Lista de obras - Sandra Luber - Dominio Público Uruguay

3d-4f {Co(II)3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts.

artículo científico publicado en 2015

A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds

artículo científico publicado en 2021

Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations

artículo científico publicado en 2009

Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach

artículo científico publicado en 2021

Calculated Raman optical activity signatures of tryptophan side chains

artículo científico publicado en 2008

Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose.

artículo científico publicado en 2009

Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory

scientific article published in 2022

Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation

scientific article published on 14 April 2020

Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose”

scholarly article published in Journal of Physical Chemistry A

Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expression

artículo científico publicado en 2010

Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular Dynamics

artículo científico publicado en 2017

Discovery of Open Cubane Core Structures for Biomimetic LnCo3 (OR)4 Water Oxidation Catalysts

artículo científico publicado en 2017

EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis.

scientific article published on January 2014

Effects of surface wettability on (001)-WO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si81.svg" display="inline" id="d1e753"><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> and (100)-WSe<mml:m

artículo científico publicado en 2022

Electromagnetic fields in relativistic one-particle equations

Electronic communication in phosphine substituted bridged dirhenium complexes - clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges

artículo científico publicado en 2016

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

artículo científico publicado en 2010

Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods

artículo científico publicado en 2017

Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism

artículo científico publicado en 2022

Intensity Tracking for Vibrational Spectra of Large Molecules

article

Intensity tracking for theoretical infrared spectroscopy of large molecules

artículo científico publicado en 2009

Intensity-carrying modes in Raman and Raman optical activity spectroscopy.

artículo científico publicado en 2009

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

artículo científico publicado en 2012

Mechanistically Driven Control over Cubane Oxo Cluster Catalysts

artículo científico publicado en 2019

On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

Photoinduced proton coupled electron transfer in 2-(2'-hydroxyphenyl)-benzothiazole

artículo científico publicado en 2013

Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes

scholarly article by Sandra Luber & Markus Reiher published 18 May 2010 in ChemPhysChem

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics

artículo científico publicado en 2017

Raman optical activity spectra of chiral transition metal complexes

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

article

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra

artículo científico publicado en 2008

S1-state model of the O2-evolving complex of photosystem II

artículo científico publicado en 2011

Spin–Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level

artículo científico publicado en 2022

Structural-functional role of chloride in photosystem II

artículo científico publicado en 2011

Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics

artículo científico publicado en 2016

Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity.

artículo científico publicado en 2016

Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation

scientific article published on 03 December 2020

Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts

artículo científico publicado en 2018

Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems

artículo científico publicado en 2020

Ultrafast Branching of Reaction Pathways in 2-(2′-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution ⬇️

artículo científico publicado el 9 de junio de 2011

Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy

artículo científico publicado en 2009

Vibrational (resonance) Raman optical activity with real time time dependent density functional theory

scientific article published on 01 December 2019

Where does the Raman optical activity of [Rh(en)3](3+) come from? Insight from a combined experimental and theoretical approach

article by Marie Humbert-Droz et al published 14 November 2014 in Physical Chemistry Chemical Physics

Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques

artículo científico publicado en 2020

ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems

artículo científico publicado en 2021

Lista de obras de Sandra Luber

3d-4f {Co(II)3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts.

A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds

Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations

Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach

Calculated Raman optical activity signatures of tryptophan side chains

Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose.

Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory

Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation

Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose”

Deciphering the role of RNA-binding proteins in the post-transcriptional control of gene expression

Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular Dynamics

Discovery of Open Cubane Core Structures for Biomimetic LnCo3 (OR)4 Water Oxidation Catalysts

EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis.

Effects of surface wettability on (001)-WO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si81.svg" display="inline" id="d1e753"><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> and (100)-WSe<mml:m

Electromagnetic fields in relativistic one-particle equations

Electronic communication in phosphine substituted bridged dirhenium complexes - clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods

Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism

Intensity Tracking for Vibrational Spectra of Large Molecules

Intensity tracking for theoretical infrared spectroscopy of large molecules

Intensity-carrying modes in Raman and Raman optical activity spectroscopy.

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Mechanistically Driven Control over Cubane Oxo Cluster Catalysts

On the direct calculation of the free energy of quantization for molecular systems in the condensed phase

Photoinduced proton coupled electron transfer in 2-(2'-hydroxyphenyl)-benzothiazole

Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics

Raman optical activity spectra of chiral transition metal complexes

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra

S1-state model of the O2-evolving complex of photosystem II

Spin–Orbit Couplings for Nonadiabatic Molecular Dynamics at the ΔSCF Level

Structural-functional role of chloride in photosystem II

Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics

Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity.

Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation

Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts

Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems

Ultrafast Branching of Reaction Pathways in 2-(2′-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution ⬇️

Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy

Vibrational (resonance) Raman optical activity with real time time dependent density functional theory

Where does the Raman optical activity of [Rh(en)3](3+) come from? Insight from a combined experimental and theoretical approach

Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques

ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems