| 2022 | Reinhardt, Clorice R and Konstantinovsky, Daniel and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Kinetic model for reversible radical transfer in ribonucleotide reductase. In: Proceedings of the National Academy of Sciences, 119, 2022, e2202022119 |
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| 2021 | Secor, Maxim and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. In: The Journal of Physical Chemistry Letters, 12, 2021, 2206--2212 |
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| 2021 | Secor, Maxim and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Artificial Neural Networks as Propagators in Quantum Dynamics. In: The Journal of Physical Chemistry Letters, 12, 2021, 10654--10662 |
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| 2021 | Yang, Yao and Peltier, Cheyenne R. and Zeng, Rui and Schimmenti, Roberto and Li, Qihao and Huang, Xin and Yan, Zhifei and Potsi, Georgia and Selhorst, Ryan and Lu, Xinyao and Xu, Weixuan and Tader, Mariel and Soudackov, Alexander V. and Zhang, Hanguang and Krumov, Mihail and Murray, Ellen and Xu, Pengtao and Hitt, Jeremy and Xu, Linxi and Ko, Hsin-Yu and Ernst, Brian G. and Bundschu, Colin and Luo, Aileen and Markovich, Danielle and Hu, Meixue and He, Cheng and Wang, Hongsen and Fang, Jiye and DiStasio, Robert A. and Kourkoutis, Lena F. and Singer, Andrej and Noonan, Kevin J. T. and Xiao, Li and Zhuang, Lin and Pivovar, Bryan S. and Zelenay, Piotr and Herrero, Enrique and Feliu, Juan M. and Suntivich, Jin and Giannelis, Emmanuel P. and Hammes-Schiffer, Sharon and Arias, Tomás and Mavrikakis, Manos and Mallouk, Thomas E. and Brock, Joel D. and Muller, David A. and DiSalvo, Francis J. and Coates, Geoffrey W. and Abruña, Héctor D.: Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies. In: Chemical Reviews, 2021, |
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| 2021 | Veenis, Andrew J and Li, Pengfei and Soudackov, Alexander V and Hammes-Schiffer, Sharon and Bevilacqua, Philip C: Investigation of the pKa of the Nucleophilic O2' of the Hairpin Ribozyme.. In: The journal of physical chemistry. B, 125, 2021, 11869--11883 |
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| 2021 | Hutchison, Phillips and Warburton, Robert E. and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Multicapacitor Approach to Interfacial Proton-Coupled Electron Transfer Thermodynamics at Constant Potential. In: The Journal of Physical Chemistry C, 125, 2021, 21891--21901 |
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| 2021 | Barragan, Angela M. and Soudackov, Alexander V. and Luthey-Schulten, Zaida and Hammes-Schiffer, Sharon and Schulten, Klaus and Solov'yov, Ilia A.: Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc 1 Complex. In: Journal of the American Chemical Society, 143, 2021, 715--723 |
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| 2021 | Warburton, Robert E. and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer. In: Chemical Reviews, 2021, |
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| 2020 | Li, Pengfei and Soudackov, Alexander V and Koronkiewicz, Brian and Mayer, James M and Hammes-Schiffer, Sharon: Theoretical Study of Shallow Distance Dependence of Proton-Coupled Electron Transfer in Oligoproline Peptides. In: Journal of the American Chemical Society, 142, 2020, 13795--13804 |
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| 2020 | Lam, Yan-Choi and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Theory of Electrochemical Proton-Coupled Electron Transfer in Diabatic Vibronic Representation: Application to Proton Discharge on Metal Electrodes in Alkaline Solution. In: The Journal of Physical Chemistry C, 124, 2020, 27309--27322 |
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| 2019 | Lam, Yan-Choi and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Kinetics of Proton Discharge on Metal Electrodes: Effects of Vibrational Nonadiabaticity and Solvent Dynamics. In: The Journal of Physical Chemistry Letters, 10, 2019, 5312--5317 |
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| 2019 | Goldsmith, Zachary K. and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer. In: Faraday Discussions, 216, 2019, 363--378 |
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| 2019 | Lam, Yan-Choi and Soudackov, Alexander V. and Goldsmith, Zachary K. and Hammes-Schiffer, Sharon: Theory of Proton Discharge on Metal Electrodes: Electronically Adiabatic Model. In: The Journal of Physical Chemistry C, 123, 2019, 12335--12345 |
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| 2019-02 | Barragan, Angela M. and Soudackov, Alexander V. and Luthey-Schulten, Zaida and Schulten, Klaus and Hammes-Schiffer, Sharon and Solov'yov, Ilia: Unveiling the Rate-Limiting Step of the Bc1 Complex Reaction Mechanism. In: Biophysical Journal, 116, 2019-02, 419a |
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| 2018 | Li, Pengfei and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations. In: Journal of the American Chemical Society, 140, 2018, 3068--3076 |
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| 2018 | Li, Pengfei and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Impact of Mutations on the Binding Pocket of Soybean Lipoxygenase: Implications for Proton-Coupled Electron Transfer. In: The Journal of Physical Chemistry Letters, 9, 2018, 6444--6449 |
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| 2018 | Goldsmith, Zachary K and Lam, Yan Choi and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects. In: Journal of the American Chemical Society, 141, 2018, 1084--1090 |
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| 2017-05 | Hu, Shenshen and Soudackov, Alexander V and Hammes-Schiffer, Sharon and Klinman, Judith P: Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models. In: ACS Catalysis, 7, 2017-05, 3569--3574 |
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| 2017 | Ghosh, Soumya and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Role of Proton Diffusion in the Nonexponential Kinetics of Proton-Coupled Electron Transfer from Photoreduced ZnO Nanocrystals. In: ACS Nano, 11, 2017, 10295--10302 |
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| 2017 | Ghosh, Soumya and Castillo-Lora, Janelle and Soudackov, Alexander V and Mayer, James M and Hammes-Schiffer, Sharon: Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical. In: Nano Letters, 17, 2017, 5762--5767 |
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| 2016 | Yu, Tao and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Computational Insights into Five- versus Six-Coordinate Iron Center in Ferrous Soybean Lipoxygenase. In: The Journal of Physical Chemistry Letters, 7, 2016, 3429--3433 |
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| 2016 | Tchougréeff, Andrei L. and Soudackov, Alexander V. and Leusen, Jan van and Kögerler, Paul and Becker, Klaus‐Dieter and Dronskowski, Richard: Effective hamiltonian crystal field: Present status and applications to iron compounds. In: International Journal of Quantum Chemistry, 116, 2016, 282--294 |
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| 2016-06 | Ghosh, Soumya and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies. In: Journal of Chemical Theory and Computation, 12, 2016-06, 2917--2925 |
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| 2016 | Goyal, Puja and Schwerdtfeger, Christine A. and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex. In: The Journal of Physical Chemistry B, 120, 2016, 2407--2417 |
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| 2016 | Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase. In: Faraday Discussions, 195, 2016, 171--189 |
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| 2015 | Harshan, Aparna Karippara and Yu, Tao and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron--Proton Transfer. In: Journal of the American Chemical Society, 137, 2015, 13545--13555 |
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| 2015 | Goyal, Puja and Schwerdtfeger, Christine A and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol--Amine Complex. In: The Journal of Physical Chemistry B, 119, 2015, 2758--2768 |
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| 2015 | Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion. In: The Journal of Chemical Physics, 143, 2015, 194101 |
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| 2014 | Tchougréeff, A. L. and Soudackov, A. V.: Effective Hamiltonian crystal fields: Present status and applicability to magnetic interactions in polynuclear transition metal complexes. In: Russian Journal of Physical Chemistry A, 88, 2014, 1904--1913 |
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| 2014 | Ghosh, Soumya and Horvath, Samantha and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model. In: Journal of Chemical Theory and Computation, 10, 2014, 2091--2102 |
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| 2014 | Hu, Shenshen and Sharma, Sudhir C. and Scouras, Alexander D. and Soudackov, Alexander V. and Carr, Cody A. Marcus and Hammes-Schiffer, Sharon and Alber, Tom and Klinman, Judith P.: Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C--H Activation. In: Journal of the American Chemical Society, 136, 2014, 8157--8160 |
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| 2014 | Herlitschke, M. and Tchougréeff, A. L. and Soudackov, A. V. and Klobes, B. and Stork, L. and Dronskowski, R. and Hermann, R. P.: Magnetism and lattice dynamics of FeNCN compared to FeO. In: New Journal of Chemistry, 38, 2014, 4670--4677 |
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| 2014 | Schwerdtfeger, Christine A and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales. In: The Journal of Chemical Physics, 140, 2014, 034113 |
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| 2014 | Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase. In: The Journal of Physical Chemistry Letters, 5, 2014, 3274--3278 |
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| 2013 | Ko, Chaehyuk and Solis, Brian H and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Photoinduced Proton-Coupled Electron Transfer of Hydrogen-Bonded p -Nitrophenylphenol--Methylamine Complex in Solution. In: The Journal of Physical Chemistry B, 117, 2013, 316--325 |
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| 2012 | Horvath, Samantha and Fernandez, Laura E. and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production. In: Proceedings of the National Academy of Sciences, 109, 2012, 15663--15668 |
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| 2012 | Auer, Benjamin and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer: Comparison of Explicit and Implicit Solvent Simulations. In: The Journal of Physical Chemistry B, 116, 2012, 7695--7708 |
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| 2011 | Hazra, Anirban and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Correction to ``Isotope Effects on the Nonequilibrium Dyanamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution''. In: The Journal of Physical Chemistry Letters, 2, 2011, 1892--1892 |
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| 2011 | Hazra, Anirban and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution. In: The Journal of Physical Chemistry Letters, 2, 2011, 36--40 |
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| 2011 | Soudackov, Alexander V and Hazra, Anirban and Hammes-Schiffer, Sharon: Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms. In: The Journal of Chemical Physics, 135, 2011, 144115 |
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| 2010 | Venkataraman, Charulatha and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Dynamics of Photoinduced Proton-Coupled Electron Transfer at Molecule−Semiconductor Interfaces: A Reduced Density Matrix Approach. In: The Journal of Physical Chemistry C, 114, 2010, 487--496 |
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| 2010 | Ludlow, Michelle K and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Electrochemical Proton-Coupled Electron Transfer of an Osmium Aquo Complex: Theoretical Analysis of Asymmetric Tafel Plots and Transfer Coefficients. In: Journal of the American Chemical Society, 132, 2010, 1234--1235 |
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| 2010 | Edwards, Sarah J and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Impact of Distal Mutation on Hydrogen Transfer Interface and Substrate Conformation in Soybean Lipoxygenase. In: The Journal of Physical Chemistry B, 114, 2010, 6653--6660 |
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| 2010 | Hazra, Anirban and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Role of Solvent Dynamics in Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution. In: The Journal of Physical Chemistry B, 114, 2010, 12319--12332 |
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| 2009 | Edwards, Sarah J and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Analysis of Kinetic Isotope Effects for Proton-Coupled Electron Transfer Reactions. In: The Journal of Physical Chemistry A, 113, 2009, 2117--2126 |
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| 2009 | Kumarasiri, Malika and Baker, Gregory A and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Computational Approach for Ranking Mutant Enzymes According to Catalytic Reaction Rates. In: The Journal of Physical Chemistry B, 113, 2009, 3579--3583 |
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| 2009 | Edwards, Sarah J and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Driving Force Dependence of Rates for Nonadiabatic Proton and Proton-Coupled Electron Transfer: Conditions for Inverted Region Behavior. In: The Journal of Physical Chemistry B, 113, 2009, 14545--14548 |
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| 2009 | Chakravorty, Dhruva K. and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics. In: Biochemistry, 48, 2009, 10608--10619 |
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| 2009 | Venkataraman, Charulatha and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamics. In: The Journal of Chemical Physics, 131, 2009, 154502 |
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| 2009 | Ludlow, Michelle K and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Theoretical Analysis of the Unusual Temperature Dependence of the Kinetic Isotope Effect in Quinol Oxidation. In: Journal of the American Chemical Society, 131, 2009, 7094--7102 |
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| 2008 | Chakravorty, Dhruva K and Kumarasiri, Malika and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Implementation of Umbrella Integration within the Framework of the Empirical Valence Bond Approach. In: Journal of Chemical Theory and Computation, 4, 2008, 1974--1980 |
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| 2008 | Navrotskaya, Irina and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces. In: The Journal of Chemical Physics, 128, 2008, 244712 |
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| 2008 | Hammes-Schiffer, Sharon and Soudackov, Alexander V: Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry. In: The Journal of Physical Chemistry B, 112, 2008, 14108--14123 |
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| 2008 | Venkataraman, Charulatha and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Theoretical Formulation of Nonadiabatic Electrochemical Proton-Coupled Electron Transfer at Metal−Solution Interfaces. In: The Journal of Physical Chemistry C, 112, 2008, 12386--12397 |
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| 2008 | Hammes-Schiffer, Sharon and Hatcher, Elizabeth and Ishikita, Hiroshi and Skone, Jonathan H. and Soudackov, Alexander V.: Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics. In: Coordination Chemistry Reviews, 252, 2008, 384--394 |
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| 2007 | Ishikita, Hiroshi and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Buffer-Assisted Proton-Coupled Electron Transfer in a Model Rhenium−Tyrosine Complex. In: Journal of the American Chemical Society, 129, 2007, 11146--11152 |
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| 2007 | Hatcher, Elizabeth and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Proton-Coupled Electron Transfer in Soybean Lipoxygenase: Dynamical Behavior and Temperature Dependence of Kinetic Isotope Effects. In: Journal of the American Chemical Society, 129, 2007, 187--196 |
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| 2006 | Maupin, C Mark and Wong, Kim F and Soudackov, Alexander V and Kim, Sun and Voth, Gregory A: A Multistate Empirical Valence Bond Description of Protonatable Amino Acids †. In: The Journal of Physical Chemistry A, 110, 2006, 631--639 |
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| 2006 | Skone, Jonathan H and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Calculation of Vibronic Couplings for Phenoxyl/Phenol and Benzyl/Toluene Self-Exchange Reactions: Implications for Proton-Coupled Electron Transfer Mechanisms. In: Journal of the American Chemical Society, 128, 2006, 16655--16663 |
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| 2006 | Watney, James B. and Soudackov, Alexander V. and Wong, Kim F. and Hammes-Schiffer, Sharon: Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme. In: Chemical Physics Letters, 418, 2006, 268--271 |
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| 2006 | Ohta, Yasuhito and Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase. In: The Journal of Chemical Physics, 125, 2006, 144522 |
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| 2006 | Small, Yolanda A and Guallar, Victor and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Hydrogen Bonding Pathways in Human Dihydroorotate Dehydrogenase. In: The Journal of Physical Chemistry B, 110, 2006, 19704--19710 |
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| 2005 | Hatcher, Elizabeth and Soudackov, Alexander and Hammes-Schiffer, Sharon: Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions. In: Chemical Physics, 319, 2005, 93--100 |
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| 2005 | Hatcher, Elizabeth and Soudackov, Alexander and Hammes-Schiffer, Sharon: Nonadiabatic Proton-Coupled Electron Transfer Reactions: Impact of Donor−Acceptor Vibrations, Reorganization Energies, and Couplings on Dynamics and Rates. In: The Journal of Physical Chemistry B, 109, 2005, 18565--18574 |
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| 2005 | Soudackov, Alexander and Hatcher, Elizabeth and Hammes-Schiffer, Sharon: Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions. In: The Journal of Chemical Physics, 122, 2005, 014505 |
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| 2005-09 | Darkhovskii, M.B. and Soudackov, A.V. and Tchougréeff, A.L.: Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin--active iron(II) compounds. In: Theoretical Chemistry Accounts, 114, 2005-09, 97--109 |
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| 2004 | Hatcher, Elizabeth and Soudackov, Alexander V and Hammes-Schiffer, Sharon: Proton-Coupled Electron Transfer in Soybean Lipoxygenase. In: Journal of the American Chemical Society, 126, 2004, 5763--5775 |
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| 2002 | Day, Tyler J F and Soudackov, Alexander V and Čuma, Martin and Schmitt, Udo W and Voth, Gregory A: A second generation multistate empirical valence bond model for proton transport in aqueous systems. In: The Journal of Chemical Physics, 117, 2002, 5839--5849 |
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| 2001 | Tikhomirov, V A and Soudackov, A V and Basilevsky, M V: Enthalpy Surfaces for Hydrogen Atom Transfer in a Molecular Crystal. In: The Journal of Physical Chemistry A, 105, 2001, 3226--3231 |
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| 2000 | Soudackov, Alexander and Hammes-Schiffer, Sharon: Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution. In: The Journal of Chemical Physics, 113, 2000, 2385--2396 |
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| 2000 | Vener, M.V. and Rostov, I.V. and Soudackov, A.V. and Basilevsky, M.V.: Semiempirical modeling free energy surfaces for proton transfer in polar aprotic solvents. In: Chemical Physics, 254, 2000, 249--265 |
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| 1999 | Soudackov, Alexander and Hammes-Schiffer, Sharon: Multistate continuum theory for multiple charge transfer reactions in solution. In: The Journal of Chemical Physics, 111, 1999, 4672--4687 |
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| 1999 | Soudackov, Alexander V. and Hammes-Schiffer, Sharon: Removal of the double adiabatic approximation for proton-coupled electron transfer reactions in solution. In: Chemical Physics Letters, 299, 1999, 503--510 |
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| 1999 | Soudackov, Alexander and Hammes-Schiffer, Sharon: Theoretical Study of Photoinduced Proton-Coupled Electron Transfer through Asymmetric Salt Bridges. In: Journal of the American Chemical Society, 121, 1999, 10598--10607 |
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| 1998 | Basilevsky, M.V. and Soudackov, A.V. and Voronin, A.I.: Non-equilibrium interlevel transitions in condensed phase far away from the avoided crossing region. In: Chemical Physics, 235, 1998, 281--296 |
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| 1997 | Alexander V. Soudackov, Karl Jug: Effective Hamiltonian-crystal field on the INDO level: Calculations of d-d spectra of some iron(II) compounds. In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 403-418 |
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| 1996 | Soudackov, A. V. and Tchougreeff, A. L. and Misurkin, I. A.: Crystal‐field splittings and optical spectra of transition‐metal mixed‐ligand complexes by effective Hamiltonian method. In: International Journal of Quantum Chemistry, 57, 1996, 663--671 |
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| 1996 | Basilevsky, M.V. and Vener, M.V. and Davidovich, G.V. and Soudackov, A.V.: Dynamics of proton transfer reactions in polar solvent in the non-adiabatic two-state approximation: test calculations for carbon-carbon reaction centre. In: Chemical Physics, 208, 1996, 267--282 |
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| 1996 | Soudackov, Alexander V. and Jug, Karl: Effective Hamiltonian‐crystal field on the INDO level: Calculations of d‐d spectra of some iron (II) compounds. In: International Journal of Quantum Chemistry, 62, 1996, 403--418 |
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| 1996 | Soudackov, A. V. and Tchougréeff, A. L. and Misurkin, I. A.: Ground‐state multiplicities and d---d excitations of transition‐metal complexes by effective Hamiltonian method. In: International Journal of Quantum Chemistry, 58, 1996, 161--173 |
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| 1995 | Basilevsky, M.V. and Soudackov, A.V. and Vener, M.V.: Electron-proton free-energy surfaces for proton transfer reaction in polar solvents: test calculations for carbon-carbon reaction centres. In: Chemical Physics, 200, 1995, 87--106 |
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| 1995 | Tchougréeff, Andrei L. and Soudackov, Alexander V. and Misurkin, Igor A. and Bolvin, Hélène and Kahn, Olivier: High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method. In: Chemical Physics, 193, 1995, 19--26 |
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| 1994 | Sudakov, A V and Chugreev, A L and Misurkin, I A: Effective Hamiltonian calculations on the electronic structure of first transition series metal chloride complexes. In: Russian Journal of Physical Chemistry, 68, 1994, 1142--1147 |
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| 1994 | Sudakov, A V and Chugreev, A L and Misurkin, I A: Effective Hamiltonian calculations on the electronic structure of the first transition series metal hexahydrates and hexaammoniates. In: Russian Journal of Physical Chemistry, 68, 1994, 1135--1141 |
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| 1992 | Soudackov, A. V. and Tchougreeff, A. L. and Misurkin, I. A.: Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method. In: Theoretica chimica acta, 83, 1992, 389--416 |
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