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List of works by Victor S Batista

Allosteric Impact of the Variable Insert Loop in Vaccinia H1-Related (VHR) Phosphatase

scientific article published on 29 April 2020

Allosteric Motions of the CRISPR-Cas9 HNH Nuclease Probed by NMR and Molecular Dynamics

scientific article published on 09 January 2020

Antimony Complexes for Electrocatalysis: Activity of a Main-Group Element in Proton Reduction.

scientific article published on 19 June 2017

Behavior of Ru-bda Water-Oxidation Catalysts in Low Oxidation States

scientific article published on 20 August 2018

Boosting quantum amplitude exponentially in variational quantum algorithms

scientific article published on 10 October 2023

CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields

scientific article published on 23 November 2018

Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD.

scientific article

Chiral Inversion of Amino Acids in Antiparallel β-Sheets at Interfaces Probed by Vibrational Sum Frequency Generation Spectroscopy

scientific article published on 27 June 2019

Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation under Observable-Response-Preserving Homotopy

scientific article published on 02 May 2018

D1-S169A Substitution of Photosystem II Perturbs Water Oxidation

scientific article published on 15 February 2019

Decrypting the Information Exchange Pathways across the Spliceosome Machinery

scientific article published on 10 April 2020

Eigenvector centrality for characterization of protein allosteric pathways

scientific article published on 10 December 2018

Electrochemical Reduction of CO2 Catalyzed by Re(pyridine-oxazoline)(CO)3Cl Complexes.

scientific article published on 9 March 2017

Electron Transfer Assisted by Vibronic Coupling from Multiple Modes.

scientific article

Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces.

scientific article published on 11 December 2017

Electronic π-Delocalization Boosts Catalytic Water Oxidation by Cu(II) Molecular Catalysts Heterogenized on Graphene Sheets

scientific article published on 30 August 2017

Energetics of the S2 State Spin Isomers of the Oxygen-Evolving Complex of Photosystem II.

scientific article published on 12 January 2017

Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks

scientific article published on 15 April 2019

Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions

scientific article published on 24 May 2018

Floquet Study of Quantum Control of the Cis-Trans Photoisomerization of Rhodopsin.

scientific article published on 9 February 2018

Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations

scientific article published on 13 December 2021

Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S2 state of the oxygen-evolving complex

scientific article published on 23 March 2022

Heterogenized Molecular Catalysts: Vibrational Sum-Frequency Spectroscopic, Electrochemical, and Theoretical Investigations

scientific article published on 06 May 2019

Hydrophobic CuO Nanosheets Functionalized with Organic Adsorbates.

scientific article published on 3 January 2018

Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy

scientific article published on 01 June 2018

Insights into Binding of Single-Stranded Viral RNA Template to the Replication-Transcription Complex of SARS-CoV-2 for the Priming Reaction from Molecular Dynamics Simulations

scientific article published on 24 February 2022

Intrinsic electronic conductivity of individual atomically resolved amyloid crystals reveals micrometer-long hole hopping via tyrosines

scientific article published on 01 January 2021

Inverse Design of a Catalyst for Aqueous CO/CO2 Conversion Informed by the NiII-Iminothiolate Complex

scientific article published on 27 November 2018

Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time.

scientific article published on 13 February 2018

Is the Supporting Information the Venue for Reproducibility and Transparency?

scientific article published in December 2017

Is the Supporting Information the Venue for Reproducibility and Transparency?

scientific article

Is the Supporting Information the Venue for Reproducibility and Transparency?

scientific article published in 2017

Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains

scientific article published on 06 May 2021

MDiGest: A Python package for describing allostery from molecular dynamics simulations

scientific article published in 2023

Multi-time formulation of Matsubara dynamics

scientific article published on 01 July 2019

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT

scientific article published on 21 October 2019

NMR and computational methods for molecular resolution of allosteric pathways in enzyme complexes

scientific article published on 14 December 2019

Phenothiazine Radical Cation Excited States as Super-oxidants for Energy-Demanding Reactions.

scientific article published on 28 March 2018

Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9.

scientific article published on 2 August 2017

Reduced Occupancy of the Oxygen-Evolving Complex of Photosystem II Detected in Cryo-Electron Microscopy Maps

scientific article published on 01 October 2018

Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents

scientific article published on 09 May 2019

Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II

scientific article published on 02 April 2019

Ring-polymer, centroid, and mean-field approximations to multi-time Matsubara dynamics

scientific article published on 01 September 2020

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists

scientific article published on 06 May 2019

Strongly Coupled Phenazine-Porphyrin Dyads: Light-Harvesting Molecular Assemblies with Broad Absorption Coverage

scientific article published on 12 February 2019

Structural Basis for Reduced Dynamics of Three Engineered HNH Endonuclease Lys-to-Ala Mutants for the Clustered Regularly Interspaced Short Palindromic Repeat (CRISPR)-Associated 9 (CRISPR/Cas9) Enzyme

scientific article published on 14 April 2022

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics.

scientific article published in August 2017

Tensor-Train Split-Operator KSL (TT-SOKSL) Method for Quantum Dynamics Simulations

scientific article published on 01 June 2022

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The JPC Periodic Table

scientific article published on 18 July 2019

The JPC Periodic Table

The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1

article published in the Proceedings of the National Academy of Sciences of the United States of America

Thousandfold Enhancement of Photoreduction Lifetime in Re(bpy)(CO)3 via Spin-Dependent Electron Transfer from a Perylenediimide Radical Anion Donor.

scientific article published on 30 October 2017

Two-dimensional Raman spectroscopy of Lennard-Jones liquids via ring-polymer molecular dynamics

scientific article published on 01 July 2020

Unanticipated Stickiness of α-Pinene

scientific article published on 19 January 2017

X-ray Free Electron Laser Radiation Damage through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II.

scientific article published on 15 September 2017

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