Works matching DE "COMPUTATIONAL chemistry"

Results: 1724

A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70033

By:

Boziki, Ariadni;
Mebenga, Frédéric Ngono;
Fernandes, Philippe;
Tkatchenko, Alexandre

Publication type:

Article

Machine Learning Transition State Geometries and Applications in Reaction Property Prediction.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70025

By:

Beaglehole, Isaac W.;
Pemberton, Miles J.;
Farrar, Elliot H. E.;
Grayson, Matthew N.

Publication type:

Article

SYNTHESIS AND MODELING OF POLYMER COMPOSITE MATERIALS: A COMPREHENSIVE REVIEW.

Published in:

Bulletin of Pure & Applied Sciences-Zoology, 2024, v. 43, p. 281

By:

Subaash, SLS Raajavinayaga;
Kirubagaran, K.;
Sundaram, Asha

Publication type:

Article

CHEMICAL INSIGHTS: QUANTUM TECHNOLOGY REDEFINES COMPUTATIONAL DRUG DEVELOPMENT.

Published in:

Indian Drugs, 2025, v. 62, n. 3, p. 7, doi. 10.53879/id.62.03.15106

By:

Arora, Mihir;
Tathed, Roshan;
Kulkarni, Preeti;
Ghante, Minal R.;
Sawant, Vasundhara N.

Publication type:

Article

Author Index Volume 24 (2025).

Published in:: Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1457, doi. 10.1142/S2737416525990017
Publication type:: Article

Regiodivergent Synthesis of α‐ and β‐Acyloxy Acrylates through Catalyst‐Driven Migrations from α‐Diazo‐β‐Acyloxy Esters.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 10, p. 1, doi. 10.1002/asia.202401745

By:

Diogo, Gabriela M.;
Moro, Pedro A. M.;
Port, Vinicius C.;
Jacobs, Amanda K.;
Caramori, Giovanni F.;
Sá, Marcus M.

Publication type:

Article

Uncovering New Hits against Lysine Demethylase (LSD1) using Dual 3D Pharmacophores and Multi-Tier Rational Screening.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 9, p. 1245, doi. 10.1142/S273741652550019X

By:

Jana, Abhisek;
Mabhai, Subhabrata;
Raja, Soumyadip;
Bose, Richik;
Das, Sudipa;
Patar, Pradip;
Barman, Koushik;
Singh, Vikrant;
Banerjee, Deb Ranjan

Publication type:

Article

Competition Between Intermolecular Interactions in the Self-Assembly of Cocrystals of Polyfluorinated Arylenediamines with Crown Ethers: Effect of the Cyano Group.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 5, p. 1014, doi. 10.1134/S0022476625050154

By:

Vaganova, T. A.;
Gatilov, Yu. V.;
Kryuchkova, N. A.;
Pishchur, D. P.;
Malykhin, E. V.

Publication type:

Article

Interpretation of the Structure–Glass Transition Temperature Relationship for Organic Homopolymers with the Use of Increment, Random Forest, and Density Functional Theory Methods.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 5, p. 1095, doi. 10.1134/S0022476625050208

By:

Ulitin, N. V.;
Shadrina, G. R.;
Anisimova, V. I.;
Rodionov, I. S.;
Baldinov, A. A.;
Lyulinskaya, Ya. L.;
Tereshchenko, K. A.;
Shiyan, D. A.

Publication type:

Article

Supramolecular Insight and Hirshfeld Surface Analysis of (S)-tert-Butyl 2-(5-fluoro-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)Pyrrolidine-1-Carboxylate in the Crystal State Stabilized by Weak C–H⋯O Interactions.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 5, p. 1007, doi. 10.1134/S0022476625050142

By:

Patel, K.;
Karmakar, S.;
Chauhan, P.;
Shah, S. K. H.;
Prabhakaran, P.

Publication type:

Article

Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-04051-y

By:

Recherache, Abdelbasset;
Benghanem, Fatiha;
Toukal, Linda;
Bounedjar, Nourelhouda;
Foudia, Malika;
Abebe, Buzuayehu;
Alam, Mir Waqas

Publication type:

Article

Editorial for the Special Issue "The Role of Dietary Bioactive Compounds in Human Health" in Molecules.

Published in:

2025

By:

Du, Bin;
Xu, Baojun

Publication type:

Editorial

Catalytic Annulation Reactions: Preface to the Special Issue.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 5, p. 467, doi. 10.3390/catal15050467

By:

Zhong, Yun-Xing;
Tan, Chang-Liang;
Zou, Liang-Hua

Publication type:

Article

Purpuramine R, a New Bromotyrosine Isolated from Pseudoceratina cf. verrucosa Collected in the Kingdom of Tonga.

Published in:

Marine Drugs, 2025, v. 23, n. 5, p. 186, doi. 10.3390/md23050186

By:

Ramirez-Garcia, Jennie L.;
Lee-Harwood, Hannah;
Ackerley, David;
Kelly, Michelle;
Matoto, S. Vailala;
Hunt, Patricia;
Singh, A. Jonathan;
Keyzers, Robert A.

Publication type:

Article

Enhancing atom mapping with multitask learning and symmetry-aware deep graph matching.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01030-3

By:

Astero, Maryam;
Rousu, Juho

Publication type:

Article

Scientific contributions making a difference.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03188-3

By:

Sancho-García, J. C.

Publication type:

Article

Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA].

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01511-4

By:

Amna Sherin, T.;
Abdul Nazar, P. V.;
Savita, Sandhya;
Shahid, Mudassar;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Simulating the dynamics of NV− formation in diamond in the presence of carbon self-interstitials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01605-6

By:

Chen, Guangzhao;
Prentice, Joseph C. A.;
Smith, Jason M.

Publication type:

Article

The Quantum Paradox in Pharmaceutical Science: Understanding Without Comprehending—A Centennial Reflection.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 10, p. 4658, doi. 10.3390/ijms26104658

By:

Niazi, Sarfaraz K.

Publication type:

Article

Lithium decoration on B3O3 monolayer for enhanced reversible hydrogen storage: a DFT study.

Published in:

Journal of Nanoparticle Research, 2025, v. 27, n. 5, p. 1, doi. 10.1007/s11051-025-06330-1

By:

Rahimi, Rezvan;
Solimannejad, Mohammad

Publication type:

Article

CO2 capture using mixed amines: experimental DFT investigation with focus on improvements in cyclic efficiency and NO interference.

Published in:

Environmental Science & Pollution Research, 2025, v. 32, n. 21, p. 12681, doi. 10.1007/s11356-025-36464-7

By:

Haris, Muhammad;
Aziz, Arif;
Sohail, Muhammad;
Sardar, Waseem

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

Improved Quantum Algorithm: A Crucial Stepping Stone in Quantum-Powered Drug Discovery.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 5, p. 3434, doi. 10.1007/s11664-024-11275-7

By:

Bikku, Thulasi;
Malligunta, Kiran Kumar;
Thota, Srinivasarao;
Surapaneni, Phani Praveen

Publication type:

Article

Hydrogen Sulfide-Based Double-Gate Single-Electron Transistor for Charge Detection and Switching Applications: Hydrogen Sulfide-Based Double-Gate Single-Electron...: P. Sinha et al.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 792, doi. 10.1007/s11664-024-11583-y

By:

Sinha, Prity;
Verma, Rekha;
Tiwari, Pramod Kumar

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

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

Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses".

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203577

By:

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

Publication type:

Article

Front Cover: Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids (Chem. Eur. J. 19/2023).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202300665

By:

de Cózar, Abel;
Arrieta, Ana;
Cossío, Fernando P.

Publication type:

Article

Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202204028

By:

de Cózar, Abel;
Arrieta, Ana;
Cossío, Fernando P.

Publication type:

Article

Cover Feature: Resolving the Chemical Formula of Nesquehonite via NMR Crystallography, DFT Computation, and Complementary Neutron Diffraction (Chem. Eur. J. 5/2023).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202300007

By:

Cui, Jinlei;
Prisk, Timothy R.;
Olmsted, David L.;
Su, Vicky;
Asta, Mark;
Hayes, Sophia E.

Publication type:

Article

Cover Feature: Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams (Chem. Eur. J. 62/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 62, p. 1, doi. 10.1002/chem.202203257

By:

Luis‐Barrera, Javier;
Rodriguez, Sandra;
Uria, Uxue;
Reyes, Efraim;
Prieto, Liher;
Carrillo, Luisa;
Pedrón, Manuel;
Tejero, Tomás;
Merino, Pedro;
Vicario, Jose L.

Publication type:

Article

Brønsted Acid versus Phase‐Transfer Catalysis in the Enantioselective Transannular Aminohalogenation of Enesultams.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 62, p. 1, doi. 10.1002/chem.202202267

By:

Luis‐Barrera, Javier;
Rodriguez, Sandra;
Uria, Uxue;
Reyes, Efraim;
Prieto, Liher;
Carrillo, Luisa;
Pedrón, Manuel;
Tejero, Tomás;
Merino, Pedro;
Vicario, Jose L.

Publication type:

Article

Quantum Bio‐Inorganic Chemistry (QBIC) Society Special Collection.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202202185

By:

Rulíšek, Lubomír;
Gruden, Maja;
Orio, Maylis;
Deeth, Robert J.

Publication type:

Article

Do Antarafacial Cycloadditions Occur? Cycloaddition of Heptafulvalene with Tetracyanoethylene.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202201418

By:

Izzotti, Anthony R.;
Gleason, James L.

Publication type:

Article

The Mechanism of Biochemical NO‐Sensing: Insights from Computational Chemistry.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202200930

By:

Rozza, Ahmed M.;
Papp, Marcell;
McFarlane, Neil R.;
Harvey, Jeremy N.;
Oláh, Julianna

Publication type:

Article

Homolytic X‐H Bond Cleavage at a Gold(III) Hydroxide: Insights into One‐Electron Events at Gold.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200599

By:

Engbers, Silène;
Leach, Isaac F.;
Havenith, Remco W. A.;
Klein, Johannes E. M. N.

Publication type:

Article

Cover Feature: Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity (Chem. Eur. J. 38/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 38, p. 1, doi. 10.1002/chem.202201762

By:

Kunz, Anne;
Oberhof, Nils;
Scherz, Frederik;
Martins, Leon;
Dreuw, Andreas;
Wegner, Hermann A.

Publication type:

Article

Excited‐State Distortions Promote the Photochemical 4π‐Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 38, p. 1, doi. 10.1002/chem.202200651

By:

Li, Jingbai;
Lopez, Steven A.

Publication type:

Article

Acyl Group Migration in Pyranosides as Studied by Experimental and Computational Methods.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 34, p. 1, doi. 10.1002/chem.202200499

By:

Lassfolk, Robert;
Pedrón, Manuel;
Tejero, Tomás;
Merino, Pedro;
Wärnå, Johan;
Leino, Reko

Publication type:

Article

High‐Pressure Reaction Profiles and Activation Volumes of 1,3‐Cyclohexadiene Dimerizations Computed by the Extreme Pressure‐Polarizable Continuum Model (XP‐PCM).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 29, p. 1, doi. 10.1002/chem.202200246

By:

Chen, Bo;
Houk, K. N.;
Cammi, Roberto

Publication type:

Article

Factors Governing the Catalytic Insertion of CO2 into Arenes – A DFT Case Study for Pd and Pt Phosphane Sulfonamido Complexes.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 23, p. 1, doi. 10.1002/chem.202104375

By:

Hölscher, Markus;
Kemper, Gregor;
Jenthra, Sangeth;
Bolm, Carsten;
Leitner, Walter

Publication type:

Article

Front Cover: Probing the Potential of Hitherto Unexplored Base‐Stabilized Borylenes in Dinitrogen Binding (Chem. Eur. J. 21/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 21, p. 1, doi. 10.1002/chem.202200832

By:

Fantuzzi, Felipe;
Moral, Rubi;
Dewhurst, Rian D.;
Braunschweig, Holger;
Phukan, Ashwini K.

Publication type:

Article

Probing the Potential of Hitherto Unexplored Base‐Stabilized Borylenes in Dinitrogen Binding.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 21, p. 1, doi. 10.1002/chem.202104123

By:

Fantuzzi, Felipe;
Moral, Rubi;
Dewhurst, Rian D.;
Braunschweig, Holger;
Phukan, Ashwini K.

Publication type:

Article