Works matching DE "COMPUTATIONAL chemistry"

Results: 1697

Relocating Conjugated 2P Valence Electrons in Carbon Host to Stabilize I+ for Novel Zn‐I2 Battery.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 19, p. 1, doi. 10.1002/aenm.202404845

By:

Zhang, Peng‐Fang;
Ma, Meng‐Meng;
Wu, Xu;
Chu, Wen‐Wen;
Xu, Shu‐Ling;
Su, Hai‐Xia;
Du, Fang‐Hui;
Liu, Ling‐Yang;
Kong, Xiang‐Jin;
Li, Heng‐Xiang;
Ding, Lei;
Wang, Zhao‐Yang;
Li, Zong‐Ge;
Zhou, Yao;
Zhang, Shao‐Jian;
Wang, Yao;
Zhen, Chun‐hua;
Li, Jun‐Tao

Publication type:

Article

Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 2, p. 2067, doi. 10.1007/s12013-024-01618-w

By:

Akash, Shopnil;
Sultana, Sharifa;
Islam, Mirza Nafeul;
Or Rashid, Md. Harun;
Oduselu, Gbolahan Oladipupo;
Kaouche, Farah Chafika;
Sindi, Emad Rashad;
de Farias Morais, Gabriel Christian;
Al-Dies, Al-Anood M.;
Oliveira, Jonas Ivan Nobre

Publication type:

Article

Structure-Based Discovery of Phytocompounds from Azadirachta indica as Potential Inhibitors of Thioredoxin Glutathione Reductase in Schistosoma mansoni.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 2, p. 1677, doi. 10.1007/s12013-024-01577-2

By:

Onile, Olugbenga Samson;
Raji, Omotara;
Omoboyede, Victor;
Fadahunsi, Adeyinka Ignatius;
Onile, Tolulope Adelonpe;
Momoh, Abdul Onoruoiza;
Olukunle, Samuel;
Nour, Hassan;
Chtita, Samir

Publication type:

Article

Nonlinear optical properties of chalcone derivatives using hybrid experimental and density functional theory methods.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 5, p. 1, doi. 10.1007/s00339-025-08448-4

By:

Mohamad Daud, Nur Aisyah;
Wong, Qin Ai;
Ooi, Bi Sheng;
Hassan, A.;
Quah, Ching Kheng;
Win, Yip-Foo;
Patil, Parutagouda Shankaragouda

Publication type:

Article

First principles calculations of electronic, vibrational, and thermodynamic properties of 3,6-dinitro-1,2,4,5-tetrazine biguanide.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06356-1

By:

Dou, Xiao-Zong

Publication type:

Article

Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06355-2

By:

Ullah, Najeeb;
Karim, Amir;
Iqbal, Muhammad;
Malekshah, Rahime Eshaghi;
Ali, Saqib;
Haribabu, Jebiti;
Hsu, Sodio C. N.

Publication type:

Article

Crystallographic and Computational Studies of Semisynthesized 4-Allyl-2-Methoxyphenyl-4-Nitrobenzenesulfonate.

Published in:

Journal of Chemical Crystallography, 2025, v. 55, n. 2, p. 127, doi. 10.1007/s10870-025-01045-6

By:

Ouaddi, Ayoub;
Khedraoui, Meriem;
Es-Sounni, Bouchra;
Chtita, Samir;
Daran, Jean-Claude;
Benharref, Ahmed;
Berraho, Moha;
El Ammari, Lahcen;
Fdil, Rabiaa;
Bakhouch, Mohamed

Publication type:

Article

Synthesis, X-ray Structure, DFT, Hirshfeld Surface, QTAIM/RDG and Molecular Docking Analysis of 3-methyl-4-nitro-1,1-biphenyl (3-MNB).

Published in:

Journal of Chemical Crystallography, 2025, v. 55, n. 2, p. 115, doi. 10.1007/s10870-025-01043-8

By:

Kumari, Neha;
Singh, Daljeet;
Yadav, Archana Akaram;
Sankpal, Sandeep Ashok;
Murugavel, Saminathan;
Lakshmanan, Duraiswamy;
Kant, Rajni

Publication type:

Article

Ring-chain Tautomerism Trends in 3-(4'-alkyl-2'-oxobut-4'-yl)-4-hydroxycoumarins: Substituent Steric Bulk Controls Solution Composition and Equilibrium Thermodynamics of Alkyl Warfarin Analogs; Structural and Computational Analysis.

Published in:

Journal of Chemical Crystallography, 2025, v. 55, n. 2, p. 97, doi. 10.1007/s10870-025-01040-x

By:

Osborne, Daniel A.;
Deridal, Jonathan O.;
Winarta, Jennifer;
Batek, Margaret G.;
Sentinella, Sharalyn;
Valente, Edward J.

Publication type:

Article

Copper‐promoted reductive Claisen rearrangement of allyloxyanthraquinones in the presence of 1,10‐phenanthroline in ionic liquid: Antibacterial and antioxidant properties of products, and DFT‐D mechanistic studies.

Published in:

Journal of the Chinese Chemical Society, 2025, v. 72, n. 5, p. 538, doi. 10.1002/jccs.70008

By:

Taherkhorsand, Hasti;
Aghapour, Ghasem;
Zamani, Mehdi

Publication type:

Article

DESIGN, MOLECULAR MODELING, SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION OF NEW NSAIDS DERIVATIVES WITH POSSIBLE COX-2 SELECTIVITY.

Published in:

Obstetrics & Gynaecology Forum, 2024, v. 34, n. 3, p. 1869

By:

okab, Noor Majid;
Shaheed, Dhurgam Qasim

Publication type:

Article

Influence of Enzymatic Acylation on the Stability and Antioxidant Properties of Cyanidin-3- O -Glucoside in Both Aqueous and Lipid Systems.

Published in:

Molecules, 2025, v. 30, n. 9, p. 2015, doi. 10.3390/molecules30092015

By:

Ye, Ziwei;
Liu, Mingyun;
Lyu, Jingmei;
Rong, Han;
Gan, Lujing

Publication type:

Article

A Comparative Study of Graphynes for Sensing of Gasses (SO2 & Acetylene) Using DFT Calculations and MD Simulations.

Published in:

Indian Journal of Microbiology, 2025, v. 65, n. 1, p. 359, doi. 10.1007/s12088-024-01289-4

By:

Singh, Madhur Babu;
Narang, Garima;
Singh, Prashant

Publication type:

Article

Cartesian atomic moment machine learning interatomic potentials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01623-4

By:

Wen, Mingjian;
Huang, Wei-Fan;
Dai, Jin;
Adhikari, Santosh

Publication type:

Article

Structural and Electronic Properties on the Adsorption of Harmful Gases on Pure and Lanthanum (La)-Doped Graphene: A DFT Investigation.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 6, p. 4693, doi. 10.1007/s11664-025-11880-0

By:

Mekaoui, Yahya;
Ouhrir, Jaouad;
El idrissi, Mohammed;
Abbassi, Abderrahman;
Taj, Souad;
Manaut, Bouzid

Publication type:

Article

Unveiling Protein-Ligand Interactions: Regression Methods for Binding Affinity Prediction.

Published in:

International Journal on Engineering Applications, 2024, v. 12, n. 6, p. 508, doi. 10.15866/irea.v12i6.25407

By:

Gök, Murat;
Cengiz, Emine;
Mijwil, Maad M.

Publication type:

Article

Weak Interactions and its Topological Characteristics in (R)-3-Quinuclidinol Crystals: a Quantum Crystallography Approach.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 4, p. 669, doi. 10.1134/S0022476625040031

By:

Khainovsky, M. A.;
Sharaya, S. S.;
Bogdanov, N. E.

Publication type:

Article

Density and coefficient of thermal expansion of diethylene glycol methyl ether + dimethyl sulphoxide mixed solutions and their intermolecular forces from spectra and computational chemistry.

Published in:

Physics & Chemistry of Liquids, 2025, v. 63, n. 3, p. 436, doi. 10.1080/00319104.2024.2429062

By:

Guo, Huifang;
Zhang, Qiaomin;
Xie, Xiaohong

Publication type:

Article

Simulation of gas adsorption on single-walled carbon nanotubes.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-99988-5

By:

Bahmanzadgan, Fatemeh;
Ghaemi, Ahad;
Qasemnazhand, Mohammad;
Molaee, Milad

Publication type:

Article

Transferable machine learning model for multi-target nanoscale simulations in hydrogen-carbon system from crystal to amorphous.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01629-y

By:

Chen, Weiqi;
Xu, Zhiyue;
Wang, Kang;
Gao, Lei;
Song, Aisheng;
Ma, Tianbao

Publication type:

Article

Direct Solvent‐Free Amide Bond Formation Catalyzed by Anatase‐TiO2 Surface: Insight from Modeling.

Published in:

Small Structures, 2025, v. 6, n. 5, p. 1, doi. 10.1002/sstr.202400346

By:

Fois, Ettore;
Tabacchi, Gloria

Publication type:

Article

A review of metal-organic framework protective coatings for light metals.

Published in:

Surface Engineering, 2022, v. 38, n. 10-12, p. 807, doi. 10.1080/02670844.2022.2161230

By:

Chen, Yonghua;
Wu, Liang;
Atrens, Andrej;
Pan, Fusheng

Publication type:

Article

Compound property enhancement by virtual compound synthesis.

Published in:

Journal of Bioinformatics & Computational Biology, 2018, v. 16, n. 3, p. N.PAG, doi. 10.1142/S0219720018400164

By:

Arai, Naoki;
Yoshikawa, Shunsuke;
Yasuo, Nobuaki;
Yoshino, Ryunosuke;
Sekijima, Masakazu

Publication type:

Article

Synthesis and In Silico Study of Silver Nanoparticles Composite with Novel Schiff Base.

Published in:

Macromolecular Symposia, 2025, v. 414, n. 1, p. 1, doi. 10.1002/masy.202400234

By:

Alheety, Nuaman F.;
Yassin, Hanan Altaif;
Karakosh, Ahmed J.;
Aldahham, Bilal J. M.;
Ali, Samer H.;
Ahmed, Khalid Dfeek;
Dylan, Bilal A.;
Nuaman, Huda A.;
Alheety, Mustafa A.

Publication type:

Article

Comparison of Different Dynamic Monte Carlo Methods for the Simulation of Olefin Polymerization.

Published in:

Macromolecular Symposia, 2016, v. 360, n. 1, p. 160, doi. 10.1002/masy.201500111

By:

Brandão, Amanda L. T.;
Soares, Joao B. P.;
Pinto, Jose C.;
Alberton, Andre L.

Publication type:

Article

Fouling in the High Pressure LDPE Process: Experimental and Computational Investigation Approach.

Published in:

Macromolecular Symposia, 2016, v. 360, n. 1, p. 78, doi. 10.1002/masy.201500112

By:

Fries, Sebastian;
Castañeda‐Zúñiga, Diego Mauricio;
Duchateau, Jan;
Neuteboom, Peter;
Porras, Carolina Toloza;
Busch, Markus

Publication type:

Article

Heat of Formation of Triazole‐Based Salts: Prediction and Experimental Validation.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 1, p. 124, doi. 10.1002/prep.202000187

By:

Glorian, Julien;
Han, Kyung‐Tae;
Braun, Silke;
Baschung, Barbara

Publication type:

Article

Photoinitiation Mechanism and Ability of Thioxanthone‐Based Versatile Visible Photoinitiators.

Published in:

Macromolecular Chemistry & Physics, 2022, v. 223, n. 23, p. 1, doi. 10.1002/macp.202200242

By:

Wu, Qingqing;
Guo, Jingdong;
Song, Kunpeng;
Xu, Shansheng;
Li, Fushao;
Deng, Mingsen

Publication type:

Article

Understanding the Nitrogen Reduction Reaction Mechanism on CuFeO2 Photocathodes.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 19, p. 1, doi. 10.1002/chem.202500058

By:

Beßner, Julian;
Jacob, Timo

Publication type:

Article

What Factors Determine the Brevione B Desaturation Mechanism in the Nonheme Iron Dioxygenase BrvJ?

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 16, p. 1, doi. 10.1002/chem.202404250

By:

Cao, Jingyu;
Lu, Jingyuan;
Cao, Yuanxin;
de Visser, Sam P.

Publication type:

Article

Fisetin as a Blueprint for Senotherapeutic Agents – Elucidating Geroprotective and Senolytic Properties with Molecular Modeling.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 16, p. 1, doi. 10.1002/chem.202403755

By:

Spiegel, Maciej

Publication type:

Article

Migration of para‐Nitrophenyl Groups in Methyl Pyranosides: Configuration and Conformation Determine the Kinetics.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202403117

By:

Friedrich, Leon M.;
Lütjohann, Clemens;
Hartke, Bernd;
Lindhorst, Thisbe K.

Publication type:

Article

Machine Learning Interatomic Potentials for Heterogeneous Catalysis.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401148

By:

Tang, Deqi;
Ketkaew, Rangsiman;
Luber, Sandra

Publication type:

Article

Unraveling the Source of Self‐Induced Diastereomeric Anisochronism in Chiral Dipeptides.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 59, p. 1, doi. 10.1002/chem.202402637

By:

Spiaggia, Fabio;
Aiello, Federica;
Sementa, Luca;
Campagne, Jean‐Marc;
Marcia de Figueiredo, Renata;
Uccello Barretta, Gloria;
Balzano, Federica

Publication type:

Article

Prediction of Covalent Metal‐Metal Bonding in Cp−M−M'‐Nacnac Complexes of Group 2 and 12 Metals (Be, Mg, Ca, Zn, Cd, Hg).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202402118

By:

Gosch, Matthew A.;
Wilson, David J. D.

Publication type:

Article

The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401835

By:

Lizondo‐Aranda, Paloma;
Gustavsson, Thomas;
Martínez‐Fernández, Lara;
Improta, Roberto;
Lhiaubet‐Vallet, Virginie

Publication type:

Article

Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space?

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401282

By:

Grèbol‐Tomàs, Joan;
Matito, Eduard;
Salvador, Pedro

Publication type:

Article

Antiaromaticity of Cycloheptatrienyl Anions: Structure, Acidity, and Magnetic Properties.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401041

By:

Salikov, Rinat F.;
Belyy, Alexander Y.;
Ilyushchenko, Matvey K.;
Platonov, Dmitry N.;
Sokolova, Alena D.;
Tomilov, Yury V.

Publication type:

Article

In Dublin's Fair City...

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 40, p. 1, doi. 10.1002/chem.202402249

By:

Ross, Haymo

Publication type:

Article

A Voyage into Chemical Bonds and Aromaticity.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 31, p. 1, doi. 10.1002/chem.202401206

By:

Stasyuk, A. J.;
Poater, Jordi;
Ottosson, Henrik

Publication type:

Article

Scaffold‐Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst‐Controlled Assembly of a Pharmaceutically Relevant Atropisomer.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202401109

By:

Tampellini, Nicolò;
Mercado, Brandon Q.;
Miller, Scott J.

Publication type:

Article

NBN‐ and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202400320

By:

Scholz, Alexander S.;
Massoth, Julian G.;
Stoess, Lennart;
Bolte, Michael;
Braun, Markus;
Lerner, Hans‐Wolfram;
Mewes, Jan‐M.;
Wagner, Matthias;
Froitzheim, Thomas

Publication type:

Article

Cover Feature: Easy to Use DFT Approach for Computational pKa Determination of Carboxylic Acids (Chem. Eur. J. 1/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202303915

By:

Pezzola, Silvia;
Venanzi, Mariano;
Galloni, Pierluca;
Conte, Valeria;
Sabuzi, Federica

Publication type:

Article

Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202301957

By:

Casetti, Nicholas;
Alfonso‐Ramos, Javier E.;
Coley, Connor W.;
Stuyver, Thijs

Publication type:

Article

Reconsidering the Structures of C2Al4− and C2Al5−.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301338

By:

Zhang, Chao‐Jiang;
Ortíz‐Chi, Filiberto;
Xu, Xi‐Ling;
Xu, Hong‐Guang;
Merino, Gabriel;
Zheng, Wei‐Jun

Publication type:

Article

Front Cover: Supramolecular Chirogenesis in a Sterically Hindered Porphyrin: A Critical Theoretical Analysis (Chem. Eur. J. 49/2023).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202302274

By:

Osadchuk, Irina;
Luts, Hanna‐Eliisa;
Norvaiša, Karolis;
Borovkov, Victor;
Senge, Mathias O.

Publication type:

Article

Mechanism of Acyl Group Migration in Carbohydrates.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 43, p. 1, doi. 10.1002/chem.202301489

By:

Lassfolk, Robert;
Leino, Reko

Publication type:

Article

The Role of Anionic Ligands on Photoreactivity in Mo(VI) Dioxo Complexes of the Form MoO2X2(NN).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300486

By:

Fosshat, Saeed;
Fronczek, Frank R.;
Chambers, Matthew B.

Publication type:

Article

Mechanism and Origins of Site‐Selectivity of Template‐Directed C−H Insertion of Quinolines.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300124

By:

Fernandez, Gilberto E.;
Maiti, Debabrata;
Tantillo, Dean J.

Publication type:

Article

Front Cover: Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses" (Chem. Eur. J. 21/2023).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202300716

By:

Garcia, Marianne Rica;
Iribarren, Iñigo;
Rozas, Isabel;
Trujillo, Cristina

Publication type:

Article