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51

A DFT study on the adsorption of benzodiazepines to vermiculite surfaces

A. J. Palace Carvalho,A. V. Dordio,J. P. Prates Ramalho

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 940 KB

english, 2014

52

NBD-Labeled Cholesterol Analogues in Phospholipid Bilayers: Insights from Molecular Dynamics

Robalo, João R., Ramalho, J. P. Prates, Loura, Luís M. S.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 4.56 MB

english, 2013

53

Excess Thermodynamic Properties of Mixtures Involving Xenon and Light Alkanes: A Study of Their Temperature Dependence by Computer Simulation

Martins, Luís F. G., Palace Carvalho, A. J., Prates Ramalho, J. P., Filipe, Eduardo J. M.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 3.09 MB

english, 2011

54

On the Structure of a Local Isotherm and Solution to the Adsorption Integral Equation

Prates Ramalho, J. P., Smirnov, Georgi V.

Journal:

Year:

2000

Language:

english

File:

PDF, 59 KB

english, 2000

55

Adsorption of Normal Pentane on the Surface of Rutile. Experimental Results and Simulations

Rakhmatkariev, G. U., Palace Carvalho, A. J., Prates Ramalho, J. P.

Journal:

Year:

2007

Language:

english

File:

PDF, 498 KB

english, 2007

56

Structure and Phase Transformations of DPPC Lipid Bilayers in the Presence of Nanoparticles: Insights from Coarse-Grained Molecular Dynamics Simulations

Prates Ramalho, J. P., Gkeka, P., Sarkisov, L.

Journal:

Year:

2011

Language:

english

File:

PDF, 5.06 MB

english, 2011

57

Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Results and Prediction by Computer Simulation

Pereira, Luís A. M., Martins, Luís F. G., Ascenso, José R., Morgado, Pedro, Ramalho, João P. Prates, Filipe, Eduardo J. M.

Journal:

Journal of Chemical & Engineering Data

Year:

2014

Language:

english

File:

PDF, 1.19 MB

english, 2014

58

Theoretical Study on the Influence of Iron Mordant in the Optical Properties of Natural Dyes

Carreira, M., Candeias, António Estevao, Manhita, A., Costa, C.T., Mendes, P.J., Palace Carvalho, A.J., Prates Ramalho, J.P.

Journal:

Materials Science Forum

Year:

2008

Language:

english

File:

PDF, 467 KB

english, 2008

59

Numerical simulation of surface ionisation and specific adsorption on a two-site model of a carbon surface

Carrott, P. J. M., Carrott, M. M. L. Ribeiro, Candeias, A. J. Estev�o, Ramalho, J. P. Prates

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1995

Language:

english

File:

PDF, 812 KB

english, 1995

60

First-Principles Determination of the Dispersion Interaction between Fullerenes and Their Intermolecular Potential

Pacheco, J. M., Prates Ramalho, J. P.

Journal:

Physical Review Letters

Year:

1997

Language:

english

File:

PDF, 93 KB

english, 1997

61

Improved propagators for the path integral study of quantum systems

Ramalho, J. P. Prates, Cabral, B. J. Costa, Fernandes, F. M. S. Silva

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 670 KB

english, 1993

62

Path integral Monte Carlo simulations: Study of the efficiency of energy estimators

Fernandes, Pedro Alexandrino, Carvalho, Alfredo Palace, Ramalho, J. P. Prates

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 333 KB

english, 1995

63

Conformational landscape and low lying excited states of imatinib

Vinţeler, Emil, Stan, Nicoleta-Florina, Luchian, Raluca, Căinap, Călin, Ramalho, João P. Prates, Chiş, Vasile

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 1.44 MB

english, 2015

64

Palladium catalysed sequential imine arylation/Suzuki–Miyaura coupling: synthesis of α-(biarylyl)benzylamines

Marques, Carolina S., Locati, Abel, Prates Ramalho, J.P., Burke, Anthony J.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.47 MB

english, 2015

65

Prediction of diffusion coefficients of chlorophenols in water by computer simulation

Martins, Luís F.G., Parreira, M. Cristina B., Ramalho, João P. Prates, Morgado, Pedro, Filipe, Eduardo J.M.

Journal:

Fluid Phase Equilibria

Year:

2015

Language:

english

File:

PDF, 1.94 MB

english, 2015

66

Behaviour of NBD-head group labelled phosphatidylethanolamines in POPC bilayers: a molecular dynamics study

Filipe, Hugo A. L., Santos, Lennon S., Prates Ramalho, J. P., Moreno, Maria João, Loura, Luís M. S.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 954 KB

english, 2015

67

Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249: Insights on Peptide-Lipid Interaction

Martins do Canto, A. M. T., Palace Carvalho, A. J., Prates Ramalho, J. P., Loura, Luís M. S.

Journal:

Computational and Mathematical Methods in Medicine

Year:

2012

Language:

english

File:

PDF, 2.73 MB

english, 2012

68

Design and development of molecularly imprinted polymers for the selective extraction of deltamethrin in olive oil: An integrated computational-assisted approach

Martins, Nuno, Carreiro, Elisabete P., Locati, Abel, Ramalho, João P. Prates, Cabrita, Maria João, Burke, Anthony J., Garcia, Raquel

Journal:

Journal of Chromatography A

Year:

2015

Language:

english

File:

PDF, 272 KB

english, 2015

69

Influence of the sterol aliphatic side chain on membrane properties: a molecular dynamics study

Robalo, João R., Ramalho, J. P. Prates, Huster, Daniel, Loura, Luís M. S.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.27 MB

english, 2015

70

A Catalytic Route to Dibenzodiazepines involving Buchwald-Hartwig Coupling: Reaction Scope and Mechanistic Consideration

Burke, Anthony, Peixoto, Daniela, Goth, aLBERTINO, Marques, Carolina S, Prates-Ramalho, Joao, locati, Abel

Journal:

Year:

2015

Language:

english

File:

PDF, 1.02 MB

english, 2015

71

Fluorinated surfactants in solution: Diffusion coefficients of fluorinated alcohols in water

Martins, Luís F.G., Pereira, Luís A.M., Silva, Gonçalo M.C., Ascenso, José R., Morgado, Pedro, Ramalho, João P. Prates, Filipe, Eduardo J.M.

Journal:

Fluid Phase Equilibria

Year:

2016

Language:

english

File:

PDF, 1.34 MB

english, 2016

72

Menstrual Cycle and Glycemic Control

Ramalho, Ana, Andrade, Carolina, Prates, Fernanda

Journal:

Recent Patents on Endocrine Metabolic & Immune Drug Discovery

Year:

2009

Language:

english

File:

PDF, 92 KB

english, 2009

73

Experimental and Simulation Study of n-Heptane Adsorption on Rutile

Rakhmatkariev,, Carvalho, A.J. Palace, Ramalho, J.P. Prates

Journal:

Adsorption Science and Technology

Year:

2007

Language:

english

File:

PDF, 674 KB

english, 2007

74

ChemInform Abstract: Palladium Catalyzed Sequential Imine Arylation/Suzuki-Miyaura Coupling: Synthesis of α-(Biarylyl)benzylamines.

Marques, Carolina S., Locati, Abel, Prates Ramalho, J. P., Burke, Anthony J.

Journal:

Year:

2015

File:

PDF, 26 KB

2015

75

ChemInform Abstract: A Catalytic Route to Dibenzodiazepines Involving Buchwald-Hartwig Coupling: Reaction Scope and Mechanistic Consideration.

Peixoto, Daniela, Locati, Abel, Marques, Carolina S., Goth, Albertino, Ramalho, J. P. Prates, Burke, Anthony J.

Journal:

Year:

2016

File:

PDF, 23 KB

2016

76

Adenine as an organocatalyst for the ring-opening polymerization of lactide: scope, mechanism and access to adenine-functionalized polylactide

Nogueira, Guilherme, Favrelle, Audrey, Bria, Marc, Prates Ramalho, João P., Mendes, Paulo J., Valente, Andreia, Zinck, Philippe

Journal:

React. Chem. Eng.

Year:

2016

Language:

english

File:

PDF, 2.63 MB

english, 2016

77

Diphenylhexatriene membrane probes DPH and TMA-DPH: A comparative molecular dynamics simulation study

do Canto, António M.T.M., Robalo, João R., Santos, Patrícia D., Carvalho, Alfredo J. Palace, Ramalho, J.P. Prates, Loura, Luís M.S.

Journal:

Biochimica et Biophysica Acta (BBA) - Biomembranes

Year:

2016

Language:

english

File:

PDF, 1.53 MB

english, 2016

78

Mechanisms of removal of three widespread pharmaceuticals by two clay materials

Dordio, A.V., Miranda, S., Prates Ramalho, J.P., Carvalho, A.J. Palace

Journal:

Journal of Hazardous Materials

Year:

2016

Language:

english

File:

PDF, 1.81 MB

english, 2016

79

Adsorption of CO on the rutile TiO 2 (110) surface: a dispersion-corrected density functional theory study

Prates Ramalho, João P., Illas, Francesc, Gomes, José R. B.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.26 MB

english, 2017

80

Conformational preference and spectroscopical characteristics of the active pharmaceutical ingredient Levetiracetam

Luchian, Raluca, Vinţeler, Emil, Chiş, Cosmina, Vasilescu, Mihai, Leopold, Nicolae, Prates Ramalho, João P., Chiş, Vasile

Journal:

Journal of Pharmaceutical Sciences

Year:

2017

Language:

english

File:

PDF, 2.18 MB

english, 2017

81

The Transfer Matrix Grid Method for Quantum Partition Functions, Eigenvalues and Eigenfunctions

Prates Ramalho, J. P., Fernandes, F. M. Silva

Journal:

Zeitschrift für Naturforschung A

Year:

1990

Language:

english

File:

PDF, 2.68 MB

english, 1990

82

Recent Developments in Molecular Dynamics Simulations of Fluorescent Membrane Probes

Loura, Luís M. S., Ramalho, J. P. Prates

Journal:

Year:

2011

Language:

english

File:

PDF, 751 KB

english, 2011

83

A photoswitchable “host-guest” approach for the selective enrichment of dimethoate from olive oil

Garcia, Raquel, Carreiro, Elisabete P., Prates Ramalho, João P., Burke, Anthony J., Lima, João C., Gomes da Silva, Marco D.R., Costa Freitas, Ana Maria, Cabrita, Maria João

Journal:

Analytica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 4.26 MB

english, 2018

84

Gaining insight into the photophysical properties of a coumarin STP ester with potential for bioconjugation

gonzález pérez, marina, Yin ooi, Su, Martins, Sérgio, Prates Ramalho, João P., Pereira, António Manuel, Caldeira, A Teresa

Journal:

New Journal of Chemistry

Year:

2018

Language:

english

File:

PDF, 1.07 MB

english, 2018

85

A simple method for labelling and detection of proteinaceous binders in art using fluorescent coumarin derivatives⋆

Yin, Ooi Su, Prates Ramalho, João P., Pereira, António, Martins, Sérgio, Salvador, Cátia, Caldeira, A. Teresa

Journal:

The European Physical Journal Plus

Year:

2019

File:

PDF, 1.68 MB

2019

86

A simple method for labelling and detection of proteinaceous binders in art using fluorescent coumarin derivatives⋆

Yin, Ooi Su, Prates Ramalho, João P., Pereira, António, Martins, Sérgio, Salvador, Cátia, Caldeira, A. Teresa

Journal:

The European Physical Journal Plus

Year:

2019

Language:

english

File:

PDF, 1.68 MB

english, 2019

87

High dimensional geometry in statistical mechanics. A new microcanonical sampling method

Fernandes, F. M. S. Silva, Ramalho, J. P. Prates, Freitas, F. F. Martins

Journal:

Pure & Applied Chemistry

Year:

1996

Language:

english

File:

PDF, 433 KB

english, 1996

88

Organocatalysts for the Synthesis of Poly(ethylene terephthalate- co -isosorbide terephthalate): A Combined Experimental and DFT Study

Stanley, Nicholas, Chenal, Thomas, Jacquel, Nicolas, Saint-Loup, René, Prates Ramalho, Joao Paulo, Zinck, Philippe

Journal:

Macromolecular Materials and Engineering

Year:

2019

Language:

english

File:

PDF, 1.97 MB

english, 2019

89

A chiral electrochemical system based on L-cysteine modified gold nanoparticles for propranolol enantiodiscrimination: electroanalysis and computational modelling

Ioan – Adrian, Stoian, Bogdan-Cezar, Iacob, Prates Ramalho, João P., Marian, Iuliu O., Chiș, Vasile, Ede, Bodoki, Radu, Oprean

Journal:

Electrochimica Acta

Year:

2019

Language:

english

File:

PDF, 8.79 MB

english, 2019

90

A chiral electrochemical system based on L-cysteine modified gold nanoparticles for propranolol enantiodiscrimination: electroanalysis and computational modelling

Ioan – Adrian, Stoian, Bogdan-Cezar, Iacob, Prates Ramalho, João P., Marian, Iuliu O., Chiș, Vasile, Ede, Bodoki, Radu, Oprean

Journal:

Electrochimica Acta

Year:

2019

File:

PDF, 8.79 MB

2019

91

Ambipolar Pentacyclic Diamides with Interesting Electrochemical and Optoelectronic Properties

Burke, Anthony, Marques, Carolina, Prates Ramalho, JoÃ£o P., Lawrence, Simon E, Branco, Luis C, Cruz, Hugo, Gago, Sandra, Morgado, Jorge

Journal:

Chemical Communications

Year:

2020

File:

PDF, 1.48 MB

2020