Works matching DE "COMPUTATIONAL chemistry"

Results: 1708

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

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

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

Corrigendum: Chemoselectivity of Tertiary Azides in Strain‐Promoted Alkyne–Azide Cycloadditions.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 19, p. 1, doi. 10.1002/chem.202200414

By:

Svatunek, Dennis;
Houszka, Nicole;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias;
Mikula, Hannes

Publication type:

Article

A Combined Spectroscopic and Theoretical Study on a Ruthenium Complex Featuring a π‐Extended dppz Ligand for Light‐Driven Accumulation of Multiple Reducing Equivalents.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 18, p. 1, doi. 10.1002/chem.202103882

By:

Müller, Carolin;
Schwab, Alexander;
Randell, Nicholas M.;
Kupfer, Stephan;
Dietzek‐Ivanšić, Benjamin;
Chavarot‐Kerlidou, Murielle

Publication type:

Article

Acenaphtho[1,2‐d][1,2,3]triazole and Its Kuratowski Complex: A π‐Extended Tecton for Supramolecular and Coordinative Self‐Assembly.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 4, p. 1, doi. 10.1002/chem.202103480

By:

Knippen, Katharina;
Matuszczyk, Daniel;
Kraft, Maryana;
Bredenkötter, Björn;
Eickerling, Georg;
Lis, Tadeusz;
Volkmer, Dirk;
Stępień, Marcin

Publication type:

Article

Cover Feature: Insights into Proton Dynamics in a Photofunctional Salt‐Cocrystal Continuum: Single‐Crystal X‐ray, Neutron Diffraction, and Hirshfeld Atom Refinement (Chem. Eur. J. 71/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 71, p. 17724, doi. 10.1002/chem.202104327

By:

Yano, Yoshio;
Ono, Toshikazu;
Ohhara, Takashi;
Hisaeda, Yoshio

Publication type:

Article

Investigation of Bis(Perfluoro‐tert‐Butoxy) Halogenates(I/III).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 70, p. 17676, doi. 10.1002/chem.202103325

By:

Pröhm, Patrick;
Berg, Willi R.;
Rupf, Susanne M.;
Voßnacker, Patrick;
Riedel, Sebastian

Publication type:

Article

Mechanistic Aspects of the Palladium‐Catalyzed Suzuki‐Miyaura Cross‐Coupling Reaction.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 54, p. 13481, doi. 10.1002/chem.202101880

By:

D'Alterio, Massimo C.;
Casals‐Cruañas, Èric;
Tzouras, Nikolaos V.;
Talarico, Giovanni;
Nolan, Steven P.;
Poater, Albert

Publication type:

Article

Magnesium Deintercalation From the Spinel‐Type MgMn2‐yFeyO4 (0.4≤y≤2.0) by Acid‐Treatment and Electrochemistry.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 49, p. 12599, doi. 10.1002/chem.202101700

By:

Medina, Alejandro;
Rodríguez, Ana I.;
Pérez‐Vicente, Carlos;
Alcántara, Ricardo

Publication type:

Article

Rethinking Borole Cycloaddition Reactivity.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 43, p. 11226, doi. 10.1002/chem.202101290

By:

Lindl, Felix;
Guo, Xueying;
Krummenacher, Ivo;
Rauch, Florian;
Rempel, Anna;
Paprocki, Valerie;
Dellermann, Theresa;
Stennett, Tom E.;
Lamprecht, Anna;
Brückner, Tobias;
Radacki, Krzysztof;
Bélanger‐Chabot, Guillaume;
Marder, Todd B.;
Lin, Zhenyang;
Braunschweig, Holger

Publication type:

Article

Cover Feature: Experimental and Computational Models for Side Chain Discrimination in Peptide–Protein Interactions (Chem. Eur. J. 42/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 42, p. 10778, doi. 10.1002/chem.202101596

By:

Lidskog, Anna;
Dawaigher, Sami;
Solano Arribas, Carlos;
Ryberg, Anna;
Jensen, Jacob;
Bergquist, Karl Erik;
Sundin, Anders;
Norrby, Per‐Ola;
Wärnmark, Kenneth

Publication type:

Article

Cover Feature: Activation of a Copper Biscarbene Mechano‐Catalyst Using Single‐Molecule Force Spectroscopy Supported by Quantum Chemical Calculations (Chem. Eur. J. 34/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 34, p. 8602, doi. 10.1002/chem.202101683

By:

Sammon, Matthew S.;
Biewend, Michel;
Michael, Philipp;
Schirra, Simone;
Ončák, Milan;
Binder, Wolfgang H.;
Beyer, Martin K.

Publication type:

Article

Activation of a Copper Biscarbene Mechano‐Catalyst Using Single‐Molecule Force Spectroscopy Supported by Quantum Chemical Calculations.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 34, p. 8723, doi. 10.1002/chem.202100555

By:

Sammon, Matthew S.;
Biewend, Michel;
Michael, Philipp;
Schirra, Simone;
Ončák, Milan;
Binder, Wolfgang H.;
Beyer, Martin K.

Publication type:

Article

Not‐So‐Innocent Anions Determine the Mechanism of Cationic Alkylators.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 10, p. 3440, doi. 10.1002/chem.202004208

By:

Taimoory, S. Maryamdokht;
Cataldo, Vincenzo Alessandro;
Schäfer, Andreas;
Trant, John F.;
Guterman, Ryan

Publication type:

Article

Computational and Experimental Study of Turbo‐Organomagnesium Amide Reagents: Cubane Aggregates as Reactive Intermediates in Pummerer Coupling.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 8, p. 2767, doi. 10.1002/chem.202004164

By:

Planas, Ferran;
Kohlhepp, Stefanie V.;
Huang, Genping;
Mendoza, Abraham;
Himo, Fahmi

Publication type:

Article

Computational Mapping of Dirhodium(II) Catalysts.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 7, p. 2402, doi. 10.1002/chem.202003801

By:

Green, Adam I.;
Tinworth, Christopher P.;
Warriner, Stuart;
Nelson, Adam;
Fey, Natalie

Publication type:

Article

Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in Photochemistry.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 6, p. 2212, doi. 10.1002/chem.202003672

By:

Becker, Yvonne;
Roth, Sina;
Scheurer, Maximilian;
Jakob, Andreas;
Gacek, Daniel A.;
Walla, Peter J.;
Dreuw, Andreas;
Wachtveitl, Josef;
Heckel, Alexander

Publication type:

Article

Cover Feature: Simple Synthesis of a Heterocyclophane Exhibiting Anti‐c‐Met Activity by Acting as a Hatch Blocking Access to the Active Site (Chem. Eur. J. 5/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 5, p. 1479, doi. 10.1002/chem.202004973

By:

Takimoto, Tatsuya;
Sasaki, Hideaki;
Tsue, Hirohito;
Takahashi, Hiroki;
MacKerell, Alexander D.;
Nakamura, Ayumi;
Nakano, Katsuya;
Okazaki, Eori;
Betsuyaku, Tatsuki;
Tachibana, Ryosuke;
Hioki, Kazuhito;
Yoluk, Ozge;
Jo, Sunhwan

Publication type:

Article