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List of works by David Beratan

A Donor−Nanotube Paradigm for Nonlinear Optical Materials

scientific article published on 12 August 2008

A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer

scientific article published on 22 August 2018

A gradient-directed Monte Carlo approach for protein design

scientific article published on 01 August 2010

A gradient-directed Monte Carlo approach to molecular design

scientific article

A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding

scientific article published on October 2009

Ab Initio Based Calculations of Electron-Transfer Rates in Metalloproteins

scientific article published on 01 February 2005

Assessing Possible Mechanisms of Micrometer Scale Electron Transfer in Heme Free Geobacter Sulfurreducens Pili

scientific article published on 10 June 2019

Assignment of the absolute configuration of [n]-ladderanes by TD-DFT optical rotation calculations

scientific article published on 01 October 2005

Autobiography of David N. Beratan

scientific article published on 01 April 2020

B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristics

scientific article published on 20 May 2011

Binding of warfarin influences the acid-base equilibrium of H242 in sudlow site I of human serum albumin

scientific article

Biochemistry and theory of proton-coupled electron transfer

scientific article

Biochemistry. Photosynthesis from the protein's perspective

scientific article published on May 2007

Biological charge transfer via flickering resonance

scientific article

Breaking the simple proportionality between molecular conductances and charge transfer rates

scientific article published on 03 October 2014

Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations

scientific article published on 19 September 2008

Charge Transport across DNA-Based Three-Way Junctions

scientific article published on 8 April 2015

Charge splitters and charge transport junctions based on guanine quadruplexes

scientific article published on 26 February 2018

Charge transfer in dynamical biosystems, or the treachery of (static) images

scientific article

Chiral Control of Electron Transmission through Molecules

scientific article published in Physical Review Letters

Chirality Control of Electron Transfer in Quantum Dot Assemblies

scientific article published on 13 June 2017

Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise

scientific article published on 8 April 2016

Coarse-grained modeling of allosteric regulation in protein receptors

scholarly article

Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B.

scientific article published on 15 July 2008

Conformationally Gated Charge Transfer in DNA Three-Way Junctions

scientific article published on 11 June 2015

Conformationally averaged score functions for electronic propagation in proteins

scientific article published in March 2006

Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation

scientific article published on 01 January 2007

Controlling the excited-state dynamics of low band gap, near-infrared absorbers via proquinoidal unit electronic structural modulation.

scientific article published on 7 June 2017

Correction to "Evaluating the Extent of Intramolecular Charge Transfer in the Excited States of Rhenium(I) Donor-Acceptor Complexes with Time-Resolved Vibrational Spectroscopy".

scientific article published on 13 January 2016

Correction to Full Electron Ligand-to-Ligand Charge Transfer in a Compact Rhenium(I) Complex

scientific article published on 13 January 2016

Correction: Electron transfer rate modulation in a compact Re(i) donor-acceptor complex

scientific article published on 11 December 2015

Correlation between Charge Transport and Base Excision Repair in the MutY-DNA Glycosylase

scientific article published on 28 December 2020

Coupling coherence distinguishes structure sensitivity in protein electron transfer

scientific article published on February 2007

DNA Electron Transfer Processes: Some Theoretical Notions

DNA charge transfer: Hot holes break the speed limit

scientific article

De novo design of a hyperstable non-natural protein-ligand complex with sub-Å accuracy.

scientific article published on 21 August 2017

Defusing redox bombs?

scientific article

Designing Molecules by Optimizing Potentials

scientific article published on 01 March 2006

Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework

scientific article published in January 2007

Determinants of Photolyase's DNA Repair Mechanism in Mesophiles and Extremophiles

scientific article published on 13 February 2018

Dexter energy transfer pathways

scientific article published on 05 July 2016

Directing Charge Transfer in Quantum Dot Assemblies

scientific article published on 05 October 2018

Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace

scientific article published on 4 November 2009

Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies

scientific article published on 29 July 2013

Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes

scientific article

Donor-bridge-acceptor energetics determine the distance dependence of electron tunneling in DNA

scientific article

Dynamic docking and electron transfer between Zn-myoglobin and cytochrome b(5).

scientific article

Dynamic docking and electron-transfer between cytochrome b5 and a suite of myoglobin surface-charge mutants. Introduction of a functional-docking algorithm for protein-protein complexes

scientific article published in March 2004

Effect of Backbone Flexibility on Charge Transfer Rates in Peptide Nucleic Acid Duplexes

scientific article published on 21 May 2012

Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry

scientific article

Electron bifurcation: progress and grand challenges

scientific article published on 01 October 2019

Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability

scientific article published on 07 September 2018

Electron transfer rate modulation in a compact Re(i) donor–acceptor complex

scientific article published on 01 May 2015

Energy Transduction in Nitrogenase

scientific article published on 10 August 2018

Engineering nanometre-scale coherence in soft matter

scientific article published on 20 June 2016

Enthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on cucurbit[7]uril

scientific article

Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy

scientific article published on 31 October 2013

Evidence for a Near-Resonant Charge Transfer Mechanism for Double-Stranded Peptide Nucleic Acid

scientific article published on 09 December 2010

Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMD.

scientific article published on February 2012

Exploring chemical space with discrete, gradient, and hybrid optimization methods

scientific article

Exploring the Optical Activity Tensor by Anisotropic Rayleigh Optical Activity Scattering

scientific article published on 01 February 2008

Floquet Analysis for Vibronically Modulated Electron Tunneling

scientific article published on 08 April 2011

Fluctuations in biological and bioinspired electron-transfer reactions

scientific article published on January 2010

Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex

scientific article published on 2 July 2014

Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems

scientific article published in August 2005

Heme-copper oxidases use tunneling pathways

scholarly article

Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding

scientific article published on 14 February 2008

How can infra-red excitation both accelerate and slow charge transfer in the same molecule?

scientific article published on 27 June 2018

How does protein architecture facilitate the transduction of ATP chemical-bond energy into mechanical work? The cases of nitrogenase and ATP binding-cassette proteins

scientific article

Identification of 3-hydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-ones as isoform-selective PKC-zeta inhibitors and potential therapeutics for psychostimulant abuse

scientific article

Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex

scientific article published on 7 September 2012

Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives

scientific article published in December 2012

Inverse molecular design in a tight-binding framework

scientific article

Mean First-Passage Times in Biology

scientific article published on 5 August 2016

Modulating unimolecular charge transfer by exciting bridge vibrations

scientific article published in December 2009

Molecular design of porphyrin-based nonlinear optical materials

scientific article

Multiple hops move electrons from bacteria to rocks

Mutation effects on charge transport through the p58c iron-sulfur protein

scientific article published on 21 February 2020

NCIPLOT: a program for plotting non-covalent interaction regions

scientific article

Nucleic Acid Charge Transfer: Black, White and Gray

scientific article published on April 2011

Optical rotation of noncovalent aggregates

scientific article published in December 2003

Optical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles

scientific article

Optimizing single-molecule conductivity of conjugated organic oligomers with carbodithioate linkers.

scientific article published in June 2010

Orientational Dependence of Cofacial Porphyrin-Quinone Electronic Interactions within the Strong Coupling Regime

scientific article published on 02 December 2019

PNA versus DNA: effects of structural fluctuations on electronic structure and hole-transport mechanisms

scientific article published on 12 August 2008

Persistence of structure over fluctuations in biological electron-transfer reactions

scientific article published in Physical Review Letters

Photo-induced electron transfer: general discussion

scientific article published on 01 July 2019

Photoinduced Electron Transfer Elicits a Change in the Static Dielectric Constant of a de Novo Designed Protein

scientific article published on 03 February 2016

Photoselected electron transfer pathways in DNA photolyase

scholarly article

Physical constraints on charge transport through bacterial nanowires

scientific article

Protein dynamics and electron transfer: electronic decoherence and non-Condon effects

scientific article

Protein phosphorylation and intermolecular electron transfer: a joint experimental and computational study of a hormone biosynthesis pathway

scientific article published on 15 March 2007

Quantum interferences among Dexter energy transfer pathways

scientific article published on 01 July 2019

Redox redux

scientific article published on 10 September 2012

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

scientific article published on 09 April 2020

Role of nucleobase energetics and nucleobase interactions in single-stranded peptide nucleic acid charge transfer

scientific article published in May 2009

Sensing of molecules using quantum dynamics

scientific article published on 24 April 2015

Simulation of electron transfer between cytochrome C2 and the bacterial photosynthetic reaction center: Brownian dynamics analysis of the native proteins and double mutants

scientific article published in April 2005

Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface.

scientific article published in February 2005

Solution structure of a peptide nucleic acid duplex from NMR data: features and limitations

scientific article

Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water

scientific article published on 01 December 2006

Steering electrons on moving pathways

scientific article published on October 2009

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

scientific article

Strategy to discover diverse optimal molecules in the small molecule universe

scientific article published on 19 February 2015

Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor-bridge-acceptor compounds

scientific article published on 24 April 2020

Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones

scientific article

Systematic Assignment of the Configuration of Flexible Natural Products by Spectroscopic and Computational Methods:  The Bistramide C Analysis

scientific article published on 01 November 2005

The chiroptical signature of achiral metal clusters induced by dissymmetric adsorbates

scientific article published on 17 November 2005

The degree of charge transfer in ground and charge-separated states revealed by ultrafast visible pump/mid-IR probe spectroscopy

scientific article published in April 2004

The nature of aqueous tunneling pathways between electron-transfer proteins

scientific article

The single-molecule conductance and electrochemical electron-transfer rate are related by a power law.

scientific article published on 30 May 2013

Towards Raman optical activity calculations of large molecules

scientific article published in April 2005

Turning Charge Transfer On and Off in a Molecular Interferometer with Vibronic Pathways

scientific article published on 01 May 2009

Two-Electron Transfer Pathways

scientific article published on 4 February 2015

Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores

scientific article

Unsymmetrical Bis-Alkynyl Complexes Based on Co(III)(cyclam): Synthesis, Ultrafast Charge Separation, and Analysis

scientific article published on 07 November 2019

Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime

article

Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra

scientific article (publication date: 24 March 2016)

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