie060475k
- Ian J. Laurenzi, , John D. Bartels, , Scott L. Diamond. Regression of Multicomponent Sticking Probabilities Using a Genetic Algorithm. Industrial & Engineering Chemistry Research 2006, 45 (16) , 5482-5488. https://doi.org/10.1021/ie051159t
- M. Ethayaraja,, Kanchan Dutta, and, Rajdip Bandyopadhyaya. Mechanism of Nanoparticle Formation in Self-Assembled Colloidal Templates: Population Balance Model and Monte Carlo Simulation. The Journal of Physical Chemistry B 2006, 110 (33) , 16471-16481. https://doi.org/10.1021/jp0623645
- Thanh Lam Nguyen,, Luc Vereecken, and, Jozef Peeters. Quantum Chemical and Theoretical Kinetics Study of the O(3P) + C2H2 Reaction: A Multistate Process. The Journal of Physical Chemistry A 2006, 110 (21) , 6696-6706. https://doi.org/10.1021/jp055961k
- Dennis C. Wylie,, Yuko Hori,, Aaron R. Dinner, and, Arup K. Chakraborty. A Hybrid Deterministic−Stochastic Algorithm for Modeling Cell Signaling Dynamics in Spatially Inhomogeneous Environments and under the Influence of External Fields. The Journal of Physical Chemistry B 2006, 110 (25) , 12749-12765. https://doi.org/10.1021/jp056231f
- Thanh Lam Nguyen,, Bart Dils,, Shaun Avondale Carl,, Luc Vereecken, and, Jozef Peeters. Experimental and Theoretical Studies of the C2F4 + O Reaction: Nonadiabatic Reaction Mechanism. The Journal of Physical Chemistry A 2005, 109 (43) , 9786-9794. https://doi.org/10.1021/jp053585y
- Ravi Radhakrishnan and, Tamar Schlick. Fidelity Discrimination in DNA Polymerase β: Differing Closing Profiles for a Mismatched (G:A) versus Matched (G:C) Base Pair. Journal of the American Chemical Society 2005, 127 (38) , 13245-13252. https://doi.org/10.1021/ja052623o
- Thanh Lam Nguyen,, Luc Vereecken,, Xin Juan Hou,, Minh Tho Nguyen, and, Jozef Peeters. Potential Energy Surfaces, Product Distributions and Thermal Rate Coefficients of the Reaction of O(3P) with C2H4(XAg): A Comprehensive Theoretical Study. The Journal of Physical Chemistry A 2005, 109 (33) , 7489-7499. https://doi.org/10.1021/jp052970k
- Christopher Fockenberg,, Ralph E. Weston, Jr., and, James T. Muckerman. Product Study of the Reaction of CH3 with OH Radicals at Low Pressures and Temperatures of 300 and 612 K†. The Journal of Physical Chemistry B 2005, 109 (17) , 8415-8427. https://doi.org/10.1021/jp045792o
- Patrick B. Warren and, Pieter Rein ten Wolde. Chemical Models of Genetic Toggle Switches. The Journal of Physical Chemistry B 2005, 109 (14) , 6812-6823. https://doi.org/10.1021/jp045523y
- Bogdan Nowakowski and, Andrzej L. Kawczyński. Master Equation Simulations of Bistable and Excitable Dynamics in a Model of a Thermochemical System. The Journal of Physical Chemistry A 2005, 109 (14) , 3134-3138. https://doi.org/10.1021/jp047747m
- Viktor Chikan,, Boris Nizamov, and, Stephen R. Leone. Product State Distributions of Vibrationally Excited CO(v) for the CH(X2Π) and CH(A2Δ) Channels of the C2H + O(3P) Reaction. The Journal of Physical Chemistry A 2004, 108 (49) , 10770-10782. https://doi.org/10.1021/jp040317b
- G. Cota-Sanchez,, G. Soucy,, A. Huczko,, J. Beauvais, and, D. Drouin. Effect of Iron Catalyst on the Synthesis of Fullerenes and Carbon Nanotubes in Induction Plasma. The Journal of Physical Chemistry B 2004, 108 (50) , 19210-19217. https://doi.org/10.1021/jp047629z
- Winnie Chien, Victor Anbalagan, Melvin Zandler, Michael Van Stipdonk, Dorothy Hanna, Garold Gresham, Gary Groenewold. Intrinsic hydration of monopositive uranyl hydroxide, nitrate, and acetate cations. Journal of the American Society for Mass Spectrometry 2004, 15 (6) , 777-783. https://doi.org/10.1021/jasms.8b02183
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- Wolfgang R. Plass, R. Graham Cooks. A model for energy transfer in inelastic molecular collisions applicable at steady state or non-steady state and for an arbitrary distribution of collision energies. Journal of the American Society for Mass Spectrometry 2003, 14 (12) , 1348-1359. https://doi.org/10.1021/jasms.8b01902
- Garold L. Gresham,, Anita K. Gianotto,, Peter de B. Harrington,, Libo Cao,, Jill R. Scott,, John E. Olson,, Anthony D. Appelhans,, Michael J. Van Stipdonk, and, Gary. S. Groenewold. Gas-Phase Hydration of U(IV), U(V), and U(VI) Dioxo Monocations. The Journal of Physical Chemistry A 2003, 107 (41) , 8530-8538. https://doi.org/10.1021/jp035443e
- Gil Benkö,, Christoph Flamm, and, Peter F. Stadler. A Graph-Based Toy Model of Chemistry. Journal of Chemical Information and Computer Sciences 2003, 43 (4) , 1085-1093. https://doi.org/10.1021/ci0200570
- Yutian Zhu,, Lijia An, and, Wei Jiang. Monte Carlo Simulation of the Grafting of Maleic Anhydride onto Polypropylene at Higher Temperature. Macromolecules 2003, 36 (10) , 3714-3720. https://doi.org/10.1021/ma0342168
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