Raugei, Simone : rechercher sur Z-Library

Le plus grand référentiel d'articles scientifiques au monde. 70,000,000+ d'articles gratuitement.

Campagne de collecte 15 septembre 2024 – 1 octobre 2024

Z-Library est une des plus grandes bibliothèques en ligne dans le monde, avec le stockage de plus de 17,000,000 livres et plus de 84,837,000 articles. Nous encourageons l'accès libre de chacun à la littérature. Aujourd'hui (15 septembre 2024) nous faisons un appel de fonds à tous ceux qui veulent contribuer encore plus au soutien et au développement de notre projet.

Les téléchargements SANS LIMITE sont aussi (au cours de 31 jours après la date de don) disponibles pour TOUS les utilisateurs qui soient en mesure de soutenir le projet pendant la période de collecte de fonds jusqu'au 1 octobre 2024.

C'est quoi, la collecte de fonds?En savoir plus

Faire un don

Livres
Articles (104)
Les plus populaires
Liste
- Liste
- Tableau

Intermolecular interactions in the N 2 -N 2 dimer

RAUGEI, SIMONE, CARDINI, GIANNI, SCHETTINO, VINCENZO

Journal:

Molecular Physics

Année:

1998

Langue:

english

Fichier:

PDF, 445 KB

english, 1998

Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen

Hulley, Elliott, Kumar, Neeraj, Raugei, Simone, Bullock, R. Morris

Journal:

ACS Catalysis

Année:

2015

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2015

Reduction of Substrates by Nitrogenases

Seefeldt, Lance C., Yang, Zhi-Yong, Lukoyanov, Dmitriy A., Harris, Derek F., Dean, Dennis R., Raugei, Simone, Hoffman, Brian M.

Journal:

Chemical Reviews

Année:

2020

Langue:

english

Fichier:

PDF, 4.30 MB

english, 2020

Control of electron transfer in nitrogenase

Seefeldt, Lance C, Peters, John W, Beratan, David N, Bothner, Brian, Minteer, Shelley D, Raugei, Simone, Hoffman, Brian M

Journal:

Current Opinion in Chemical Biology

Année:

2018

Langue:

english

Fichier:

PDF, 397 KB

english, 2018

Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes

Simone Raugei, Dongsup Kim, Michael L. Klein

Journal:

Molecular Informatics

Année:

2002

Langue:

english

Fichier:

PDF, 346 KB

english, 2002

Application of Density Functional Theory Based Car—Parrinello Simulations to the Study of Catalytic Processes

Simone Raugei, Dongsup Kim, Michael L. Klein

Journal:

ChemInform

Année:

2003

Fichier:

PDF, 50 KB

2003

On the Quantum Nature of an Excess Proton in Liquid Hydrogen Fluoride

Simone Raugei, Michael L. Klein

Journal:

ChemPhysChem

Année:

2004

Langue:

english

Fichier:

PDF, 415 KB

english, 2004

Solute–Solvent Charge Transfer in Aqueous Solution

Matteo Dal Peraro, Simone Raugei, Paolo Carloni, Michael L. Klein

Journal:

ChemPhysChem

Année:

2005

Langue:

english

Fichier:

PDF, 201 KB

english, 2005

The Potential Distribution Theorem and Models of Molecular Solutions. By Thomas L. Beck, Michael E. Paulaitis and Lawrence R. Pratt.

Simone Raugei

Journal:

ChemPhysChem

Année:

2007

Langue:

english

Fichier:

PDF, 33 KB

english, 2007

Polarization effects and charge transfer in the KcsA potassium channel

Denis Bucher, Simone Raugei, Leonardo Guidoni, Matteo Dal Peraro, Ursula Rothlisberger, Paolo Carloni, Michael L. Klein

Journal:

Biophysical Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 652 KB

english, 2006

A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems

Andrea Miani, Paolo Carloni, Simone Raugei

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 313 KB

english, 2006

Car–Parrinello molecular dynamics on the SN2 reaction Cl−+CH3Br in water

Marco Pagliai, Simone Raugei, Gianni Cardini, Vincenzo Schettino

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 365 KB

english, 2003

DFT modeling of biological systems

Simone Raugei, Francesco Luigi Gervasio, Paolo Carloni

Journal:

physica status solidi (b)

Année:

2006

Langue:

english

Fichier:

PDF, 528 KB

english, 2006

Changes in non-core regions stabilise plastocyanin from the thermophilic cyanobacteriumPhormidium laminosum

Francisco J. Muñoz-López, Simone Raugei, Miguel A. De la Rosa, Antonio J. Díaz-Quintana, Paolo Carloni

Journal:

JBIC Journal of Biological Inorganic Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 552 KB

english, 2010

Multi-scale modeling of HIV-1 proteins

Vincenzo Carnevale, Simone Raugei, Marilisa Neri, Sergio Pantano, Cristian Micheletti, Paolo Carloni

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2009

Langue:

english

Fichier:

PDF, 661 KB

english, 2009

Triggering dynamics of the high-pressure benzene amorphization

Ciabini, Lucia, Santoro, Mario, Gorelli, Federico A., Bini, Roberto, Schettino, Vincenzo, Raugei, Simone

Journal:

Nature Materials

Année:

2006

Langue:

english

Fichier:

PDF, 277 KB

english, 2006

Stabilization of Nickel Complexes with Ni0···H–N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands

Wiedner, Eric S., Yang, Jenny Y., Chen, Shentan, Raugei, Simone, Dougherty, William G., Kassel, W. Scott, Helm, Monte L., Bullock, R. Morris, Rakowski DuBois, M., DuBois, Daniel L.

Journal:

Organometallics

Année:

2012

Langue:

english

Fichier:

PDF, 1.90 MB

english, 2012

Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations

Chen, Shentan, Rousseau, Roger, Raugei, Simone, Dupuis, Michel, DuBois, Daniel L., Bullock, R. Morris

Journal:

Organometallics

Année:

2011

Langue:

english

Fichier:

PDF, 2.32 MB

english, 2011

Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen

O’Hagan, Molly, Shaw, Wendy J., Raugei, Simone, Chen, Shentan, Yang, Jenny Y., Kilgore, Uriah J., DuBois, Daniel L., Bullock, R. Morris

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 3.07 MB

english, 2011

The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes

Dr. Simone Raugei, Dr. Shentan Chen, Dr. Ming-Hsun Ho, Dr. Bojana Ginovska-Pangovska, Dr. Roger J. Rousseau, Dr. Michel Dupuis, Dr. Daniel L. DuBois, Dr. R. Morris Bullock

Journal:

Chemistry - A European Journal

Année:

2012

Langue:

english

Fichier:

PDF, 1.83 MB

english, 2012

Inside Cover: The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes (Chem. Eur. J. 21/2012)

Dr. Simone Raugei, Dr. Shentan Chen, Dr. Ming-Hsun Ho, Dr. Bojana Ginovska-Pangovska, Dr. Roger J. Rousseau, Dr. Michel Dupuis, Dr. Daniel L. DuBois, Dr. R. Morris Bullock

Journal:

Chemistry - A European Journal

Année:

2012

Fichier:

PDF, 590 KB

2012

Insights on the acetylated NF-κB transcription factor complex with DNA from molecular dynamics simulations

Cristina Fenollar-Ferrer, Claudio Anselmi, Vincenzo Carnevale, Simone Raugei, Paolo Carloni

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2012

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2012

Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations

Matteo Dal Peraro, Paolo Ruggerone, Simone Raugei, Francesco Luigi Gervasio, Paolo Carloni

Journal:

Current Opinion in Structural Biology

Année:

2007

Langue:

english

Fichier:

PDF, 660 KB

english, 2007

Homogeneous Ni Catalysts for H 2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree−Fock Correlated Wave-Function Theory

Chen, Shentan, Raugei, Simone, Rousseau, Roger, Dupuis, Michel, Bullock, R. Morris

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2010

A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity

Roberto Marchese, Rita Grandori, Paolo Carloni, Simone Raugei

Journal:

Journal of the American Society for Mass Spectrometry

Année:

2012

Langue:

english

Fichier:

PDF, 315 KB

english, 2012

High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine

Stewart, Michael P., Ho, Ming-Hsun, Wiese, Stefan, Lindstrom, Mary Lou, Thogerson, Colleen E., Raugei, Simone, Bullock, R. Morris, Helm, Monte L.

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 1.95 MB

english, 2013

Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines

Yang, Jenny Y., Chen, Shentan, Dougherty, William G., Kassel, W. Scott, Bullock, R. Morris, DuBois, Daniel L., Raugei, Simone, Rousseau, Roger, Dupuis, Michel, DuBois, M. Rakowski

Journal:

Chemical Communications

Année:

2010

Langue:

english

Fichier:

PDF, 1.78 MB

english, 2010

Proton Delivery and Removal in [Ni(P R2 N R ′2 ) 2 ] 2+ Hydrogen Production and Oxidation Catalysts

O’Hagan, Molly, Ho, Ming-Hsun, Yang, Jenny Y., Appel, Aaron M., DuBois, M. Rakowski, Raugei, Simone, Shaw, Wendy J., DuBois, Daniel L., Bullock, R. Morris

Journal:

Journal of the American Chemical Society

Année:

2012

Langue:

english

Fichier:

PDF, 4.22 MB

english, 2012

Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base

Lense, Sheri, Ho, Ming-Hsun, Chen, Shentan, Jain, Avijita, Raugei, Simone, Linehan, John C., Roberts, John A. S., Appel, Aaron M., Shaw, Wendy

Journal:

Organometallics

Année:

2012

Langue:

english

Fichier:

PDF, 666 KB

english, 2012

Comment on “New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation”

Dupuis, Michel, Chen, Shentan, Raugei, Simone, DuBois, Daniel L., Bullock, R. Morris

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 769 KB

english, 2011

Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water

Matson, Benjamin D., Carver, Colin T., Von Ruden, Amber, Yang, Jenny Y., Raugei, Simone, Mayer, James M.

Journal:

Chemical Communications

Année:

2012

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2012

Nuclear Quantum Effects and Hydrogen Bonding in Liquids

Raugei, Simone, Klein, Michael L.

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 39 KB

english, 2003

Evaluation of the Role of Water in the H 2 Bond Formation by Ni(II)-Based Electrocatalysts

Ho, Ming-Hsun, Raugei, Simone, Rousseau, Roger, Dupuis, Michel, Bullock, R. Morris

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 3.79 MB

english, 2013

Hydrogen Production Using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials

Wiese, Stefan, Kilgore, Uriah J., Ho, Ming-Hsun, Raugei, Simone, DuBois, Daniel L., Bullock, R. Morris, Helm, Monte L.

Journal:

ACS Catalysis

Année:

2013

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2013

Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase

Ginovska-Pangovska, Bojana, Ho, Ming-Hsun, Linehan, John C., Cheng, Yuhui, Dupuis, Michel, Raugei, Simone, Shaw, Wendy J.

Journal:

Biochimica et Biophysica Acta (BBA) - Bioenergetics

Année:

2014

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2014

On the Domain of Applicability of Currently used Force Fields for the Calculation of the Activity of Alkali Ions at Physiological Ionic Strength

Zhang, Chao, Raugei, Simone, Eisenberg, Bob, Carloni, Paolo

Journal:

Biophysical Journal

Année:

2010

Langue:

english

Fichier:

PDF, 51 KB

english, 2010

A Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach

Smith, Dayle M., Raugei, Simone, Danyal, Karamatullah, Seefeldt, Lance

Journal:

Biophysical Journal

Année:

2014

Langue:

english

Fichier:

PDF, 119 KB

english, 2014

A Proficient Enzyme: Insights on the Mechanism of Orotidine Monophosphate Decarboxylase from Computer Simulations

Raugei, Simone, Cascella, Michele, Carloni, Paolo

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 557 KB

english, 2004

Enzyme Design from the Bottom Up: An Active Nickel Electrocatalyst with a Structured Peptide Outer Coordination Sphere

Reback, Matthew L., Buchko, Garry W., Kier, Brandon L., Ginovska-Pangovska, Bojana, Xiong, Yijia, Lense, Sheri, Hou, Jianbo, Roberts, John A. S., Sorensen, Christina M., Raugei, Simone, Squier, Thomas

Journal:

Chemistry - A European Journal

Année:

2014

Langue:

english

Fichier:

PDF, 592 KB

english, 2014

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

Zhang, Chao, Raugei, Simone, Eisenberg, Bob, Carloni, Paolo

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2010

Iron Complexes for the Electrocatalytic Oxidation of Hydrogen: Tuning Primary and Secondary Coordination Spheres

Darmon, Jonathan M., Raugei, Simone, Liu, Tianbiao, Hulley, Elliott B., Weiss, Charles J., Bullock, R. Morris, Helm, Monte L.

Journal:

ACS Catalysis

Année:

2014

Langue:

english

Fichier:

PDF, 2.05 MB

english, 2014

Dynamics of Water Molecules in the Br - Solvation Shell: An ab Initio Molecular Dynamics Study

Raugei, Simone, Klein, Michael L.

Journal:

Journal of the American Chemical Society

Année:

2001

Langue:

english

Fichier:

PDF, 62 KB

english, 2001

Convergent Dynamics in the Protease Enzymatic Superfamily

Carnevale, Vincenzo, Raugei, Simone, Micheletti, Cristian, Carloni, Paolo

Journal:

Journal of the American Chemical Society

Année:

2006

Langue:

english

Fichier:

PDF, 702 KB

english, 2006

Relative p K a Values from First-Principles Molecular Dynamics: The Case of Histidine Deprotonation

Ivanov, Ivaylo, Chen, Bin, Raugei, Simone, Klein, Michael L.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 583 KB

english, 2006

Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach

Smith, Dayle, Danyal, Karamatullah, Raugei, Simone, Seefeldt, Lance C.

Journal:

Biochemistry

Année:

2014

Langue:

english

Fichier:

PDF, 3.71 MB

english, 2014

Synthesis and Reactivity of Tripodal Complexes Containing Pendant Bases

Blacquiere, Johanna M., Pegis, Michael L., Raugei, Simone, Kaminsky, Werner, Forget, Amélie, Cook, Sarah A., Taguchi, Taketo, Mayer, James M.

Journal:

Inorganic Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2014

Structure and Bonding in Monomeric Iron(III) Complexes with Terminal Oxo and Hydroxo Ligands

Budrìa, Josè Gracia, Raugei, Simone, Cavallo, Luigi

Journal:

Inorganic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 143 KB

english, 2006

Mechanical Stabilization Effect of Water on a Membrane-like System

Castronovo, Matteo, Bano, Fouzia, Raugei, Simone, Scaini, Denis, Dell'Angela, Martina, Hudej, Robert, Casalis, Loredana, Scoles, Giacinto

Journal:

Journal of the American Chemical Society

Année:

2007

Langue:

english

Fichier:

PDF, 343 KB

english, 2007

Ab Initio Raman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-Lactamase

Miani, Andrea, Helfand, Marion Skalweit, Raugei, Simone

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 4.55 MB

english, 2009

Ab Initio Molecular Dynamics Investigation of the Formyl Cation in the Superacid SbF 5 /HF

Raugei, Simone, Klein, Michael L.

Journal:

Journal of Physical Chemistry B

Année:

2001

Langue:

english

Fichier:

PDF, 174 KB

english, 2001