Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water
MATERIALS AND STRUCTURES, 54, 6 2021
Juan Pablo Gallo-Molina , Adilson Alves de Freitas , José Nuno Canongia Lopes , Ingmar Nopens , Karel Lesage

Solvate ionic liquids based on lithium bis(trifluoromethanesulfonyl)imide-glyme systems: coordination in MD simulations with scaled charges
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 525-535 1 2020
Andreas Thum , Andreas Heuer , Karina Shimizu , José Nuno Canongia Lopes

Strength and fracture of graphyne and graphdiyne nanotubes
COMPUTATIONAL MATERIALS SCIENCE, 171, 1 2020
Bruno Faria , Nuno Silvestre , José Nuno Canongia Lopes

Photon Upconversion in TTA-Inducing Ionic Liquids: Pinpointing the Role of IL Nanostructured Media Using MD Simulations
JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3137-3144 4 2020
Karina Shimizu , Shota Hisamitsu , Nobuhiro Yanai , Nobuo Kimizuka , José Nuno Canongia Lopes

Towards the development of nanosprings from confined carbyne chains
PHYSICA E-LOW-DIMENSIONAL SYSTEMS \& NANOSTRUCTURES, 117, 3 2020
Bruno Faria , Nuno Silvestre , Carlos E. S. Bernardes , José Nuno Canongia Lopes

C13-a new empirical force field to characterize the mechanical behavior of carbyne chains
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 758-771 1 2020
Bruno Faria , Carlos E. S. Bernardes , Nuno Silvestre , José Nuno Canongia Lopes

Tuning the miscibility of water in imide-based ionic liquids
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25236-25242 11 2020
Andreia S. L. Gouveia , Carlos E. S. Bernardes , Alexander S. Shaplov , I Lozinskaya , José Nuno Canongia Lopes , Isabel Marrucho

Neat ionic liquids versus ionic liquid mixtures: a combination of experimental data and molecular simulation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 23305-23309 11 2019
Andreia S. L. Gouveia , Carlos E. S. Bernardes , Elena I. Lozinskaya , Alexander S. Shaplov , José Nuno Canongia Lopes , Isabel Marrucho

Evidences for a Null Molar Volume Contribution by Hydroxyl Groups in Ammonium Bistriflimide-Based Ionic Liquids
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 4932-4945 11 2019
Andre Mao de Ferro , Patricia M. Reis , Adilson A. Freitas , José Nuno Canongia Lopes , Luis Paulo N. Rebelo , Karina Shimizu , Jose M. S. S. Esperanca

Transferable, Polarizable Force Field for Ionic Liquids
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15, 5858-5871 11 2019
Kateryna Goloviznina , José Nuno Canongia Lopes , Margarida Costa Gomes , Agilio A. H. Padua

A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements
JOURNAL OF CHEMICAL THERMODYNAMICS, 133, 60-69 6 2019
Carlos E. S. Bernardes , Mariana T. Donato , M.Fatima M.Piedade , H. P. Diogo , José Nuno Canongia Lopes , M. E. M. Piedade

Adsorption and viscoelastic behaviour of ionic liquid surfactants on gold surfaces
JOURNAL OF MOLECULAR LIQUIDS, 282, 633-641 5 2019
M. Tariq , A. P. Serro , Benilde Saramago , José Nuno Canongia Lopes , Luis P. N. Rebelo

Ionic Liquids in Wonderland: From Electrostatics to Coordination Chemistry
JOURNAL OF PHYSICAL CHEMISTRY C, 123, 5804-5811 3 2019
Tiago F. C. Cruz , Karina Shimizu , Jose M. S. S. Esperanca , Vânia André , M. Teresa Duarte , Luis P. N. Rebelo , Pedro T. Gomes , José Nuno Canongia Lopes

ILs through the looking glass: electrostatics and structure probed using charge-inverted ionic liquid pairs
FARADAY DISCUSSIONS, 206, 203-218 1 2018
Tiago F. C. Cruz , Karina Shimizu , Jose M. S. S. Esperanca , Luis Paulo N. Rebelo , Pedro T. Gomes , José Nuno Canongia Lopes

Phase behaviour and thermodynamics: general discussion
FARADAY DISCUSSIONS, 206, 113-139 1 2018
Andrew Abbott , Hiroshi Abe , Leigh Aldous , Rob Atkin , Magdalena Bendova , Matteo Busato , José Nuno Canongia Lopes , Margarida Costa Gomes , Benjamin Cross , Carin Dietz , Jeffrey Everts , Millicent Firestone , Ramesh Gardas , Matthieu Gras , Tamar Greaves , Simon Halstead , Christopher Hardacre , Jason Harper , John Holbrey , Johan Jacquemin , Philip Jessop , Doug MacFarlane , Florian Maier , Himani Medhi , Markus Mezger , Ailio Padua , Susan Perkin , Joshua E. S. J. Reid , Satyen Saha , John M. Slattery , Morgan L. Thomas , Shraeddha Tiwari , Seiji Tsuzuki , Betul Uralcan , Masayoshi Watanabe , James Wishart , Tristan Youngs

Structure and dynamics of ionic liquids: general discussion
FARADAY DISCUSSIONS, 206, 291-337 1 2018
Matthew Addicoat , Rob Atkin , José Nuno Canongia Lopes , Margarida Costa Gomes , Millicent Firestone , Ramesh Gardas , Simon Halstead , Christopher Hardacre , Laurence J. Hardwick , John D. Holbrey , Patricia Hunt , Vladislav Ivanistsev , Johan Jacquemin , Robert Jones , Barbara Kirchner , Ruth Lynden-Bell , Doug MacFarlane , Guy Marlair , Himani Medhi , Markus Mezger , Agilio Padua , Isabel Pantenburg , Susan Perkin , Joshua E. S. J. Reid , Mark Rutland , Satyen Saha , Karina Shimizu , John M. Slattery , Malgorzata Swadzba-Kwasny , Shraeddha Tiwari , Seiji Tsuzuki , Betul Uralcan , Adriaan van den Bruinhorst , Masayoshi Watanabe , James Wishart

Ionic liquids at interfaces: general discussion
FARADAY DISCUSSIONS, 206, 549-586 1 2018
Andrew Abbott , Matthew Addicoat , Leigh Aldous , Radha Gobinda Bhuin , Natalia Borisenko , José Nuno Canongia Lopes , Ryan Clark , Samuel Coles , Margarida Costa Gomes , Benjamin Cross , Jeffrey Everts , Millicent Firestone , Ramesh Gardas , Matthieu Gras , Simon Halstead , Christopher Hardacre , John Holbrey , Toshiyuki Itoh , Vladislav Ivanistsev , Johan Jacquemin , Philip Jessop , Robert Jones , Barbara Kirchner , Sichao Li , Ruth Lynden-Bell , Doug MacFarlane , Florian Maier , Markus Mezger , Agilio Padua , Octavian D. Pavel , Susan Perkin , Simon Purcell , Mark Rutland , John M. Slattery , Sefik Suzer , Kazuhisa Tamura , Morgan L. Thomas , Shraeddha Tiwari , Seiji Tsuzuki , Betul Uralcan , William Wallace , Masayoshi Watanabe , James Wishart

Probing the Surface Tension of Ionic Liquids Using the Langmuir Principle
LANGMUIR, 34, 4408-4416 4 2018
Karina Shimizu , Bettina S. J. Heller , Florian Maier , Hans-Peter Steinrueck , José Nuno Canongia Lopes

Structure and dynamics of mica-confined films of [C(10)C(1)Pyrr][NTf2] ionic liquid
JOURNAL OF CHEMICAL PHYSICS, 148, 5 2018
Adilson Alves de Freitas , Karina Shimizu , Alexander M. Smith , Susan Perkin , José Nuno Canongia Lopes

From cnidaria to mollusca: Bulk and surface structuration in ionic liquids
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 255, 3 2018
José Nuno Canongia Lopes , Karina Shimizu , Adilson Alves de Freitas