Works about QUANTUM chemistry

Results: 5000

Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method.
Published in:
Journal of Mathematical Chemistry, 2025, v. 63, n. 3, p. 852, doi. 10.1007/s10910-024-01694-6
By:
- Tan, Dan;
- Liu, Haiming;
- Lin, Chia-Liang;
- Simos, T. E.
Publication type:
Article
Electron correlation and relativistic effects in the excited states of radium monofluoride.
Published in:
Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-55977-w
By:
- Athanasakis-Kaklamanakis, M.;
- Wilkins, S. G.;
- Skripnikov, L. V.;
- Koszorús, Á.;
- Breier, A. A.;
- Ahmad, O.;
- Au, M.;
- Bai, S. W.;
- Belošević, I.;
- Berbalk, J.;
- Berger, R.;
- Bernerd, C.;
- Bissell, M. L.;
- Borschevsky, A.;
- Brinson, A.;
- Chrysalidis, K.;
- Cocolios, T. E.;
- de Groote, R. P.;
- Dorne, A.;
- Fajardo-Zambrano, C. M.
Publication type:
Article
Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study.
Published in:
Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 611, doi. 10.1007/s10593-025-03384-w
By:
- Mtiraou, Hasan;
- Ghabi, Ameni;
- Al-Ghulikah, Hanan;
- Habib, Mohamed A.;
- Hajji, Melek
Publication type:
Article
Reactions of 3-Arylpopynoic Acid Amides with Arenes in Trifluoromethanesulfonic Acid.
Published in:
Russian Journal of General Chemistry, 2025, v. 95, n. 1, p. 1, doi. 10.1134/S1070363225010013
By:
- Halluli, L.;
- Sokolov, V. A.;
- Byvsheva, S. V.;
- Ipatova, E. V.;
- Boyarskaya, I. A.;
- Vasilyev, A. V.
Publication type:
Article
Graph-Theory Algorithm for Prediction of Electrolyte Degradation Reactions in Lithium- and Sodium-Ion Batteries.
Published in:
Materials (1996-1944), 2025, v. 18, n. 4, p. 832, doi. 10.3390/ma18040832
By:
- Borislavov, Lyuben;
- Tadjer, Alia;
- Stoyanova, Radostina
Publication type:
Article
Theoretical Study of the Tautomeric Reactions of Dinitromethane and Its Radical Cation.
Published in:
Journal of Energetic Materials, 2009, v. 27, n. 4, p. 263, doi. 10.1080/07370650902733004
By:
- Tsyshevsky, RomanV.;
- Garifzianova, GuzelG.;
- Chachkov, DenisV.;
- Shamov, AlexanderG.;
- Khrapkovskii, GrigoriiM.
Publication type:
Article
Quantum Chemistry–Based Force Field for Simulations of Energetic Dinitro Compounds.
Published in:
Journal of Energetic Materials, 2005, v. 23, n. 4, p. 205, doi. 10.1080/07370650591006885
By:
- Davande, Hemali;
- Borodin, Oleg;
- Smith, GrantD.;
- Sewell, ThomasD.
Publication type:
Article
An interesting and efficient organic corrosion inhibitor for mild steel in acidic medium.
Published in:
Surface Engineering, 2005, v. 21, n. 3, p. 180, doi. 10.1179/174329405X49985
By:
- Kanojia, Rajni;
- Singh, Gurmeet
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
Metal‐Coupled Fluorescence Resonance Energy Transfer in Layer‐by‐Layer Assemblies for Dual Modality Fluorescence Enhancement.
Published in:
Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800115
By:
- Kim, Ki‐Se;
- Yoo, Seong Il;
- Sohn, Byeong‐Hyeok
Publication type:
Article
Effective Enzyme Coimmobilization and Synergistic Catalysis on Hierarchically Porous Inorganic/Organic Hybrid Microbeads Fabricated Via Droplet‐Based Microfluidics.
Published in:
Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800106
By:
- Cao, Xiaodong;
- Li, Wenxiu;
- Fan, Yimei;
- Dong, Hua
Publication type:
Article
Photocaged PNIPAM: A Light Tunable Thermal Responsive Polymer.
Published in:
Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800104
By:
- He, Lirong;
- Vibhagool, Soravis;
- Zhao, Hui;
- Hoven, Voravee;
- Theato, Patrick
Publication type:
Article
Topological Insight into Superabsorbent Hydrogel Network Structures: a 1H Double‐Quantum NMR Study.
Published in:
Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800100
By:
- Guo, Xiaoai;
- Theissen, Solveig;
- Claussen, Jan;
- Hildebrand, Viet;
- Kamphus, Juliane;
- Wilhelm, Manfred;
- Luy, Burkhard;
- Guthausen, Gisela
Publication type:
Article
Pyridyl‐Substituted Nitronyl Nitroxides: Comprehensive Magnetochemical and Quantum Chemical Study.
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202400873
By:
- Chernavin, Platon A.;
- Letyagin, Gleb A.;
- Tolstikov, Svyatoslav E.;
- Kolesnikov, Andrey E.;
- Romanenko, Galina V.;
- Smirnova, Kristina A.;
- Borodulina, Alexandra V.;
- Ovcharenko, Victor I.;
- Bogomyakov, Artem S.
Publication type:
Article
Striking Borane Planarization in the Thermal Rearrangement (η5‐C5H5)Fe(η3‐B5H10)→(η5‐C5H5)Fe(η5‐B5H10)
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 40, p. 1, doi. 10.1002/chem.202401536
By:
- Ferrer, Maxime;
- Alkorta, Ibon;
- Elguero, José;
- Barrios‐Llacuachaqui, Julio R.;
- Tiznado, William;
- Oliva‐Enrich, Josep M.
Publication type:
Article
Structure and Solution Behavior of Rare‐Earth‐Metal Complexes with Tripodal N‐Donor Ligands.
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 36, p. 1, doi. 10.1002/chem.202400781
By:
- Wingering, Perrine M. R.;
- Krämer, Felix;
- Dilanas, Melina E. A.;
- Ruiz‐Martínez, Cristina;
- Fernández, Ignacio;
- Breher, Frank
Publication type:
Article
Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity.
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202400966
By:
- Buchner, Magnus R.;
- Kreuzer, Lukas K.;
- Thomas‐Hargreaves, Lewis R.;
- Müller, Matthias;
- Ivlev, Sergei I.;
- Frenking, Gernot;
- Pan, Sudip
Publication type:
Article
The Role of Base in Reaction Performance of Photochemical Synthesis of Thiazoles: An Integrated Theoretical and Experimental Study.
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202304279
By:
- Xu, Jiaxin;
- Ye, Xiaoyu;
- Lv, Zongchao;
- Chen, Yi‐Hung;
- Wang, Xiang Simon
Publication type:
Article
Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 15, p. 1, doi. 10.1002/chem.202304068
By:
- Shaaban, Tamara;
- Réal, Florent;
- Maurice, Rémi;
- Vallet, Valérie
Publication type:
Article
Phosphonium‐substituted Diphosphaindenylide (PPI): Exploration of Biradical Character and Ligand Properties.
Published in:
Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302970
By:
- Coburger, Peter;
- Zuber, David;
- Schweinzer, Clara;
- Scharnhölz, Moritz
Publication type:
Article
Isolated Dimers Versus Solid‐State Dimers of N‐Heteropolycycles: Matrix‐Isolation Spectroscopy in Concert with Quantum Chemistry.
Published in:
Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302296
By:
- Germer, Stefan;
- Bauer, Marco;
- Hübner, Olaf;
- Marten, Ramona;
- Dreuw, Andreas;
- Himmel, Hans‐Jörg
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
Spontaneous Chiral Resolution of a MnIII Spin‐Crossover Complex with High Temperature 80 K Hysteresis.
Published in:
Chemistry - A European Journal, 2023, v. 29, n. 37, p. 1, doi. 10.1002/chem.202300275
By:
- Kelly, Conor T.;
- Jordan, Ross;
- Felton, Solveig;
- Müller‐Bunz, Helge;
- Morgan, Grace G.
Publication type:
Article
Cover Feature: Mechanism and Origins of Site‐Selectivity of Template‐Directed C−H Insertion of Quinolines (Chem. Eur. J. 27/2023).
Published in:
Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202301065
By:
- Fernandez, Gilberto E.;
- Maiti, Debabrata;
- Tantillo, Dean J.
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
Bringing Machine‐Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4‐Fluoro‐Threonine.
Published in:
Chemistry - A European Journal, 2023, v. 29, n. 24, p. 1, doi. 10.1002/chem.202203990
By:
- Barone, V.;
- Fusè, M.;
- Aguado, R.;
- Potenti, S.;
- León, I.;
- Alonso, E. R.;
- Mata, S.;
- Lazzari, F.;
- Mancini, G.;
- Spada, L.;
- Gualandi, A.;
- Cozzi, P. G.;
- Puzzarini, C.;
- Alonso, J. L.
Publication type:
Article
Computational Insights of Selective Intramolecular O‐atom Transfer Mediated by Bioinspired Copper Complexes.
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 66, p. 1, doi. 10.1002/chem.202202206
By:
- Gamboa‐Ramirez, Stefani;
- Faure, Bruno;
- Réglier, Marius;
- Simaan, A. Jalila;
- Orio, Maylis
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
Cover Feature: Triplet‐triplet Annihilation Dynamics of Naphthalene (Chem. Eur. J. 40/2022).
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200781
By:
- Gudem, Mahesh;
- Kowalewski, Markus
Publication type:
Article
Frontispiece: Conversion of CH4 Catalyzed by Gas Phase Ions Containing Metals.
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 33, p. 1, doi. 10.1002/chem.202200062
By:
- Yang, Yuan;
- Zhao, Yan‐Xia;
- He, Sheng‐Gui
Publication type:
Article
The Role of Radical Bridges in Polynuclear Single‐Molecule Magnets.
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 30, p. 1, doi. 10.1002/chem.202200227
By:
- Nguyen, Giang Truong;
- Ungur, Liviu
Publication type:
Article
Front Cover: Characterization of Asx Turn Types and Their Connate Relationship with β‐Turns (Chem. Eur. J. 25/2022).
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200968
By:
- D'mello, Viola C.;
- Goldsztejn, Gildas;
- Rao Mundlapati, Venkateswara;
- Brenner, Valérie;
- Gloaguen, Eric;
- Charnay‐Pouget, Florence;
- Aitken, David J.;
- Mons, Michel
Publication type:
Article
Characterization of Asx Turn Types and Their Connate Relationship with β‐Turns.
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202104328
By:
- D'mello, Viola C.;
- Goldsztejn, Gildas;
- Rao Mundlapati, Venkateswara;
- Brenner, Valérie;
- Gloaguen, Eric;
- Charnay‐Pouget, Florence;
- Aitken, David J.;
- Mons, Michel
Publication type:
Article
Front Cover: Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom (Chem. Eur. J. 24/2022).
Published in:
Chemistry - A European Journal, 2022, v. 28, n. 24, p. 1, doi. 10.1002/chem.202200965
By:
- Cuyacot, Ben Joseph R.;
- Novotný, Jan;
- Berger, Raphael J. F.;
- Komorovsky, Stanislav;
- Marek, Radek
Publication type:
Article
Allyl‐Allyl Coupling Promoted by Catalyst Systems with two Palladium Atoms – A Plethora of Potentially Pericyclic Processes.
Published in:
Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202406095
By:
- De Snoo, William;
- Kong, Wang‐Yeuk;
- Tantillo, Dean J.
Publication type:
Article
Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores.
Published in:
Angewandte Chemie, 2024, v. 136, n. 10, p. 1, doi. 10.1002/ange.202314112
By:
- Saßmannshausen, Torben;
- Kunz, Anne;
- Oberhof, Nils;
- Schneider, Friederike;
- Slavov, Chavdar;
- Dreuw, Andreas;
- Wachtveitl, Josef;
- Wegner, Hermann A.
Publication type:
Article
Diptarka Hait.
Published in:
Angewandte Chemie, 2023, v. 135, n. 52, p. 1, doi. 10.1002/ange.202315385
Publication type:
Article
Assembly of One to Four As4 Analogues, (Ge2As2)2− or (Ge3As)3−, in the Coordination Sphere of [PhM]+, [MesM]+, or M2+ (M=Zn, Cd, Hg).
Published in:
Angewandte Chemie, 2023, v. 135, n. 23, p. 1, doi. 10.1002/ange.202303037
By:
- Wei, Shangxin;
- Peerless, Benjamin;
- Guggolz, Lukas;
- Mitzinger, Stefan;
- Dehnen, Stefanie
Publication type:
Article
Automated and Efficient Generation of General Molecular Aggregate Structures.
Published in:
Angewandte Chemie, 2023, v. 135, n. 4, p. 1, doi. 10.1002/ange.202214477
By:
- Plett, Christoph;
- Grimme, Stefan
Publication type:
Article
Room‐Temperature Spin Transport in Metal Nanocluster‐Based Spin Valves.
Published in:
Angewandte Chemie, 2023, v. 135, n. 4, p. 1, doi. 10.1002/ange.202213208
By:
- Zhu, Yanfei;
- Guo, Lidan;
- Guo, Jun;
- Zhao, Luyang;
- Li, Chunyan;
- Qiu, Xueying;
- Qin, Yang;
- Gu, Xianrong;
- Sun, Xiangnan;
- Tang, Zhiyong
Publication type:
Article
Π–Π Stacking Complex Induces Three‐Component Coupling Reactions To Synthesize Functionalized Amines.
Published in:
Angewandte Chemie, 2022, v. 134, n. 49, p. 1, doi. 10.1002/ange.202212083
By:
- Zhang, Tong;
- Vanderghinste, Jaro;
- Guidetti, Andrea;
- Doorslaer, Sabine Van;
- Barcaro, Giovanni;
- Monti, Susanna;
- Das, Shoubhik
Publication type:
Article
Microhydrated 3‐Methyl‐3‐oxetanemethanol: Evolution of the Hydrogen‐Bonding Network from Chains to Cubes.
Published in:
Angewandte Chemie, 2022, v. 134, n. 49, p. 1, doi. 10.1002/ange.202210819
By:
- Sun, Wenhao;
- Schnell, Melanie
Publication type:
Article
Titelbild: Luciferase‐free Luciferin Electrochemiluminescence (Angew. Chem. 46/2022).
Published in:
Angewandte Chemie, 2022, v. 134, n. 46, p. 1, doi. 10.1002/ange.202215120
By:
- Belotti, Mattia;
- El‐Tahawy, Mohsen M. T.;
- Yu, Li‐Juan;
- Russell, Isabella C.;
- Darwish, Nadim;
- Coote, Michelle L.;
- Garavelli, Marco;
- Ciampi, Simone
Publication type:
Article
The Na⋅⋅⋅B Bond in NaBH3−: A Different Type of Bond.
Published in:
Angewandte Chemie, 2020, v. 132, n. 47, p. 21086, doi. 10.1002/ange.202010024
By:
- Foroutan‐Nejad, Cina
Publication type:
Article
Desymmetrized Vertex Design toward a Molecular Cage with Unusual Topology.
Published in:
Angewandte Chemie, 2020, v. 132, n. 47, p. 21032, doi. 10.1002/ange.202007454
By:
- Zhang, Lei;
- Jin, Yinghua;
- Tao, Guo‐Hong;
- Gong, Yu;
- Hu, Yiming;
- He, Ling;
- Zhang, Wei
Publication type:
Article
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience.
Published in:
Angewandte Chemie, 2020, v. 132, n. 33, p. 13798, doi. 10.1002/ange.201910285
By:
- Hoffmann, Roald;
- Malrieu, Jean‐Paul
Publication type:
Article
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse.
Published in:
Angewandte Chemie, 2020, v. 132, n. 32, p. 13256, doi. 10.1002/ange.201910283
By:
- Hoffmann, Roald;
- Malrieu, Jean‐Paul
Publication type:
Article
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting.
Published in:
Angewandte Chemie, 2020, v. 132, n. 31, p. 12690, doi. 10.1002/ange.201902527
By:
- Hoffmann, Roald;
- Malrieu, Jean-Paul
Publication type:
Article
From Decades to Minutes: Steps Toward the Structure of Strychnine 1910–1948 and the Application of Today's Technology.
Published in:
Angewandte Chemie, 2020, v. 132, n. 27, p. 10790, doi. 10.1002/ange.201916566
By:
- Seeman, Jeffrey I.;
- Tantillo, Dean J.
Publication type:
Article
Side‐On Bonded Beryllium Dinitrogen Complexes.
Published in:
Angewandte Chemie, 2020, v. 132, n. 26, p. 10690, doi. 10.1002/ange.202002621
By:
- Deng, Guohai;
- Pan, Sudip;
- Wang, Guanjun;
- Zhao, Lili;
- Zhou, Mingfei;
- Frenking, Gernot
Publication type:
Article