Works matching DE "POTENTIAL energy surfaces"

Results: 2363

Bridging electron and nuclear motions in chemical reactions through electrostatic forces from reactive orbitals.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01556-5

By:

Tsuneda, Takao;
Taketsugu, Tetsuya

Publication type:

Article

Production of Ultracold XOH (X = Ca, Sr, Ba) Molecules by Direct Laser Cooling: A Theoretical Study Based on Accurate Ab Initio Calculations.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1950, doi. 10.3390/molecules30091950

By:

Wei, Jingbo;
Li, Peng;
Wu, Jizhou;
Li, Yuqing;
Liu, Wenliang;
Fu, Yongming;
Ma, Jie

Publication type:

Article

Ab initio mechanisms and design principles for photodesorption from TiO2.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01612-7

By:

Altman, Aaron R.;
da Jornada, Felipe H.

Publication type:

Article

GUIDING PROBABILISTIC SEARCH OF THE PROTEIN CONFORMATIONAL SPACE WITH STRUCTURAL PROFILES.

Published in:

Journal of Bioinformatics & Computational Biology, 2012, v. 10, n. 3, p. 1242005-1, doi. 10.1142/S021972001242005X

By:

OLSON, BRIAN;
MOLLOY, KEVIN;
HENDI, S. FARID;
SHEHU, AMARDA

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

Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202100376

By:

Liu, Zhiyu;
Chung, Peter W.

Publication type:

Article

Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 11, p. 1679, doi. 10.1002/prep.202100168

By:

Zhao, Jian‐Shuo;
Huang, Zhi‐Yong;
Jin, Guo‐Feng;
Gao, Min‐Na;
Zhu, Hui‐Xin

Publication type:

Article

Quantum‐Classical Simulations Reveal the Photoisomerization Mechanism of a Prototypical First‐Generation Molecular Motor.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 7, p. 1, doi. 10.1002/chem.202403768

By:

Accomasso, Davide;
Jankowska, Joanna

Publication type:

Article

Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information‐Theoretic Approach as Quantitative Probes of Chemical Reactions.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202401295

By:

Wang, Bin;
Liu, Shubin;
Lei, Ming;
De Proft, Frank

Publication type:

Article

Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from Potential Analysis and Valence‐Bond Computations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 53, p. 1, doi. 10.1002/chem.202402008

By:

Peng, Xinru;
Li, Jiayao;
Fan, Yakun;
Wang, Xubin;
Yin, Shiwei;
Wang, Changwei;
Mo, Yirong

Publication type:

Article

The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401835

By:

Lizondo‐Aranda, Paloma;
Gustavsson, Thomas;
Martínez‐Fernández, Lara;
Improta, Roberto;
Lhiaubet‐Vallet, Virginie

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

Intramolecular charge transfer and the function of vibronic excitons in photosynthetic light harvesting.

Published in:

Photosynthesis Research, 2024, v. 162, n. 2, p. 139, doi. 10.1007/s11120-024-01095-5

By:

Beck, Warren F.

Publication type:

Article

The role of the local environment on the structural heterogeneity of carotenoid β-ionone rings.

Published in:

Photosynthesis Research, 2023, v. 156, n. 1, p. 3, doi. 10.1007/s11120-022-00955-2

By:

Pishchalnikov, Roman Y.;
Yaroshevich, Igor A.;
Zlenko, Dmitry V.;
Tsoraev, Georgy V.;
Osipov, Evgenii M.;
Lazarenko, Vladimir A.;
Parshina, Evgenia Yu.;
Chesalin, Denis D.;
Sluchanko, Nikolai N.;
Maksimov, Eugene G.

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

MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose (For part I, see Ref. 1).

Published in:

Biopolymers, 2003, v. 70, n. 2, p. 227, doi. 10.1002/bip.10468

By:

Carlos A. Stortz;
Alberto S. Cerezo

Publication type:

Article

A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03146-5

By:

Yuvarani, S.;
Abiram, A.;
Praveena, G.

Publication type:

Article

Something that matters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 11, p. 1, doi. 10.1007/s00214-024-03156-3

By:

Sancho-García, J. C.

Publication type:

Article

Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03106-z

By:

Kakarlamudi, Akhil Chakravarthy;
Nag, Probal;
Vennapusa, Sivaranjana Reddy

Publication type:

Article

Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03104-1

By:

Dash, Manas Ranjan;
Muthiah, Balaganesh;
Mishra, Subhashree Subhadarsini

Publication type:

Article

Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03100-5

By:

Jelemenska, Ingrid;
Zalibera, Michal;
Rapta, Peter;
Dobrov, Anatoly A.;
Arion, Vladimir B.;
Bucinsky, Lukas

Publication type:

Article

Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03080-y

By:

Soleymani, Mousa;
Dashti Khavidaki, Hossein

Publication type:

Article

The lowest singlet states of hexatriene revisited.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03064-y

By:

Guareschi, Riccardo;
Angeli, Celestino

Publication type:

Article

A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03063-z

By:

Issler, Kevin;
Mitric, Roland;
Petersen, Jens

Publication type:

Article

On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03060-2

By:

Della Libera, Andrea;
Di Teodoro, Maristella;
Pelucchi, Matteo;
Cavallotti, Carlo

Publication type:

Article

A theoretical study for spin-dependent hydrogen abstraction by non-heme FeIVO complexes based on DFT potential energy surfaces.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03059-9

By:

Park, Sumin;
Mai, Binh Khanh;
Kim, Yongho

Publication type:

Article

Theoretical study of intermolecular interaction energy for F2⋯F2 complex.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03027-3

By:

Albernaz, Alessandra F.;
Barreto, Patricia R. P.;
Correa, Eberth

Publication type:

Article

Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 5, p. 1, doi. 10.1007/s00214-023-02993-y

By:

Conte, Riccardo;
Aieta, Chiara;
Botti, Giacomo;
Cazzaniga, Marco;
Gandolfi, Michele;
Lanzi, Cecilia;
Mandelli, Giacomo;
Moscato, Davide;
Ceotto, Michele

Publication type:

Article

First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02974-1

By:

Bhargav Kumar, Y.;
Kumar, Nandan;
Narahari Sastry, G.

Publication type:

Article

First-principle investigation of structures and energy properties of (Pt3Cu)n, n = 10–11 nanoclusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02963-4

By:

Galindo-Uribe, Carlos D.;
Calaminici, Patrizia;
Solorza-Feria, Omar

Publication type:

Article

A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02959-0

By:

Bofill, Josep Maria;
Quapp, Wolfgang;
Albareda, Guillem;
Moreira, Ibério de P. R.;
Ribas-Ariño, Jordi;
Severi, Marco

Publication type:

Article

Vibrational Spectrum of '3-iodo-2-propynenitrile (IC3N)' from accurate CCSD(T)-F12b/MP2-F12 potential energy surface.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02923-4

By:

Pouchan, Claude;
Dargelos, Alain;
Karamanis, Panaghiotis

Publication type:

Article

A theoretical study on aza-Michael additions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02921-6

By:

Cador, Aël;
Hoffmann, Guillaume;
Tognetti, Vincent;
Joubert, Laurent

Publication type:

Article

A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02914-5

By:

Zhu, Fangfang;
Peng, Yang;
Zhu, Hua

Publication type:

Article

Calculation of the intermolecular potential energy surfaces of HeH3+ by means of ab initio methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 9, p. 1, doi. 10.1007/s00214-022-02905-6

By:

Janipour, Habib;
Noorbala, Mohammad R.;
Namazian, Mansoor

Publication type:

Article

Theoretical study of the radical–radical reactions between HOCH2OO and OH.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 8, p. 1, doi. 10.1007/s00214-022-02900-x

By:

Si, Hongyan;
Xiang, Tiancheng

Publication type:

Article

A theoretical study of β-hydroxybutenyl with O2 on the HOC4H6OO· potential energy surface.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02842-w

By:

Li, Yi-Wei;
Yang, Mo;
Wang, Jing-Bo;
Tan, Ning-Xin;
Li, Xiang-Yuan

Publication type:

Article

Kinetic insights into ethynyl radical with isobutane and neopentane.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02833-x

By:

Dash, Manas Ranjan;
Muthiah, Balaganesh;
Mishra, Subhashree Subhadarsini;
Annaraj, Balakumaran;
Lin, King-Chuen

Publication type:

Article

Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02812-2

By:

Sahrane, M.;
Marakchi, K.;
Ghailane, R.

Publication type:

Article

Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02775-4

By:

Mercero, Jose M.;
Ugalde, Jesus M.;
Piris, Mario

Publication type:

Article

Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02773-6

By:

Laurens, Gaétan;
Rabary, Malalatiana;
Lam, Julien;
Peláez, Daniel;
Allouche, Abdul-Rahman

Publication type:

Article