Pregled po CROSBI profilu: David Matthew Smith (CROSBI Profil: 26953, MBZ: 260506)
Pronađeno 148 radova
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1.Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives // ACS Catalysis, 12 (2022), 9; 5661-5672 doi:10.1021/acscatal.1c05979 (međunarodna recenzija, članak, znanstveni)
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2.Mass Spectrometric Quantification of Volatile Compounds Released by Fresh Atlantic Salmon Stored at 4 °C under Modified Atmosphere Packaging and Vacuum Packaging for up to 16 Days // ACS Food Science and Technology, 2 (2021), 3; 400-414 doi:10.1021/acsfoodscitech.1c00259 (međunarodna recenzija, članak, znanstveni)
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3.An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks // Journal of chemical theory and computation, 17 (2021), 10; 6449-6457 doi:10.1021/acs.jctc.1c00423 (međunarodna recenzija, članak, znanstveni)
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4.Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase // Chemistry : a European journal, 27 (2021), 29; 7930-7941 doi:10.1002/chem.202100416 (međunarodna recenzija, članak, znanstveni)
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5.Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment // Crystal growth & design, 20 (2020), 5; 2853-2859 doi:10.1021/acs.cgd.0c00061 (međunarodna recenzija, članak, znanstveni)
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6.Cu carbonyls enhance the performance of Ru-based SILP water–gas shift catalysts: a combined in situ DRIFTS and DFT study // Catalysis Science & Technology, 10 (2020), 1; 252-262 doi:10.1039/c9cy01852b (međunarodna recenzija, članak, znanstveni)
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7.Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment using data from MD simulations // Data in brief, 28 (2020), 104794, 11 doi:10.1016/j.dib.2019.104794 (međunarodna recenzija, članak, znanstveni)
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8.Improving the performance of supported ionic liquid phase (SILP) catalysts for the ultra-low-temperature water-gas shift reaction using metal salt additives // Green chemistry, 21 (2019), 18; 5008-5018 doi:10.1039/c9gc02153a (međunarodna recenzija, članak, znanstveni)
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9.Analysis of glycerol binding within the active site of B12‐dependent diol dehydratase; implications for catalysis and inhibition // 26th Croatian meeting of chemists & chemical engineers (HSKIKI)
Šibenik, Hrvatska, 2019. (predavanje, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
10.The Role of Enzyme Dynamics in Understanding of Suicidal Inactivation of B12-dependent Diol Dehydratase // 2nd Mini symposium on radical enzymes
Zagreb, Hrvatska, 2019. (predavanje, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
11.Computational study of glycerol binding within the active site of coenzyme B12-dependent diol dehydratase // Computational Chemistry Day2019
Zagreb, Hrvatska, 2019. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
12.The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate‐Lyase // Chemistry : a European journal, 25 (2019), 37; 8741-8753 doi:10.1002/chem.201900663 (međunarodna recenzija, članak, znanstveni)
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13.Exploring reactive conformations of coenzyme a during binding and unbinding to pyruvate formate–lyase // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 123 (2019), 43; 9345-9356 doi:10.1021/acs.jpca.9b06913 (međunarodna recenzija, članak, znanstveni)
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14.Insights from molecular dynamics simulations on static and dynamic properties of [C2MIM][NTf2] ionic liquids // 4th Grandmaster Early-Career Workshop in Physics
Split, Hrvatska, 2019. (poster, podatak o recenziji nije dostupan, ostalo, znanstveni) -
15.Resolution of protein hydrogen/deuterium exchange by fitting amide exchange probabilities to the peptide isotopic envelopes // RCM. Rapid communications in mass spectrometry, 33 (2019), 15; 1248-1257 doi:10.1002/rcm.8460 (međunarodna recenzija, članak, znanstveni)
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16.Computational Study of Glycerol Binding within the Active Site of Coenzyme B12-Dependent Diol Dehydratase // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 123 (2019), 29; 6178-6187 doi:10.1021/acs.jpcb.9b04071 (međunarodna recenzija, članak, znanstveni)
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17.Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces // Journal of colloid and interface science, 553 (2019), 350-363 doi:10.1016/j.jcis.2019.06.017 (međunarodna recenzija, članak, znanstveni)
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18.Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study // Angewandte Chemie. International edition, 58 (2019), 3; 741-745 doi:10.1002/anie.201811627 (međunarodna recenzija, članak, znanstveni)
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19.Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions // Journal of molecular liquids, 282 (2019), 303-315 doi:10.1016/j.molliq.2019.02.055 (međunarodna recenzija, članak, znanstveni)
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20.MD and DFT study of glycerol binding in B12-dependent diol dehydratase // Computational Chemistry Day 2018 / Babić, Darko ; Barić, Danijela ; Cvitaš, Marko ; Despotović, Ines ; Došlić, Nađa ; Hanževački, Marko ; Hrenar, Tomica ; Kovačević, Borislav ; Ljubić, Ivan ; Mihalić, Zlatko ; Vianello, Robert (ur.).
Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2018. str. 25-25 (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
21.Application of a Jump-Diffusion Model to Solid-Liquid Interfaces in Ionic Liquids // DPG-Frühjahrstagung (DPG Spring Meeting) and EPS-CMD27
Berlin, Njemačka, 2018. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
22.Static and Dynamic Properties of [C2Mim][NTf2] - Ionic Liquid on Neutral Sapphire Surface // 27th EuChemS Conference on Molten Salts and Ionic Liquids - EuCheMSIL 2018 : Book of Abstracts and Program / Santos, Fernando ; Lourenço, Maria José ; Nieto de Castro, Carlos (ur.).
Lisabon: Faculdade de Ciências da Universidade de Lisboa, 2018. (poster, podatak o recenziji nije dostupan, ostalo, znanstveni) -
23.Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost- Quality Balance // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 122 (2018), 6; 1747-1755 doi:10.1021/acs.jpca.7b11798 (međunarodna recenzija, članak, znanstveni)
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24.The Ruđer Bošković Institute: food for thought // Abstracts of the 2nd International Congress on Food Safety and Quality “Food Life Cycle”, Arhiv za higijenu rada i toksikologiju, Vol. 69 No. Supplement / Šostar, Zvonimir ; Šikić, Sandra ; Krivohlavek, Adela (ur.).
Zagreb: Institut za medicinska istraživanja i medicinu rada, 2018. str. 10-10 (predavanje, međunarodna recenzija, sažetak, znanstveni) -
25.Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12 // Journal of the American Chemical Society, 140 (2018), 27; 8487-8496 doi:10.1021/jacs.8b03109 (međunarodna recenzija, članak, znanstveni)
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26.MD and DFT study of glycerol binding in B12-dependent diol dehydratase // AMBER Molecular Dynamics workshop 2018 i Spring School in Computational Chemistry 2018 @ CSC
Espoo, Finska; Haifa, Izrael, 2018. (poster, neobjavljeni rad, znanstveni) -
27.Dynamic equilibria in supported ionic liquid phase (SILP) catalysis: in situ IR spectroscopy identifies [Ru(CO)xCly]n species in water gas shift catalysis // Catalysis Science & Technology, 8 (2018), 344-357 doi:10.1039/C7CY02199B (međunarodna recenzija, članak, znanstveni)
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28.Water Gas-Shift Reaction Catalysis in Supported Ionic Liquid Phase // International Congress Engineering of Advanced Materials-ICEAM2017Session 197Talk 73 Erlangen, Germany
Erlangen, Njemačka, 2017. str. 121-121 (predavanje, podatak o recenziji nije dostupan, ostalo, znanstveni) -
29.Wetting and Contact Angle of the [C2Mim][NTf2] Ionic Liquid at the Neutral Sapphire Interface // International CongressEngineering of Advanced Materials ICEAM2017
Erlangen, Njemačka, 2017. str. 216-216 (poster, podatak o recenziji nije dostupan, ostalo) -
30.Surface interactions between oligopeptide derivatives of salicylic acid and calcite as a model of an inorganic drug delivery system // The 10th Joint Meeting on Medicinal Chemistry : Book of Abstracts / Basarić, Nikola ; Namjesnik, Danijel ; Perković, Ivana ; Stepanić Višnja (ur.).
Zagreb: Hrvatsko kemijsko društvo, 2017. str. 145-145 (poster, sažetak, znanstveni) -
31.Interactions of tripeptide derivatives of salicylic acid with calcite surfaces // 25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog : knjiga sažetaka = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog” : Book of Abstracts / Šantić, Ana ; Đaković, Marijana (ur.).
Zagreb: Hrvatsko kemijsko društvo ; Hrvatsko društvo kemijskih inženjera i tehnologa, 2017. str. 90-90 (predavanje, sažetak, znanstveni) -
32.Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteins // Journal of chemometrics, 31 (2017), 3; e2876-1 doi:10.1002/cem.2876 (međunarodna recenzija, članak, znanstveni)
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33.Organization and Wetting of [C4Mim] [Ntf2] Ionic Liquid at the Neutral Sapphire Interface // Molecular Modelling Workshop
Erlangen, Njemačka, 2016. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
34.Ionic liquids at interface // Workshop-Innovative Surfaces and Materials
Primošten, Hrvatska, 2016. (predavanje, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
35.Ionic Liqudis at Interfaces // 26th EUCHEM Conference on Molten Salts and Ionic Liquids
Beč, Austrija, 2016. (poster, podatak o recenziji nije dostupan, ostalo, znanstveni) -
36.Ionic liquids at saphire interface-The influence of charges // The 8th EAM Symposium
Bad Staffelstein, Njemačka, 2016. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
37.The role of water in the electrophoretic mobility of hydrophobic objects, 2016., doktorska disertacija, Naturwissenschaftliche Fakultät / Prirodoslovno-matematički fakultet, Erlangen, Njemačka
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38.Application of Computational Methods to the Structural and Functional Properties of Flexible Chiral Molecules, 2016., doktorska disertacija, Naturwissenschaftliche Fakultät / Prirodoslovno-matematički fakultet, Erlangen, Njemačka
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39.Reduction of Ribonucleotide in Prebiotic Conditions // MIPoMat Workshop Innovative Surfaces and Materials 2016, Book of Abstracts
Primošten, Hrvatska, 2016. str. 23-23 (pozvano predavanje, međunarodna recenzija, sažetak, ostalo) -
40.Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface // Journal of Physical Chemistry Letters, 6 (2015), 3; 549-555 doi:10.1021/jz5024493 (podatak o recenziji nije dostupan, pismo, ostalo)
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41.A computational study of the chlorination and hydroxylation of amines by hypochlorous acid // Organic & biomolecular chemistry, 13 (2015), 48; 11740-11752 doi:10.1039/C5OB01823D (međunarodna recenzija, članak, znanstveni)
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42.Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context // Chemistry : a European journal, 21 (2015), 16; 6132-6143 doi:10.1002/chem.201405741 (međunarodna recenzija, članak, znanstveni)
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43.Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics // Journal of molecular modeling, 20 (2014), 2359-1 doi:10.1007/s00894-014-2359-5 (međunarodna recenzija, članak, znanstveni)
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44.Rhodomyrtals A–D, four unusual phloroglucinolsesquiterpene adducts from Rhodomyrtus psidioides // RSC Advances, 4 (2014), 26; 13514-13517 doi:10.1039/c4ra00154k (međunarodna recenzija, pismo, znanstveni)
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45.Calculating CD Spectra of Flexible Peptides : An Assessment of TD-DFT Functionals // Journal of chemical theory and computation, 10 (2014), 8; 3270-3279 doi:10.1021/ct500071t (međunarodna recenzija, članak, znanstveni)
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46.Kinetics of H/D Exchange by Mass Spectrometry. I. Analysis of a Single Exchange Profile // MATCH : communications in mathematical and in computer chemistry, 70 (2013), 3; 801-827 (međunarodna recenzija, članak, znanstveni)
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47.Staggered Benzenoid Pairs as Potential Spin Coupling Systems // MATCH : communications in mathematical and in computer chemistry, 69 (2013), 3; 649-676 (međunarodna recenzija, članak, znanstveni)
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48.An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions // From Solid State To BioPhysics VI - 'From Basic To Life Sciences'
Cavtat, Hrvatska, 2012. (plenarno, sažetak, ostalo) -
49.The Elusive 5'-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions // BIT's 3rd Annual World DNA and Genome Day / Mei, Xiaodan (ur.).
Dalian, 2012. str. 50-50 (pozvano predavanje, sažetak, znanstveni) -
50.Sucidal Inactivation of B12-dependent Dehydratases – QM//MM Study // ICPOC 21: Book of Abstracts / Williams, I., Butts, C., Buurma, M., Croft, A. (ur.).
Durham: RSC, IUPAC, 2012. str. B09-B09 (predavanje, međunarodna recenzija, sažetak, znanstveni)
