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Articles (52)
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Correlating Enantioselectivity with Activation Energies in the Asymmetric Hydrogenation of Acetophenone Catalysed by Noyori-Type Complexes

Hsin-Yi Tiffany Chen, Devis Di Tommaso, Graeme Hogarth, C. Richard A. Catlow

Journal:

Catalysis Letters

Année:

2011

Langue:

english

Fichier:

PDF, 484 KB

english, 2011

Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water

Haider, Saima, Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 3.62 MB

english, 2013

An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses

Emilia Tang, Devis Di Tommaso, Nora H. de Leeuw

Journal:

Advanced Engineering Materials

Année:

2010

Langue:

english

Fichier:

PDF, 593 KB

english, 2010

A Multilateral Mechanistic Study into Asymmetric Transfer Hydrogenation in Water

Xiaofeng Wu, Jianke Liu, Devis Di Tommaso, Jonathan A. Iggo, C. Richard A. Catlow, John Bacsa, Jianliang Xiao

Journal:

Chemistry - A European Journal

Année:

2008

Langue:

english

Fichier:

PDF, 794 KB

english, 2008

ChemInform Abstract: Computer Modelling in Solid-State Chemistry

C. Richard A. Catlow, Said Hamad, Devis di Tommaso, Alexey A. Sokol, Scott M. Woodley

Journal:

ChemInform

Année:

2009

Fichier:

PDF, 15 KB

2009

Angle-Resolved Photoelectron Spectroscopy of Randomly Oriented 3-Hydroxytetrahydrofuran Enantiomers

Anna Giardini, Daniele Catone, Stefano Stranges, Mauro Satta, Mario Tacconi, Susanna Piccirillo, Stefano Turchini, Nicola Zema, Giorgio Contini, Tommaso Prosperi, Pietro Decleva, Devis Di Tommaso, Gio

Journal:

ChemPhysChem

Année:

2005

Langue:

english

Fichier:

PDF, 279 KB

english, 2005

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

Devis Di Tommaso, Mauro Stener, Giovanna Fronzoni, Piero Decleva

Journal:

ChemPhysChem

Année:

2006

Langue:

english

Fichier:

PDF, 237 KB

english, 2006

Conformational Effects in Photoelectron Circular Dichroism of Alaninol

Stefano Turchini, Daniele Catone, Giorgio Contini, Nicola Zema, Simona Irrera, Mauro Stener, Devis Di Tommaso, Piero Decleva, Tommaso Prosperi

Journal:

ChemPhysChem

Année:

2009

Langue:

english

Fichier:

PDF, 465 KB

english, 2009

The H2-hydrogenation of ketones catalysed by ruthenium(II) complexes: A density functional theory study

Devis Di Tommaso, Samuel A. French, C. Richard A. Catlow

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2007

Langue:

english

Fichier:

PDF, 376 KB

english, 2007

Following the Creation of Active Gold Nanocatalysts from Phosphine-Stabilized Molecular Clusters

Kilmartin, John, Sarip, Rozie, Grau-Crespo, Ricardo, Di Tommaso, Devis, Hogarth, Graeme, Prestipino, Carmelo, Sankar, Gopinathan

Journal:

ACS Catalysis

Année:

2012

Langue:

english

Fichier:

PDF, 2.95 MB

english, 2012

Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions

Devis Di Tommaso, Nora H. de Leeuw

Journal:

Geochimica et Cosmochimica Acta

Année:

2009

Langue:

english

Fichier:

PDF, 720 KB

english, 2009

The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study

Tommaso, Devis Di, de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2008

Hydrogen transfer and hydration properties of H[sub n]PO[sub 4]3−n] (n=0–3) in water studied by first principles molecular dynamics simulations

Tang, Emilia, Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2009

Polarizable force field development and molecular dynamics study of phosphate-based glasses

Ainsworth, Richard I., Tommaso, Devis Di, Christie, Jamieson K., de Leeuw, Nora H.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.61 MB

english, 2012

First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me 2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr)

Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

Crystal Growth & Design

Année:

2010

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2010

Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials

Tommaso, Devis Di, Hernández, Sergio E. Ruiz, Du, Zheimei, Leeuw, Nora H. de

Journal:

RSC Advances

Année:

2012

Langue:

english

Fichier:

PDF, 975 KB

english, 2012

Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling

Wolthers, Mariëtte, Di Tommaso, Devis, Du, Zhimei, de Leeuw, Nora H.

Journal:

CrystEngComm

Année:

2013

Langue:

english

Fichier:

PDF, 783 KB

english, 2013

The molecular self-association of carboxylic acids in solution: testing the validity of the link hypothesis using a quantum mechanical continuum solvation approach

Di Tommaso, Devis

Journal:

CrystEngComm

Année:

2013

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2013

Modelling the effects of salt solutions on the hydration of calcium ions

Di Tommaso, Devis, Ruiz-Agudo, Encarnación, de Leeuw, Nora H., Putnis, Andrew, Putnis, Christine V.

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 3.35 MB

english, 2014

Interactions between Organophosphonate-Bearing Solutions and (101̅4) Calcite Surfaces: An Atomic Force Microscopy and First-Principles Molecular Dynamics Study

Ruiz-Agudo, Encarnación, Di Tommaso, Devis, Putnis, Christine V., de Leeuw, Nora H., Putnis, Andrew

Journal:

Crystal Growth & Design

Année:

2010

Langue:

english

Fichier:

PDF, 2.69 MB

english, 2010

Computational Study of the Factors Controlling Enantioselectivity in Ruthenium(II) Hydrogenation Catalysts

Di Tommaso, Devis, French, Samuel A., Zanotti-Gerosa, Antonio, Hancock, Fred, Palin, Erika J., Catlow, C. Richard A.

Journal:

Inorganic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 6.03 MB

english, 2008

Nanoscale Chains Control the Solubility of Phosphate Glasses for Biomedical Applications

Christie, Jamieson K., Ainsworth, Richard I., Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 2.47 MB

english, 2013

New insights into the enantioselectivity in the hydrogenation of prochiral ketones

French, Samuel A., Tommaso, Devis Di, Zanotti-Gerosa, Antonio, Hancock, Fred, Catlow, C. Richard A.

Journal:

Chemical Communications

Année:

2007

Langue:

english

Fichier:

PDF, 364 KB

english, 2007

Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials

Di Tommaso, Devis, Ainsworth, Richard I., Tang, Emilia, de Leeuw, Nora H.

Journal:

Journal of Materials Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 1.61 MB

english, 2013

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution

Tang, Emilia, Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2010

Density Functional Theory Study of the Oligomerization of Carboxylic Acids

Di Tommaso, Devis, Watson, Ken L.

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 7.21 MB

english, 2014

Branching ratio deviations from statistical behavior in core photoionization

Di Tommaso, Devis, Decleva, Piero

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 482 KB

english, 2005

Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations

Pham, Thanh Tung, Lemaire, Thibault, Capiez-Lernout, Evangéline, Lewerenz, Marius, To, Quy-Dong, Christie, Jamieson K., Di Tommaso, Devis, de Leeuw, Nora H., Naili, Salah

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2015

Langue:

english

Fichier:

PDF, 1.52 MB

english, 2015

A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide

Ainsworth, Richard I., Tommaso, Devis Di, de Leeuw, Nora H.

Journal:

The Journal of Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2011

Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements

Tian, Kun Viviana, Chass, Gregory A., Tommaso, Devis Di

Journal:

Physical Chemistry Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 2.75 MB

english, 2016

The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study

Gaines, Etienne, Maisuria, Krina, Di Tommaso, Devis

Journal:

CrystEngComm

Année:

2016

Langue:

english

Fichier:

PDF, 1.95 MB

english, 2016

Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study

Tian, Kun V., Mahmoud, Mustafa Z., Cozza, Paola, Licoccia, Silvia, Fang, De-Cai, Di Tommaso, Devis, Chass, Gregory A., Greaves, G. Neville

Journal:

Journal of Non-Crystalline Solids

Année:

2016

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2016

Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach

Prakash, Muthuramalingam, Lemaire, Thibault, Di Tommaso, Devis, de Leeuw, Nora, Lewerenz, Marius, Caruel, Matthieu, Naili, Salah

Journal:

Applied Surface Science

Année:

2017

Langue:

english

Fichier:

PDF, 712 KB

english, 2017

Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study

Mancardi, Giulia, Hernandez Tamargo, Carlos Ernesto, Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

Journal of Materials Chemistry B

Année:

2017

Langue:

english

Fichier:

PDF, 7.15 MB

english, 2017

From atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: Investigation by molecular dynamics simulations

Vo, Van Son, Nguyen, Vu-Hieu, Mahouche-Chergui, Samia, Carbonnier, Benjamin, Di Tommaso, Devis, Naili, Salah

Journal:

Computational Materials Science

Année:

2017

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2017

[IEEE 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) - Cancun, Mexico (2017.8.27-2017.9.1)] 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) - Is fast relaxation water really a free water?

Jeong, Jin-Young, Jang, Jungmin, Patra, Animesh, Eom, Kihoon, Park, Inkyoung, Yang, Yuncheol, Kim, Seonmyeong, Di Tommaso, Devis, Park, Gun-Sik

Année:

2017

Langue:

english

Fichier:

PDF, 260 KB

english, 2017

The role of impurities in the kinetic persistence of amorphous calcium carbonate: a nanoscopic dynamics view

Koishi, Ayumi, Fernandez-Martinez, Alejandro, Ruta, Beatrice, Jimenez-Ruiz, Monica, Poloni, Roberta, Di Tommaso, Devis, Zontone, Federico, Waychunas, Glenn, MONTES-HERNANDEZ, German

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 716 KB

english, 2018

Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water

Di Tommaso, Devis, Prakash, Muthuramalingam, Lemaire, Thibault, Lewerenz, Marius, de Leeuw, Nora, Naili, Salah

Journal:

Crystals

Année:

2017

Langue:

english

Fichier:

PDF, 5.77 MB

english, 2017

Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

Gaines, Etienne, Di Tommaso, Devis

Journal:

Pharmaceutics

Année:

2018

Langue:

english

Fichier:

PDF, 7.01 MB

english, 2018

Anomalous water and ion dynamics in hydroxyapatite mesopores

Honório, Túlio, Lemaire, Thibault, Tommaso, Devis Di, Naili, Salah

Journal:

Computational Materials Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2019

Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite

Honório, Túlio, Lemaire, Thibault, Tommaso, Devis Di, Naili, Salah

Journal:

Materialia

Année:

2019

Fichier:

PDF, 4.50 MB

2019

Molecular modelling of the heat capacity and anisotropic thermal expansion of nanoporous hydroxyapatite

Honório, Túlio, Lemaire, Thibault, Tommaso, Devis Di, Naili, Salah

Journal:

Materialia

Année:

2019

Langue:

english

Fichier:

PDF, 4.50 MB

english, 2019

The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating

Balevicius, Vytautas, Wei, Tiejun, Di Tommaso, Devis, Abramavicius, Darius, Hauer, Jürgen, Polivka, Tomas, Duffy, Christopher D.P.

Journal:

Chemical Science

Année:

2019

Fichier:

PDF, 2.83 MB

2019

The full dynamics of energy relaxation in large organic molecules: from photo-excitation to solvent heating

Balevicius, Vytautas, Wei, Tiejun, Di Tommaso, Devis, Abramavicius, Darius, Hauer, Jürgen, Polivka, Tomas, Duffy, Christopher D.P.

Journal:

Chemical Science

Année:

2019

Langue:

english

Fichier:

PDF, 2.83 MB

english, 2019

Interatomic potentials of Mg ions in aqueous solutions: structure and dehydration kinetics

Zhang, Xinxing, Alvarez-Lloret, Pedro, Chass, Greg, Di Tommaso, Devis

Journal:

European Journal of Mineralogy

Année:

2019

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2019

Solid and aqueous speciation of yttrium in passive remediation systems of acid mine drainage

Lozano, Alba, Fernandez-Martinez, Alejandro, Ayora, Carlos, Di Tommaso, Devis, Poulain, Agnieszka, Rovezzi, Mauro, Marini, Carlo

Journal:

Environmental Science & Technology

Année:

2019

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2019

[IEEE 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) - Paris, France (2019.9.1-2019.9.6)] 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) - Hydration numbers from ab initio water reorientation dynamics

Kim, Seonmyeong, Jang, Jeongmin, Eom, Kihoon, Tommaso, Devis Di, Park, Gun-Sik

Année:

2019

Langue:

english

Fichier:

PDF, 207 KB

english, 2019

[IEEE 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) - Paris, France (2019.9.1-2019.9.6)] 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) - Hydration numbers from ab initio water reorientation dynamics

Kim, Seonmyeong, Jang, Jeongmin, Eom, Kihoon, Tommaso, Devis Di, Park, Gun-Sik

Année:

2019

Fichier:

PDF, 207 KB

2019

Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions

Wang, Xiangwen, Toroz, Dimitrios, Kim, Seonmyeong, Clegg, Simon L, Park, Gun-Sik, Di Tommaso, Devis

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Fichier:

PDF, 2.24 MB

2020

Iron porphyrin-derived ordered carbonaceous frameworks

Yamamoto, Masanori, Takahashi, Kazuma, Ohwada, Mao, Wu, Yuxin, Iwase, Kazuyuki, Hayasaka, Yuichiro, Konaka, Hisashi, Cove, Henry, Di Tommaso, Devis, Kamiya, Kazuhide, Maruyama, Jun, Tani, Fumito, Nish

Journal:

Catalysis Today

Année:

2020

Fichier:

PDF, 2.40 MB

2020