Works about QUANTUM chemistry

Results: 5000

Samuel Francis Boys.

Published in:

Resonance: Journal of Science Education, 2025, v. 30, n. 5, p. 621, doi. 10.1007/s12045-025-1792-3

By:

Deshmukh, Milind M.;
Gadre, Shridhar R.

Publication type:

Article

GPU-Accelerated Fock Matrix Computation with Efficient Reduction.

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 9, p. 4779, doi. 10.3390/app15094779

By:

Tsuji, Satoki;
Ito, Yasuaki;
Fujii, Haruto;
Yokogawa, Nobuya;
Suzuki, Kanta;
Nakano, Koji;
Parque, Victor;
Kasagi, Akihiko

Publication type:

Article

Theoretical Insights into Twist–Bend Nematic Liquid Crystals: Infrared Spectra Analysis of Naphthalene-Based Dimers.

Published in:

Materials (1996-1944), 2025, v. 18, n. 9, p. 1971, doi. 10.3390/ma18091971

By:

Loska, Barbara;
Arakawa, Yuki;
Merkel, Katarzyna

Publication type:

Article

Multidimensional coherent spectroscopy of correlated lattice systems.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01619-0

By:

Chen, Jiyu;
Werner, Philipp

Publication type:

Article

From Synthesis to Energy Storage, The Microchemistry of MXene and MBene.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 17, p. 1, doi. 10.1002/aenm.202403757

By:

Chen, Jie;
Zhang, Wei;
Chen, Ruwei;
Dai, Yuhang;
Zhang, Jichao;
Yang, Hang;
Zong, Wei;
Jiang, Zhengjing;
Zhong, Yunpeng;
Wang, Jingyi;
Zhang, Xinyu;
He, Guanjie

Publication type:

Article

煤粉富氧燃烧反应机制研究进展及展望.

Published in:

Clean Coal Technology, 2025, v. 31, n. 2, p. 80, doi. 10.13226/j.issn.1006-6772.YS24110701

By:

张海;
刘文扬;
曹俊杰;
吴坤民;
罗赛贝;
范卫东

Publication type:

Article

The Quantum Revolution: A Historical Perspective (Greenwood Guides to Great Ideas in Science).

Published in:

2009

By:

Abdi, S. Wali

Publication type:

Book Review

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

Quantum effects in the understanding of consciousness.

Published in:

Journal of Integrative Neuroscience, 2014, v. 13, n. 2, p. 229, doi. 10.1142/S0219635214400093

By:

Hameroff, Stuart R.;
Craddock, Travis J. A.;
Tuszynski, Jack A.

Publication type:

Article

WAVE PACKET MOTIONS COUPLED TO ELECTRON TRANSFER IN REACTION CENTERS OF CHLOROFLEXUS AURANTIACUS.

Published in:

Journal of Bioinformatics & Computational Biology, 2008, v. 6, n. 4, p. 643, doi. 10.1142/S0219720008003680

By:

YAKOVLEV, ANDREI G.;
SHKUROPATOVA, TATIANA A.;
VASILIEVA, LYUDMILA G.;
YA. SHKUROPATOV, ANATOLI;
SHUVALOV, VLADIMIR A.

Publication type:

Article

Improving the Stability of Trinitramide by Chemical Substitution: N(NF2)3 has Higher Stability and Excellent Propulsion Performance.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 2, p. 245, doi. 10.1002/prep.202000305

By:

Yaempongsa, Dhebbajaj;
Brinck, Ann;
Brinck, Tore

Publication type:

Article

The Electrolysis of Ammonium Dinitramide in Dimethyl Sulfoxide.

Published in:

Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 10, p. 1614, doi. 10.1002/prep.202000104

By:

Izato, Yu‐ichiro;
Matsushita, Kazuki;
Shiota, Kento;
Miyake, Atsumi

Publication type:

Article

An Algorithm for Evaluation of Potential Hazards in Research and Development of New Energetic Materials in Terms of their Detonation and Ballistic Profiles.

Published in:

Propellants, Explosives, Pyrotechnics, 2018, v. 43, n. 8, p. 818, doi. 10.1002/prep.201800030

By:

Bondarchuk, Sergey V.;
Yefimenko, Nadezhda A.

Publication type:

Article

Quantum Chemistry Derived Criteria for Impact Sensitivity.

Published in:

Propellants, Explosives, Pyrotechnics, 2014, v. 39, n. 4, p. 487, doi. 10.1002/prep.201300123

By:

Chen, Zhao ‐ Xu;
Xiao, He ‐ Ming

Publication type:

Article

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO-RS.

Published in:

Propellants, Explosives, Pyrotechnics, 2014, v. 39, n. 1, p. 79, doi. 10.1002/prep.201300071

By:

Alnemrat, Sufian;
Hooper, Joseph P.

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

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

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

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

Aufbau einer B-C-Doppelbindung in der Koordinationssphäre des Platins: ein Alkylidenborylligand, der isoelektronisch zu neutralen Aminoborylenen ist.

Published in:

Angewandte Chemie, 2014, v. 126, n. 8, p. 2273, doi. 10.1002/ange.201310557

By:

Brand, Johannes;
Braunschweig, Holger;
Hupp, Florian;
Phukan, Ashwini K.;
Radacki, Krzysztof;
Sen, Sakya S.

Publication type:

Article

Der elektronische Grundzustand von [Fe(CO)3(NO)]−: eine spektroskopische und theoretische Studie.

Published in:

Angewandte Chemie, 2014, v. 126, n. 7, p. 1820, doi. 10.1002/ange.201309767

By:

Klein, Johannes E. M. N.;
Miehlich, Burkhard;
Holzwarth, Michael S.;
Bauer, Matthias;
Milek, Magdalena;
Khusniyarov, Marat M.;
Knizia, Gerald;
Werner, Hans ‐ Joachim;
Plietker, Bernd

Publication type:

Article

Large Solvation Effect in the Optical Rotatory Dispersion of Norbornenone.

Published in:

Angewandte Chemie, 2014, v. 126, n. 5, p. 1410, doi. 10.1002/ange.201306339

By:

Lahiri, Priyanka;
Wiberg, Kenneth B.;
Vaccaro, Patrick H.;
Caricato, Marco;
Crawford, T. Daniel

Publication type:

Article

Strongly Phosphorescent Palladium(II) Complexes of Tetradentate Ligands with Mixed Oxygen, Carbon, and Nitrogen Donor Atoms: Photophysics, Photochemistry, and Applications.

Published in:

Angewandte Chemie, 2013, v. 125, n. 45, p. 11991, doi. 10.1002/ange.201305590

By:

Chow, Pui Keong;
Ma, Chensheng;
To, Wai ‐ Pong;
Tong, Glenna So Ming;
Lai, Shiu ‐ Lun;
Kui, Steven C. F.;
Kwok, Wai ‐ Ming;
Che, Chi ‐ Ming

Publication type:

Article

Homolytic Cleavage of FeS Bonds in Rubredoxin under Mechanical Stress.

Published in:

Angewandte Chemie, 2013, v. 125, n. 31, p. 8302, doi. 10.1002/ange.201303462

By:

Arantes, Guilherme M.;
Bhattacharjee, Anirban;
Field, Martin J.

Publication type:

Article

Stereoelectronic Effect of Curved Aromatic Structures: Favoring the Unexpected endo Conformation of Benzylic-Substituted Sumanene.

Published in:

Angewandte Chemie, 2013, v. 125, n. 28, p. 7455, doi. 10.1002/ange.201303134

By:

Higashibayashi, Shuhei;
Onogi, Satoru;
Srivastava, Hemant Kumar;
Sastry, G. Narahari;
Wu, Yao ‐ Ting;
Sakurai, Hidehiro

Publication type:

Article

High-Efficiency and Stable Quantum Dot Light-Emitting Diodes Enabled by a Solution-Processed Metal-Doped Nickel Oxide Hole Injection Interfacial Layer.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 42, p. n/a, doi. 10.1002/adfm.201704278

By:

Cao, Fan;
Wang, Haoran;
Shen, Piaoyang;
Li, Xiaomin;
Zheng, Yanqiong;
Shang, Yuequn;
Zhang, Jianhua;
Ning, Zhijun;
Yang, Xuyong

Publication type:

Article

Plasmonic Dual-Enhancement and Precise Color Tuning of Gold Nanorod@SiO2 Coupled Core-Shell-Shell Upconversion Nanocrystals.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 36, p. 1, doi. 10.1002/adfm.201701842

By:

Kang, Fengwen;
He, Jijun;
Sun, Tianying;
Bao, Zhi Yong;
Wang, Feng;
Lei, Dang Yuan

Publication type:

Article

On Optical Dipole Moment and Radiative Recombination Lifetime of Excitons in WSe2.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 19, p. n/a, doi. 10.1002/adfm.201601741

By:

Jin, Chenhao;
Kim, Jonghwan;
Wu, Kedi;
Chen, Bin;
Barnard, Edward S.;
Suh, Joonki;
Shi, Zhiwen;
Drapcho, Steven G.;
Wu, Junqiao;
Schuck, Peter James;
Tongay, Sefaattin;
Wang, Feng

Publication type:

Article