Works matching DE "GIBBS' energy diagram"

Results: 286

Highly Efficient Solvent‐Free Cyanosilylation of Aldehydes Catalyzed by Bilayered Two‐Dimensional Metal–Organic Frameworks.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 27, p. 1, doi. 10.1002/chem.202500741

By:

Liu, Ping;
Wang, Rui;
Yu, Fei

Publication type:

Article

Elucidating Heavy‐Atom‐Tunneling Kinetics in the Cope Rearrangement of Semibullvalene.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401000

By:

Angiolari, Federica;
Mandelli, Giacomo;
Huppert, Simon;
Aieta, Chiara;
Spezia, Riccardo

Publication type:

Article

Intramolecular Cyclization and a Retro‐Ene Reaction Enable the Rapid Fragmentation of a Vitamin B1‐Derived Breslow Intermediate.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 52, p. 1, doi. 10.1002/chem.202401106

By:

Grenade, Neil L.;
Howe, Graeme W.

Publication type:

Article

Controlling and Predicting Crystal Shapes: The Case of Urea.

Published in:

Angewandte Chemie, 2013, v. 125, n. 50, p. 13611, doi. 10.1002/ange.201304562

By:

Salvalaglio, Matteo;
Vetter, Thomas;
Mazzotti, Marco;
Parrinello, Michele

Publication type:

Article

Microkinetic modelling in computational homogeneous catalysis and beyond.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03044-2

By:

Sciortino, Giuseppe;
Maseras, Feliu

Publication type:

Article

Free energy calculation of titin Ig81 from SMD simulations using Jarzynskis equality.

Published in:

Journal of Molecular Science, 2024, v. 40, n. 6, p. 552, doi. 10.13563/j.cnki.jmolsci.2024.06.128

By:

WANG Nan;
WANG Yeming;
SWASTIK Karmakar;
BI Xihe

Publication type:

Article

Thermodynamic assessment of Hafnium Iridium binary system.

Published in:

Metallurgical Research & Technology, 2018, v. 115, n. 5, p. N.PAG, doi. 10.1051/metal/2018001

By:

Idbenali, Mohamed;
Servant, Colette;
Feddaoui, M'barek

Publication type:

Article

Thermodynamic evaluation of pure Co for the third generation of thermodynamic databases.

Published in:

Physica Status Solidi (B), 2017, v. 254, n. 2, p. n/a, doi. 10.1002/pssb.201600231

By:

Li, Zhou;
Bigdeli, Sedigheh;
Mao, Huahai;
Chen, Qing;
Selleby, Malin

Publication type:

Article

Free energy along drug-protein binding pathways interactively sampled in virtual reality.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43523-x

By:

Deeks, Helen M.;
Zinovjev, Kirill;
Barnoud, Jonathan;
Mulholland, Adrian J.;
van der Kamp, Marc W.;
Glowacki, David R.

Publication type:

Article

Free energy along drug-protein binding pathways interactively sampled in virtual reality.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43523-x

By:

Deeks, Helen M.;
Zinovjev, Kirill;
Barnoud, Jonathan;
Mulholland, Adrian J.;
van der Kamp, Marc W.;
Glowacki, David R.

Publication type:

Article

"Surprise" and the Bayesian Brain: Implications for Psychotherapy Theory and Practice.

Published in:

Frontiers in Psychology, 2019, p. N.PAG, doi. 10.3389/fpsyg.2019.00592

By:

Holmes, Jeremy;
Nolte, Tobias

Publication type:

Article

Elucidating the Origin of Regioselectivity in Palladium-Catalyzed Aromatic Fluorination: Mechanistic Investigation and Microkinetic Analysis.

Published in:

Catalysis Letters, 2024, v. 154, n. 8, p. 4546, doi. 10.1007/s10562-024-04706-x

By:

Pliego Jr, Josefredo R.

Publication type:

Article

Direct Conversion of Methane to Methanol by CuN3 Supported on Graphene.

Published in:

Catalysis Letters, 2024, v. 154, n. 3, p. 1351, doi. 10.1007/s10562-023-04447-3

By:

Yuan, Jinyun;
Luo, Qiquan;
Zhang, Yonghui;
Chen, Junli;
Zhang, Wenhua;
Yang, Jinlong

Publication type:

Article

Addendum: Sensing the allosteric force.

Published in:

Nature Communications, 2023, v. 14, p. 1, doi. 10.1038/s41467-023-37893-z

By:

Jankovic, Brankica;
Bozovic, Olga;
Hamm, Peter

Publication type:

Article

Organocatalytic Coupling of CO2 with a Propargylic Alcohol: A Comprehensive Mechanistic Study.

Published in:

ChemSusChem, 2017, v. 10, n. 6, p. 1241, doi. 10.1002/cssc.201601524

By:

Boyaval, Amélie;
Méreau, Raphaël;
Grignard, Bruno;
Detrembleur, Christophe;
Jerome, Christine;
Tassaing, Thierry

Publication type:

Article

SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05160-5

By:

Lisboa, Fernando M.;
Pliego Jr., Josefredo R.

Publication type:

Article

A linker of the proline-threonine repeating motif sequence is bimodal.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04434-0

By:

Skaf, Munir Salomão;
Polikarpov, Igor;
Stanković, Ivana M.

Publication type:

Article

Exploring free energy profile of petroleum thermal cracking mechanisms.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4273-3

By:

Wang, Feng;
Tao, Peng

Publication type:

Article

Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4069-5

By:

Liu, Wei;
Li, Pengfei;
Mei, Ye

Publication type:

Article

The calculus of thermodynamical formalism.

Published in:

Journal of the European Mathematical Society (EMS Publishing), 2018, v. 20, n. 10, p. 2357, doi. 10.4171/JEMS/814

By:

Giulietti, Paolo;
Kloeckner, Benoît R.;
Lopes, Artur O.;
Marcon, Diego

Publication type:

Article

A thermodynamic investigation of the Li–Sb system.

Published in:

Journal of Thermal Analysis & Calorimetry, 2018, v. 131, n. 3, p. 2673, doi. 10.1007/s10973-017-6795-1

By:

Beutl, A.;
Flandorfer, H.;
Henriques, D.;
Markus, T.;
Motalov, V.;
Cupid, D.

Publication type:

Article

DSC study and thermodynamic modelling of the system paracetamol- o-acetylsalicylic acid.

Published in:

Journal of Thermal Analysis & Calorimetry, 2017, v. 130, n. 3, p. 1735, doi. 10.1007/s10973-017-6404-3

By:

Leitner, J.;
Jurik, S.

Publication type:

Article

Energetic, structural and tautomeric analysis of 2-mercaptobenzimidazole.

Published in:

Journal of Thermal Analysis & Calorimetry, 2017, v. 129, n. 3, p. 1679, doi. 10.1007/s10973-017-6353-x

By:

Silva, Ana;
Ribeiro da Silva, Maria

Publication type:

Article

Cyclodextrin-protein interaction as inhibiting factor against aggregation.

Published in:

Journal of Thermal Analysis & Calorimetry, 2017, v. 127, n. 2, p. 1491, doi. 10.1007/s10973-016-5736-8

By:

Niccoli, Marcella;
Oliva, Rosario;
Castronuovo, Giuseppina

Publication type:

Article

Thermodynamic description of the holmium-nickel system.

Published in:

Journal of Thermal Analysis & Calorimetry, 2015, v. 119, n. 2, p. 1225, doi. 10.1007/s10973-014-4189-1

By:

Kardellass, S.;
Servant, C.;
Selhaoui, N.

Publication type:

Article

Heat contents of ScSi and ScSi intermetallics and thermodynamic modeling of the Sc-Si system.

Published in:

Journal of Thermal Analysis & Calorimetry, 2015, v. 119, n. 2, p. 1315, doi. 10.1007/s10973-014-4216-2

By:

Qin, Aning;
Liu, Dandan;
Chen, Chong;
Liu, Shuhong;
Du, Yong;
Wang, Man;
Nash, Philip

Publication type:

Article

Thermodynamic stability of solid phases in the system Cu-O-Al2O3 by means of the EMF and DSC-TGA techniques.

Published in:

Journal of Solid State Electrochemistry, 2018, v. 22, n. 4, p. 959, doi. 10.1007/s10008-016-3430-1

By:

Sukhomlinov, Dmitry;
Tesfaye, Fiseha;
Hellstén, Niko;
Lindberg, Daniel;
Taskinen, Pekka

Publication type:

Article

Surface thermodynamics reconsidered. Derivation of the Gokhshtein relations from the Gibbs potential and a new approach to surface stress.

Published in:

Journal of Solid State Electrochemistry, 2014, v. 18, n. 5, p. 1231, doi. 10.1007/s10008-013-2287-9

By:

Fletcher, Stephen

Publication type:

Article

Interaction of Hoechst 33342 with POPC Membranes at Different pH Values.

Published in:

Molecules, 2023, v. 28, n. 15, p. 5640, doi. 10.3390/molecules28155640

By:

Cordeiro, Margarida M.;
Filipe, Hugo A. L.;
Santos, Patrícia dos;
Samelo, Jaime;
Ramalho, João P. Prates;
Loura, Luís M. S.;
Moreno, Maria J.

Publication type:

Article

Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation.

Published in:

Molecules, 2023, v. 28, n. 6, p. 2641, doi. 10.3390/molecules28062641

By:

Mushebenge, Aganze G.;
Ugbaja, Samuel C.;
Mtambo, Sphamandla E.;
Ntombela, Thandokuhle;
Metu, Joy I.;
Babayemi, Oludotun;
Chima, Joy I.;
Appiah-Kubi, Patrick;
Odugbemi, Adeshina I.;
Ntuli, Mthobisi L.;
Khan, Rene;
Kumalo, Hezekiel M.

Publication type:

Article

Fluorescent Probes cis - and trans -Parinaric Acids in Fluid and Gel Lipid Bilayers: A Molecular Dynamics Study.

Published in:

Molecules, 2023, v. 28, n. 5, p. 2241, doi. 10.3390/molecules28052241

By:

Oliveira, Alexandre C.;
Filipe, Hugo A. L.;
Loura, Luís M. S.

Publication type:

Article

Ultra-Large-Scale Screening of Natural Compounds and Free Energy Calculations Revealed Potential Inhibitors for the Receptor-Binding Domain (RBD) of SARS-CoV-2.

Published in:

Molecules, 2022, v. 27, n. 21, p. 7317, doi. 10.3390/molecules27217317

By:

Guo, Lisha;
Zafar, Faryar;
Moeen, Nawal;
Alshabrmi, Fahad M.;
Lin, Junqi;
Ali, Syed Shujait;
Munir, Muhammad;
Khan, Abbas;
Wei, Dongqing

Publication type:

Article

Pore Formation Mechanism of A-Beta Peptide on the Fluid Membrane: A Combined Coarse-Grained and All-Atomic Model.

Published in:

Molecules, 2022, v. 27, n. 12, p. 3924, doi. 10.3390/molecules27123924

By:

Dai, Yuxi;
Xie, Zhexing;
Liang, Lijun

Publication type:

Article

Interactions between Rhodamine Dyes and Model Membrane Systems—Insights from Molecular Dynamics Simulations.

Published in:

Molecules, 2022, v. 27, n. 4, p. 1420, doi. 10.3390/molecules27041420

By:

Magalhães, Nisa;
Simões, Guilherme M.;
Ramos, Cristiana;
Samelo, Jaime;
Oliveira, Alexandre C.;
Filipe, Hugo A. L.;
Ramalho, João P. Prates;
Moreno, Maria João;
Loura, Luís M. S.

Publication type:

Article

Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase.

Published in:

Molecules, 2021, v. 26, n. 20, p. 6280, doi. 10.3390/molecules26206280

By:

Krivitskaya, Alexandra V.;
Khrenova, Maria G.;
Nemukhin, Alexander V.

Publication type:

Article

Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials.

Published in:

Molecules, 2021, v. 26, n. 13, p. 3998, doi. 10.3390/molecules26133998

By:

Khrenova, Maria G.;
Bulavko, Egor S.;
Mulashkin, Fedor D.;
Nemukhin, Alexander V.

Publication type:

Article

Staring at the Naked Goddess: Unraveling the Structure and Reactivity of Artemis Endonuclease Interacting with a DNA Double Strand.

Published in:

Molecules, 2021, v. 26, n. 13, p. 3986, doi. 10.3390/molecules26133986

By:

Hognon, Cécilia;
Monari, Antonio

Publication type:

Article

Free Radical Isomerizations in Acetylene Bromoboration Reaction.

Published in:

Molecules, 2021, v. 26, n. 9, p. 2501, doi. 10.3390/molecules26092501

By:

Semrád, Hugo;
Mazal, Ctibor;
Munzarová, Markéta;
Barone, Vincenzo

Publication type:

Article

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study.

Published in:

Molecules, 2021, v. 26, n. 7, p. 1988, doi. 10.3390/molecules26071988

By:

Barreca, Davide;
Fois, Ettore;
Gasparotto, Alberto;
Maccato, Chiara;
Oriani, Mario;
Tabacchi, Gloria;
Pellegrino, Francesco;
Cesano, Federico;
Fabbiani, Marco;
Negri, Chiara

Publication type:

Article

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.

Published in:

Molecules, 2020, v. 25, n. 24, p. 5861, doi. 10.3390/molecules25245861

By:

Weiß, Moritz;
Brehm, Martin;
Costa, Benedito José

Publication type:

Article

Novel Insights into the Thioesterolytic Activity of N-Substituted Pyridinium-4-oximes †.

Published in:

Molecules, 2020, v. 25, n. 10, p. 2385, doi. 10.3390/molecules25102385

By:

Foretić, Blaženka;
Damjanović, Vladimir;
Vianello, Robert;
Picek, Igor

Publication type:

Article

Exploring the Possibility of Excited State Keto‐Enolate Transformation of the Oxyluciferin‐Luciferase Complex with QM/MM Free Energy Simulations.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 804, doi. 10.1002/cptc.201900114

By:

Chung, Seyoung;
Choi, Sun Mi;
Rhee, Young Min

Publication type:

Article

Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01481-6

By:

Perego, Simone;
Bonati, Luigi

Publication type:

Article

Reaction lumping in metabolic networks for application with thermodynamic metabolic flux analysis.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-87643-8

By:

Seep, Lea;
Razaghi-Moghadam, Zahra;
Nikoloski, Zoran

Publication type:

Article

The identification of sulfide oxidation as a potential metabolism driving primary production on late Noachian Mars.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-67815-8

By:

Macey, M. C.;
Fox-Powell, M.;
Ramkissoon, N. K.;
Stephens, B. P.;
Barton, T.;
Schwenzer, S. P.;
Pearson, V. K.;
Cousins, C. R.;
Olsson-Francis, K.

Publication type:

Article

A method to predict fatigue crack initiation in metals using dislocation dynamics.

Published in:

Corrosion Reviews, 2017, v. 35, n. 4/5, p. 325, doi. 10.1515/corrrev-2017-0045

By:

Heinrich, Christian;
Sundararaghavan, Veera

Publication type:

Article

Investigation of the free energy profiles of amantadine and rimantadine in the AM2 binding pocket.

Published in:

European Biophysics Journal, 2016, v. 45, n. 1, p. 63, doi. 10.1007/s00249-015-1077-y

By:

Nguyen, Hung;
Nguyen, Hieu;
Le, Ly

Publication type:

Article

MODELO DE ENERGIA DE GIBBS PARA O ESPINÉLIO AL2MNO4 BASEADO NO FORMALISMO DA ENERGIA COMPOSTA.

Published in:

Tecnologia em Metalurgia, Materiais e Mineração, 2013, v. 10, n. 4, p. 311, doi. 10.4322/tmm.2013.052

By:

de Avillez, Roberto Ribeiro;
de Siqueira, Rogério Navarro Correia;
da Costa e Silva, André Luiz Vasconcellos

Publication type:

Article

Considering a Threshold Energy in Reactive Transport Modeling of Microbially Mediated Redox Reactions in an Arsenic-Affected Aquifer.

Published in:

Water (20734441), 2018, v. 10, n. 1, p. 90, doi. 10.3390/w10010090

By:

Rotiroti, Marco;
Jakobsen, Rasmus;
Fumagalli, Letizia;
Bonomi, Tullia

Publication type:

Article

Analysis of Urban Drainage Networks Using Gibbs' Model: A Case Study in Seoul, South Korea.

Published in:

2015

By:

Yongwon Seo;
Junshik Hwang;
Seong Jin Noh

Publication type:

Case Study