Works matching DE "POTENTIAL energy surfaces"

Results: 2367

Scalable training of neural network potentials for complex interfaces through data augmentation.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01651-0

By:

Yeu, In Won;
Stuke, Annika;
López-Zorrilla, Jon;
Stevenson, James M.;
Reichman, David R.;
Friesner, Richard A.;
Urban, Alexander;
Artrith, Nongnuch

Publication type:

Article

Shape Transition and Coexistence in 66 Se Studied with Phenomenological and Microscopic Models.

Published in:

Symmetry (20738994), 2025, v. 17, n. 5, p. 687, doi. 10.3390/sym17050687

By:

Buganu, Petricǎ;
Chafik, Sara;
Lahbas, Alaaeddine;
Oulne, Mustapha

Publication type:

Article

A unified handling of immiscible and miscible fluids.

Published in:

Computer Animation & Virtual Worlds, 2008, v. 19, n. 3/4, p. 455, doi. 10.1002/cav.256

By:

Jinho Park;
Younghwi Kim;
Daehyeon Wi;
Nahyup Kang;
Sung Yong Shin;
Junyong Noh

Publication type:

Article

Universal Shape of the Fluid Density Profiles Near a Solid Boundary: LJ Vapor Near Weakly Attractive and Hard Walls.

Published in:

Soft Materials, 2012, v. 10, n. 1-3, p. 106, doi. 10.1080/1539445X.2011.599702

By:

Brovchenko, Ivan;
Oleinikova, Alla

Publication type:

Article

CLAYFF FORCE FIELD VERSUS TIP3P WATER MODEL IN MOLECULAR SIMULATIONS: VALIDATION FOR MONTMORILLONITE CLAY MODEL.

Published in:

Revista Cubana de Física, 2022, v. 39, n. 2, p. 85

By:

LAM, A.;
ROJAS-LORENZO, G.

Publication type:

Article

Dinámica Eley-Rideal vs. átomos-calientes en la recombinación de nitrógeno sobre W(100).

Published in:

Revista Cubana de Física, 2010, v. 27, n. 2B, p. 244

By:

Quintas-Sánchez, E.;
Martin-Gondre, L.;
Larrégaray, P.;
Crespos, C.;
Rubayo-Soneira, J.;
Rayez, J. C.

Publication type:

Article

Hacia una superficie de energía potencial global para el SO3(³A); estudio cuasiclásico de la reacción S(³P)+O3(¹A1).

Published in:

Revista Cubana de Física, 2009, v. 26, n. 2B, p. 267

By:

Orozco-González, Y.;
Ballester, M. Y.;
Jorge-Lazo, F.

Publication type:

Article

Estudio teórico de la reacción multicanal HS( v′, j′=1 ) +O2 ( v″=0, j″ =1 ) →productos.

Published in:

Revista Cubana de Física, 2007, v. 24, n. 2, p. 127

By:

Guerrero, Y. O.;
Garrido, J. D.;
Ballester, M. Y.

Publication type:

Article

Alternating Stereospecificity upon Central‐Atom Change: Dynamics of the F−+PH2Cl SN2 Reaction Compared to its C‐ and N‐Centered Analogues.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202302113

By:

Giricz, Anett;
Czakó, Gábor;
Papp, Dóra

Publication type:

Article

Unimolecular Reactivity of [Cu(R)(CF3)3]− Complexes (R=Organyl): Stepwise versus Concerted Mechanism in Copper‐Mediated Trifluoromethylation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202300725

By:

Zimmer, Bastian;
Auth, Thomas;
Koszinowski, Konrad

Publication type:

Article

Thermally Activated vs. Photochemical Hydrogen Evolution Reactions–A Tale of Three Metals.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202203590

By:

Ončák, Milan;
Siu, Chi‐Kit;
van der Linde, Christian;
Kit Tang, Wai;
Beyer, Martin K.

Publication type:

Article

Widening the Landscape of Small Molecule Activation with Gold‐Aluminyl Complexes: A Systematic Study of E−H (E=O, N) Bonds, SO2 and N2O Activation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203584

By:

Sorbelli, Diego;
Belpassi, Leonardo;
Belanzoni, Paola

Publication type:

Article

The Prominence of Facilitator π‐Holes: The Classic N←N Pnictogen Bonding in Nitrobenzene‐Ammonia Dimer with its Structural Elucidation and Experimental Characterization at Low Temperatures.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 20, p. 1, doi. 10.1002/chem.202203976

By:

Chandra, Swaroop;
Mahapatra, Nandalal;
Ramanathan, N.;
Sundararajan, K.

Publication type:

Article

Photochemistry Driven by Excited‐State Aromaticity Gain or Antiaromaticity Relief.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202203748

By:

Yan, Jiajie;
Slanina, Tomáš;
Bergman, Joakim;
Ottosson, Henrik

Publication type:

Article

Mechanoresponsive Metal‐Organic Cage‐Crosslinked Polymer Hydrogels.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 18, p. 1, doi. 10.1002/chem.202300079

By:

Küng, Robin;
Germann, Anne;
Krüsmann, Marcel;
Niggemann, Louisa P.;
Meisner, Jan;
Karg, Matthias;
Göstl, Robert;
Schmidt, Bernd M.

Publication type:

Article

Front Cover: Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform (Chem. Eur. J. 57/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202203015

By:

Green, James A.;
Gómez, Sandra;
Worth, Graham;
Santoro, Fabrizio;
Improta, Roberto

Publication type:

Article

Opening of the Diamondoid Cage upon Ionization Probed by Infrared Spectra of the Amantadine Cation Solvated by Ar, N2, and H2O.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 44, p. 1, doi. 10.1002/chem.202200577

By:

George, Martin Andreas Robert;
Dopfer, Otto

Publication type:

Article

Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 27, p. 1, doi. 10.1002/chem.202200318

By:

Schnegotzki, Romina;
Koopman, Jeroen;
Grimme, Stefan;
Süssmuth, Roderich D.

Publication type:

Article

Planar Hypercoordinate Carbons in Alkali Metal Decorated CE32− and CE22− Dianions.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 67, p. 16701, doi. 10.1002/chem.202102864

By:

Leyva‐Parra, Luis;
Diego, Luz;
Inostroza, Diego;
Yañez, Osvaldo;
Pumachagua‐Huertas, Rodolfo;
Barroso, Jorge;
Vásquez‐Espinal, Alejandro;
Merino, Gabriel;
Tiznado, William

Publication type:

Article

Non‐Covalent Interactions in the Biphenyl Crystal: Is the Planar Conformer a Transition State?

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 46, p. 11912, doi. 10.1002/chem.202101490

By:

Landeros‐Rivera, Bruno;
Jancik, Vojtech;
Moreno‐Esparza, Rafael;
Martínez Otero, Diego;
Hernández‐Trujillo, Jesús

Publication type:

Article

Re‐entrant Photoinduced Morphological Transformation and Temperature‐Dependent Kinetic Products of a Rectangular Amphiphilic Diarylethene Assembly.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 43, p. 11158, doi. 10.1002/chem.202101127

By:

Kotani, Yasunobu;
Yasuda, Haruka;
Higashiguchi, Kenji;
Matsuda, Kenji

Publication type:

Article

Cover Feature: Phosphetes via Transition Metal Free Ring Closure – Taking the Proper Turn at a Thermodynamic Crossing (Chem. Eur. J. 38/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 38, p. 9718, doi. 10.1002/chem.202102029

By:

Roesler, Fabian;
Kovács, Máté;
Bruhn, Clemens;
Kelemen, Zsolt;
Pietschnig, Rudolf

Publication type:

Article

Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 29, p. 7930, doi. 10.1002/chem.202100416

By:

Bilić, Luka;
Barić, Danijela;
Sandala, Gregory M.;
Smith, David Mathew;
Kovačević, Borislav

Publication type:

Article

Characterization of the Simplest Thiolimine: The Higher Energy Tautomer of Thioformamide.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 22, p. 6732, doi. 10.1002/chem.202005188

By:

Bernhardt, Bastian;
Dressler, Friedemann;
Eckhardt, André K.;
Becker, Jonathan;
Schreiner, Peter R.

Publication type:

Article

Sulfur Tetrahydride and Allied Superhydride Clusters: When Resonance Takes Precedence.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 22, p. 6748, doi. 10.1002/chem.202005420

By:

Weinhold, Frank

Publication type:

Article

Mechanistic Investigation on Chemiluminescent Formaldehyde Probes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 18, p. 5712, doi. 10.1002/chem.202004556

By:

Pi, Shuangqi;
Li, Quansong;
Yue, Ling;
Liu, Ya‐Jun

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

Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid‐Type Amphoteric Centers: A Computational Study.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 4, p. 1402, doi. 10.1002/chem.202004298

By:

Zhang, Yuwei;
Zhang, Caiyun;
Mo, Yirong;
Cao, Zexing

Publication type:

Article

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 67, p. 15538, doi. 10.1002/chem.202003831

By:

Vermeeren, Pascal;
Hansen, Thomas;
Jansen, Paul;
Swart, Marcel;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Green‐Light Activation of Push–Pull Ruthenium(II) Complexes.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 30, p. 6820, doi. 10.1002/chem.202000871

By:

Moll, Johannnes;
Wang, Cui;
Päpcke, Ayla;
Förster, Christoph;
Resch‐Genger, Ute;
Lochbrunner, Stefan;
Heinze, Katja

Publication type:

Article

Experimental and Computational Studies on Regiodivergent Chiral Phosphoric Acid Catalyzed Cycloisomerization of Mupirocin Methyl Ester.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 20, p. 4583, doi. 10.1002/chem.201905222

By:

Wang, Sibin;
Arguelles, Alonso J.;
Tay, Jia‐Hui;
Hotta, Miyuki;
Zimmerman, Paul M.;
Nagorny, Pavel

Publication type:

Article

Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 14, p. 3080, doi. 10.1002/chem.201904314

By:

Ricciarelli, Damiano;
Belpassi, Leonardo;
Harvey, Jeremy N.;
Belanzoni, Paola

Publication type:

Article

Front Cover: The Route from the Folded to the Amyloid State: Exploring the Potential Energy Surface of a Drug‐Like Miniprotein (Chem. Eur. J. 9/2020).

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 9, p. 1888, doi. 10.1002/chem.201905180

By:

Taricska, Nóra;
Horváth, Dániel;
Menyhárd, Dóra K.;
Ákontz‐Kiss, Hanna;
Noji, Masahiro;
So, Masatomo;
Goto, Yuji;
Fujiwara, Toshimichi;
Perczel, András

Publication type:

Article

The Route from the Folded to the Amyloid State: Exploring the Potential Energy Surface of a Drug‐Like Miniprotein.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 9, p. 1893, doi. 10.1002/chem.201905181

By:

Taricska, Nóra;
Horváth, Dániel;
Menyhárd, Dóra K.;
Ákontz‐Kiss, Hanna;
Noji, Masahiro;
So, Masatomo;
Goto, Yuji;
Fujiwara, Toshimichi;
Perczel, András

Publication type:

Article

The Route from the Folded to the Amyloid State: Exploring the Potential Energy Surface of a Drug‐Like Miniprotein.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 9, p. 1968, doi. 10.1002/chem.201903826

By:

Taricska, Nóra;
Horváth, Dániel;
Menyhárd, Dóra K.;
Ákontz‐Kiss, Hanna;
Noji, Masahiro;
So, Masatomo;
Goto, Yuji;
Fujiwara, Toshimichi;
Perczel, András

Publication type:

Article

Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 5, p. 1091, doi. 10.1002/chem.201904306

By:

Wang, Zhijia;
Ivanov, Mikhail;
Gao, Yuting;
Bussotti, Laura;
Foggi, Paolo;
Zhang, Huimin;
Russo, Nino;
Dick, Bernhard;
Zhao, Jianzhang;
Di Donato, Mariangela;
Mazzone, Gloria;
Luo, Liang;
Fedin, Matvey

Publication type:

Article

Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 2, p. 362, doi. 10.1002/chem.201904012

By:

Rybkin, Vladimir V.

Publication type:

Article

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15525, doi. 10.1002/chem.201902462

By:

Semmeq, Abderrahmane;
Monari, Antonio;
Badawi, Michael;
Ouaskit, Said

Publication type:

Article

The Electronic Spectrum of the Fulvenallenyl Radical.

Published in:

Angewandte Chemie, 2016, v. 128, n. 1, p. 236, doi. 10.1002/anie.201508961

By:

Chakraborty, Arghya;
Fulara, Jan;
Maier, John P.

Publication type:

Article

Barrierless Single-Electron-Induced cis- trans Isomerization.

Published in:

Angewandte Chemie, 2015, v. 127, n. 36, p. 10616, doi. 10.1002/ange.201502963

By:

Klaiman, Shachar;
Cederbaum, Lorenz S.

Publication type:

Article

Required theoretical and experimental physical characteristics of tris[4-(diethylamino)phenyl] amine organic material.

Published in:

Journal of Materials Science: Materials in Electronics, 2018, v. 29, n. 18, p. 16111, doi. 10.1007/s10854-018-9700-1

By:

Tanış, Emine;
Babur Sas, Emine;
Gündüz, Bayram;
Kurt, Mustafa

Publication type:

Article

Quasicontinuum Models of Dynamic Phase Transitions.

Published in:

Continuum Mechanics & Thermodynamics, 2006, v. 18, n. 1/2, p. 1, doi. 10.1007/s00161-006-0018-5

By:

Truskinovsky, Lev;
Vainchtein, Anna

Publication type:

Article

Approximate analytical determination of vibrodiagnostic parameters of the presence of a crack in an elastic body under superharmonic resonance.

Published in:

Strength of Materials, 2010, v. 42, n. 4, p. 363, doi. 10.1007/s11223-010-9225-1

By:

Matveev, V. V.;
Boginich, O. E.

Publication type:

Article

The Laws of the Matter Distribution in a Colored Free-Falling Drop in a Transparent Target Fluid (Review).

Published in:

Fluid Dynamics, 2024, v. 59, n. 6, p. 1693, doi. 10.1134/S0015462824604315

By:

Chashechkin, Yu. D.

Publication type:

Article

Adsorption of Oxygen and Nitrogen Atoms on the SiO2 Surface: Molecular Dynamics Calculation Based on the Quantum-Mechanical Potential.

Published in:

Fluid Dynamics, 2024, v. 59, n. 4, p. 924, doi. 10.1134/S0015462824602675

By:

Kroupnov, A. A.;
Pogosbekian, M. Ju.

Publication type:

Article

Stability Investigation of Multibody Spacecraft.

Published in:

ZAMM -- Journal of Applied Mathematics & Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 1999, v. 79, n. 3, p. 161, doi. 10.1002/(SICI)1521-4001(199903)79:3<161::AID-ZAMM161>3.0.CO;2-A

By:

Shen, Q.;
Tabarrok, B.

Publication type:

Article

MEPSA: minimum energy pathway analysis for energy landscapes.

Published in:

Bioinformatics, 2015, v. 31, n. 23, p. 3853, doi. 10.1093/bioinformatics/btv453

By:

Marcos-Alcalde, Iñigo;
Setoain, Javier;
Mendieta-Moreno, Jesús I.;
Mendieta, Jesús;
Gómez-Puertas, Paulino

Publication type:

Article

An Intuitive Derivation of Beam Models of Arbitrary Order.

Published in:

Applied Mechanics, 2023, v. 4, n. 1, p. 109, doi. 10.3390/applmech4010008

By:

Honickman, Hart

Publication type:

Article

CHEMICAL APPLICATIONS OF HYBRIDIZED LIGHT-MATTER STATES (A REVIEW).

Published in:

Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2023, n. 4, p. 3, doi. 10.32434/0321-4095-2023-149-4-3-16

By:

Avramenko, Aleksandr G.

Publication type:

Article

THEORETICAL STUDY OF THERMAL CURTIUS REARRANGEMENT MECHANISM FOR SOME ARYL- AS WELL AS HETARYLACYL AZIDES WITH PREDICTION OF THE FOLLOWING CYCLOTRIMERIZATION PROGRESS.

Published in:

Journal of Chemistry & Technologies, 2024, v. 32, n. 4, p. 895, doi. 10.15421/jchemtech.v32i4.310213

By:

Tokar, Andrey V.;
Chigvintseva, Olga P.

Publication type:

Article