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Lista de obras de Sharon Hammes-Schiffer

13C ENDOR Spectroscopy of Lipoxygenase-Substrate Complexes Reveals the Structural Basis for C-H Activation by Tunneling

artículo científico publicado en 2017

A perspective on enzyme catalysis.

artículo científico publicado en 2003

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid-liquid interfaces

scientific article published on 01 September 2020

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory

artículo científico publicado en 2018

Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach

artículo científico publicado en 2011

Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework.

artículo científico publicado en 2012

Analysis of kinetic isotope effects for proton-coupled electron transfer reactions

artículo científico publicado en 2009

Analysis of nuclear quantum effects on hydrogen bonding

artículo científico publicado en 2007

Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies

scientific article published on 14 July 2021

Annual Editorial for Chemical Reviews

artículo científico publicado en 2017

Annual Editorial for Chemical Reviews

artículo científico publicado en 2018

Annual Editorial for Chemical Reviews

scientific article published on 01 February 2019

Annual Editorial for Chemical Reviews

artículo científico publicado en 2020

Application to large systems: general discussion.

artículo científico publicado en 2016

Assessing the Potential Effects of Active Site Mg2+ Ions in the glmS Ribozyme-Cofactor Complex

artículo científico publicado en 2016

Biochemistry. Enzyme motions inside and out.

artículo científico publicado en 2006

Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex.

artículo científico publicado en 2007

Calculation of Electrochemical Reorganization Energies for Redox Molecules at Self-Assembled Monolayer Modified Electrodes

artículo científico publicado en 2014

Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework

artículo científico publicado en 2016

Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method.

artículo científico publicado en 2009

Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding

artículo científico publicado en 2012

Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: implications for proton-coupled electron transfer mechanisms.

artículo científico publicado en 2006

Catalysts by Design: The Power of Theory

artículo científico publicado en 2017

Catalytic efficiency of enzymes: a theoretical analysis

artículo científico

Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry.

artículo científico publicado en 2017

Co(salophen)-Catalyzed Aerobic Oxidation of p-Hydroquinone: Mechanism and Implications for Aerobic Oxidation Catalysis

artículo científico publicado en 2016

Combining the nuclear-electronic orbital approach with vibronic coupling theory: calculation of the tunneling splitting for malonaldehyde

artículo científico publicado en 2009

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

artículo científico

Comparative Molecular Dynamics Studies of Human DNA Polymerase η.

artículo científico publicado en 2015

Comparison of coupled motions in Escherichia coli and Bacillus subtilis dihydrofolate reductase.

artículo científico publicado en 2006

Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions

artículo científico publicado en 2002

Computational Insights into Five- versus Six-Coordinate Iron Center in Ferrous Soybean Lipoxygenase

artículo científico publicado en 2016

Computational Study of Fluorinated Diglyoxime-Iron Complexes: Tuning the Electrocatalytic Pathways for Hydrogen Evolution

artículo científico publicado en 2016

Computational approach for ranking mutant enzymes according to catalytic reaction rates

artículo científico publicado en 2009

Computational investigation of [FeFe]-hydrogenase models: characterization of singly and doubly protonated intermediates and mechanistic insights

artículo científico publicado en 2014

Computing Proton-Coupled Redox Potentials of Fluorotyrosines in a Protein Environment

artículo científico publicado en 2020

Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II

artículo científico publicado en 2017

Concerted proton-electron transfer reactions in the Marcus inverted region

scientific article published on 11 April 2019

Confronting Racism in Chemistry Journals

scientific article published on 19 June 2020

Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems

artículo científico publicado en 2019

Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles

scientific article published on 15 August 2018

Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays

artículo científico publicado en 2018

Correction to "Co(salophen)-Catalyzed Aerobic Oxidation of <i>p</i>-Hydroquinone: Mechanism and Implications for Aerobic Oxidation Catalysis"

artículo científico publicado en 2020

Coupled motions in enzyme catalysis

artículo científico publicado en 2010

Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation.

artículo científico publicado en 2008

Dependence of Vibronic Coupling on Molecular Geometry and Environment: Bridging Hydrogen Atom Transfer and Electron-Proton Transfer

artículo científico publicado en 2015

Derivation of an Electron-Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear-Electronic Orbital Approach.

artículo científico publicado en 2011

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.

artículo científico publicado en 2017

Development of nuclear basis sets for multicomponent quantum chemistry methods

artículo científico publicado en 2020

Diabatization Schemes for Generating Charge-Localized Electron-Proton Vibronic States in Proton-Coupled Electron Transfer Systems.

artículo científico publicado en 2011

Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework

artículo científico publicado en 2019

Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: conditions for inverted region behavior

artículo científico publicado en 2009

EFRC Feature Articles

Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics

scientific article published on 10 December 2019

Editorial for January 2012 for JPC A/B/C

artículo científico publicado en 2012

Editorial for January 2012 for JPC A/B/C

Editorial for January 2013 for JPC A/B/C

Editorial for January 2013 for JPC A/B/C

Editorial for January 2013 for JPC A/B/C

Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine

artículo científico publicado en 2017

Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine

artículo científico publicado en 2017

Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine.

artículo científico publicado en 2017

Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2].

artículo científico publicado en 2016

Effect of mutation on enzyme motion in dihydrofolate reductase

artículo científico publicado en 2003

Effects of Active Site Mutations on Specificity of Nucleobase Binding in Human DNA Polymerase η.

artículo científico publicado en 2016

Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies

artículo científico publicado en 2016

Electrochemical Solvent Reorganization Energies in the Framework of the Polarizable Continuum Model

artículo científico publicado en 2014

Electrochemical proton-coupled electron transfer of an osmium aquo complex: theoretical analysis of asymmetric tafel plots and transfer coefficients

artículo científico publicado en 2010

Electrochemical proton-coupled electron transfer: beyond the golden rule.

artículo científico publicado en 2009

Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study

scientific article published on 03 January 2019

Electron-proton correlation for hydrogen tunneling systems.

artículo científico publicado en 2004

Emerging concepts about the role of protein motion in enzyme catalysis.

artículo científico publicado en 2015

Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models

artículo científico publicado en 2017

Enhancing the applicability of multicomponent time-dependent density functional theory

scientific article published on 01 May 2019

Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: temporal order and the roles of Asp27 and Tyr100.

artículo científico publicado en 2014

Examining the Mechanism of Phosphite Dehydrogenase with Quantum Mechanical/Molecular Mechanical Free Energy Simulations

artículo científico publicado en 2020

Experimental and computational mutagenesis to investigate the positioning of a general base within an enzyme active site

artículo científico publicado en 2014

Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase η with QM/MM Free Energy Simulations

artículo científico publicado en 2018

Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase

artículo científico publicado en 2006

Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C–H Activation

artículo científico publicado en 2014

Flexibility, diversity, and cooperativity: pillars of enzyme catalysis

artículo científico publicado en 2011

Formation of an unusual glutamine tautomer in a blue light using flavin photocycle characterizes the light-adapted state

artículo científico publicado en 2020

Free-energy landscape of enzyme catalysis

artículo científico publicado en 2008

Freezing a single distal motion in dihydrofolate reductase

artículo científico publicado en 2006

Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans

artículo científico publicado en 2013

Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations

artículo científico publicado en 2018

Glutamate Mediates Proton-Coupled Electron Transfer Between Tyrosines 730 and 731 in <i>Escherichia coli</i> Ribonucleotide Reductase

artículo científico publicado en 2021

Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath

artículo científico publicado en 2006

Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics

artículo científico publicado en 2009

Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.

artículo científico publicado en 2006

Hydride transfer catalysed by Escherichia coli and Bacillus subtilis dihydrofolate reductase: coupled motions and distal mutations

artículo científico publicado en 2006

Hydrogen bonding in the active site of ketosteroid isomerase: electronic inductive effects and hydrogen bond coupling

artículo científico publicado en 2010

Hydrogen bonding pathways in human dihydroorotate dehydrogenase.

artículo científico publicado en 2006

Hydrogen tunneling and protein motion in enzyme reactions

artículo científico publicado en 2006

Hydrogen tunneling in enzymes and biomimetic models

artículo científico publicado en 2013

Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides

artículo científico publicado en 2016

Identification of the catalytic Mg²⁺ ion in the hepatitis delta virus ribozyme

artículo científico publicado en 2013

Impact of Mutations on the Binding Pocket of Soybean Lipoxygenase: Implications for Proton-Coupled Electron Transfer

scientific article published on 29 October 2018

Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase

artículo científico publicado en 2010

Impact of distal mutations on the network of coupled motions correlated to hydride transfer in dihydrofolate reductase

artículo científico publicado en 2005

Impact of enzyme motion on activity

artículo científico publicado en 2002

Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations

artículo científico publicado en 2010

Implementation of umbrella integration within the framework of the empirical valence bond approach

artículo científico publicado en 2008

Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production

artículo científico publicado en 2012

Interfacial Field-Driven Proton-Coupled Electron Transfer at Graphite-Conjugated Organic Acids

artículo científico publicado en 2020

Introduction: Computational Design of Catalysts from Molecules to Materials

scientific article published on 01 June 2019

Inverse thio effects in the hepatitis delta virus ribozyme reveal that the reaction pathway is controlled by metal ion charge density

artículo científico publicado en 2015

Investigation of isotope effects with the nuclear-electronic orbital approach

artículo científico publicado en 2005

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

artículo científico publicado en 2017

Isotope Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced Proton-Coupled Electron Transfer Reactions in Solution

artículo científico publicado en 2010

Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes

artículo científico publicado en 2018

Kinetics of Proton Discharge on Metal Electrodes: Effects of Vibrational Nonadiabaticity and Solvent Dynamics

scientific article published on 28 August 2019

Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework

artículo científico publicado en 2010

Long-distance communication in the HDV ribozyme: insights from molecular dynamics and experiments

artículo científico publicado en 2010

Lumbosacral cerebrospinal fluid volume in humans using three-dimensional magnetic resonance imaging

artículo científico publicado en 2006

Mechanism of H2 Production by Models for the [NiFe]-Hydrogenases: Role of Reduced Hydrides

artículo científico publicado en 2016

Mechanistic strategies in the HDV ribozyme: chelated and diffuse metal ion interactions and active site protonation

artículo científico publicado en 2011

Metal binding motif in the active site of the HDV ribozyme binds divalent and monovalent ions

artículo científico publicado en 2011

Mirror-image antiparallel β-sheets organize water molecules into superstructures of opposite chirality

artículo científico publicado en 2020

Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode-solution interfaces.

artículo científico publicado en 2008

Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects

artículo científico publicado en 2020

Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site

artículo científico publicado en 2015

Molecular Dynamics Study of Twister Ribozyme: Role of Mg(2+) Ions and the Hydrogen-Bonding Network in the Active Site

artículo científico publicado en 2016

Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework

artículo científico publicado en 2019

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework

scientific article published on 28 February 2019

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework

artículo científico publicado en 2018

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

artículo científico publicado en 2017

Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost

scientific article published on 11 February 2020

Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method

artículo científico publicado en 2020

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

artículo científico publicado en 2018

Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation

scientific article published on 04 May 2021

Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

scientific article published on 01 August 2019

Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

scientific article published on 01 September 2019

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

artículo científico publicado en 2019

Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: sequential, concerted, and complex branching mechanisms

artículo científico publicado en 2011

Network of coupled promoting motions in enzyme catalysis

artículo científico publicado en 2002

New Subsections for JPC A/B/C and JPC Letters

New Subsections for JPC A/B/C and JPC Letters

artículo científico publicado en 2012

New Subsections for JPC A/B/C and JPC Letters

Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism

artículo científico publicado en 2015

Non-adiabatic reactions: general discussion

artículo científico publicado en 2016

Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales

artículo científico publicado en 2014

Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex

artículo científico publicado en 2015

Nonadiabatic dynamics of photoinduced proton-coupled electron transfer: comparison of explicit and implicit solvent simulations

artículo científico publicado en 2012

Nonadiabatic proton-coupled electron transfer reactions: impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates.

artículo científico publicado en 2005

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

artículo científico publicado en 2015

Nuclear-Electronic Orbital Multistate Density Functional Theory

artículo científico publicado en 2020

Nuclear-electronic orbital Ehrenfest dynamics

artículo científico publicado en 2020

Nuclear-electronic orbital nonorthogonal configuration interaction approach.

artículo científico publicado en 2005

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

artículo científico publicado en 2015

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

scientific article published in 2022

Perspectives on electrostatics and conformational motions in enzyme catalysis

artículo científico publicado en 2015

Photo-induced electron transfer: general discussion

artículo científico publicado en 2019

Photo-protection/photo-damage in natural systems: general discussion

artículo científico publicado en 2019

Photoinduced homogeneous proton-coupled electron transfer: model study of isotope effects on reaction dynamics

artículo científico publicado en 2009

Photoinduced proton-coupled electron transfer of hydrogen-bonded p-nitrophenylphenol-methylamine complex in solution

artículo científico publicado en 2012

Photovoltaics and bio-inspired light harvesting: general discussion

scientific article published on 01 July 2019

Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase

artículo científico publicado en 2014

Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase

artículo científico publicado en 2014

Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor

artículo científico publicado en 2018

Properties of the exact universal functional in multicomponent density functional theory.

artículo científico publicado en 2009

Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects

artículo científico publicado en 2019

Proton-Coupled Electron Transfer Drives Long-Range Proton Translocation in Bioinspired Systems

artículo científico publicado en 2019

Proton-Coupled Electron Transfer: Moving Together and Charging Forward

artículo científico publicado en 2015

Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II.

artículo científico publicado en 2003

Proton-coupled electron transfer in molecular electrocatalysis: theoretical methods and design principles

artículo científico publicado en 2014

Proton-coupled electron transfer in solution, proteins, and electrochemistry

artículo científico publicado en 2008

Proton-coupled electron transfer in soybean lipoxygenase

artículo científico publicado en 2004

Proton-coupled electron transfer in soybean lipoxygenase: dynamical behavior and temperature dependence of kinetic isotope effects.

artículo científico publicado en 2007

Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenase

artículo científico publicado en 2016

Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

artículo científico publicado en 2011

Q&As with Sharon Hammes-Schiffer

artículo científico publicado en 2015

Quantum Mechanical/Molecular Mechanical Study of the HDV Ribozyme: Impact of the Catalytic Metal Ion on the Mechanism

artículo científico publicado en 2011

Quantum Simulations of Vibrational Strong Coupling via Path Integrals

artículo científico publicado en 2022

Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions.

artículo científico publicado en 2005

Quantum mechanical/molecular mechanical free energy simulations of the self-cleavage reaction in the hepatitis delta virus ribozyme

artículo científico publicado en 2014

Quantum-classical simulation methods for hydrogen transfer in enzymes: a case study of dihydrofolate reductase

artículo científico publicado en 2004

Quinone 1 e- and 2 e-/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships.

artículo científico publicado en 2016

Relating protein motion to catalysis

artículo científico publicado en 2006

Relative Binding Free Energies of Adenine and Guanine to Damaged and Undamaged DNA in Human DNA Polymerase η: Clues for Fidelity and Overall Efficiency

artículo científico publicado en 2015

Role of Intact Hydrogen-Bond Networks in Multiproton-Coupled Electron Transfer

artículo científico publicado en 2020

Role of Proton Diffusion in the Nonexponential Kinetics of Proton-Coupled Electron Transfer from Photoreduced ZnO Nanocrystals

artículo científico publicado en 2017

Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution.

artículo científico publicado en 2015

Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor

artículo científico publicado en 2017

Role of pendant proton relays and proton-coupled electron transfer on the hydrogen evolution reaction by nickel hangman porphyrins

artículo científico publicado en 2014

Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution

artículo científico publicado en 2010

Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: quantum mechanical/molecular mechanical free energy simulations

artículo científico publicado en 2015

Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings

artículo científico publicado en 2022

Solvated Nuclear–Electronic Orbital Structure and Dynamics

artículo científico publicado en 2022

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

artículo científico publicado en 2018

Strategies for Enhancing the Rate Constant of C-H Bond Cleavage by Concerted Proton-Coupled Electron Transfer

scientific article published on 12 September 2019

Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations

scientific article published on 30 December 2019

Substituent effects on cobalt diglyoxime catalysts for hydrogen evolution.

artículo científico publicado en 2011

Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction

artículo científico publicado en 2007

The GlcN6P cofactor plays multiple catalytic roles in the glmS ribozyme

artículo científico publicado en 2017

The risk of cesarean delivery with neuraxial analgesia given early versus late in labor

artículo científico publicado en 2005

Theoretical Analysis of the Sequential Proton-Coupled Electron Transfer Mechanisms for H2Oxidation and Production Pathways Catalyzed by Nickel Molecular Electrocatalysts

artículo científico publicado en 2012

Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome <i>bc</i><sub>1</sub> Complex

scientific article published on 05 January 2021

Theoretical Design of Molecular Electrocatalysts with Flexible Pendant Amines for Hydrogen Production and Oxidation

artículo científico publicado en 2013

Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical

artículo científico publicado en 2017

Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Bioenergetics

artículo científico publicado en 2008

Theoretical Study of C-H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates

article published in 2018

Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer

artículo científico publicado en 2019

Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation

artículo científico publicado en 2009

Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes

artículo científico publicado en 2002

Theoretical studies of proton-coupled electron transfer reactions

artículo científico publicado en 2004

Theory of coupled electron and proton transfer reactions

artículo científico publicado en 2010

Theory of proton-coupled electron transfer in energy conversion processes

artículo científico publicado en 2009

Thio effects and an unconventional metal ion rescue in the genomic hepatitis delta virus ribozyme

artículo científico publicado en 2013

Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods

artículo científico publicado en 2022

Unraveling Two Pathways for Electrochemical Alcohol and Aldehyde Oxidation on NiOOH

artículo científico publicado en 2020

Update to Our Reader, Reviewer, and Author Communities-April 2020

scientific article published on 22 April 2020

Update to Our Reader, Reviewer, and Author Communities-April 2020

artículo científico publicado en 2020

Water in the active site of ketosteroid isomerase

artículo científico publicado en 2011

When electrons and protons get excited

artículo científico publicado en 2011

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