Works matching DE "BORN-Oppenheimer approximation"

Results: 128

The irreducibility of chemistry to Everettian quantum mechanics.

Published in:

Foundations of Chemistry, 2025, v. 27, n. 1, p. 133, doi. 10.1007/s10698-025-09531-7

By:

Miller, Ryan Michael

Publication type:

Article

Why molecular structure cannot be strictly reduced to quantum mechanics.

Published in:

Foundations of Chemistry, 2019, v. 21, n. 1, p. 31, doi. 10.1007/s10698-018-9310-2

By:

González, Juan Camilo Martínez;
Fortin, Sebastian;
Lombardi, Olimpia

Publication type:

Article

Matters are not so clear on the physical side.

Published in:

Foundations of Chemistry, 2010, v. 12, n. 2, p. 159, doi. 10.1007/s10698-010-9090-9

By:

Lombardi, Olimpia;
Castagnino, Mario

Publication type:

Article

On the Appearance of Time in the Classical Limit of Quantum Gravity.

Published in:

Universe (2218-1997), 2023, v. 9, n. 2, p. 85, doi. 10.3390/universe9020085

By:

Ayala Oña, Roger I.;
Kislyakova, Darya P.;
Shestakova, Tatyana P.

Publication type:

Article

Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. IV. Formal Analysis of the Deviations from Born-Oppenheimer Dynamics.

Published in:

Israel Journal of Chemistry, 2002, v. 42, n. 2/3, p. 191, doi. 10.1560/GLW2-8NVQ-4N6T-6C92

By:

Iyengar, Srinivasan S.;
Schlegel, H. Bernhard;
Voth, Gregory A.;
Millam, John M.;
Scuseria, Gustavo E.;
Frisch, Michael J.

Publication type:

Article

Adiabatic theory for high Rydberg molecules.

Published in:

Journal of the Chinese Chemical Society, 2023, v. 70, n. 3, p. 232, doi. 10.1002/jccs.202200394

By:

Chao, Sheng D.

Publication type:

Article

Breakdown of Born-Oppenheimer Approximation as a Physical Mechanism for Ultrafast Hydrogen Migrations in Strong Laser Driven Molecules.

Published in:

Journal of the Chinese Chemical Society, 2013, v. 60, n. 10, p. 1207, doi. 10.1002/jccs.201300077

By:

Mineo, Hirobumi;
Chao, Sheng D.;
Kato, Tsuyoshi;
Yamanouchi, Kaoru

Publication type:

Article

Time-dependent electron momenta from Born-Oppenheimer calculations.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90113-x

By:

Schaupp, Thomas;
Albert, Julian;
Engel, Volker

Publication type:

Article

Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S excited state of liquid HO from ab initio time-dependent density functional theory.

Published in:

European Physical Journal B: Condensed Matter, 2017, v. 90, n. 11, p. 1, doi. 10.1140/epjb/e2017-80329-7

By:

Ziaei, Vafa;
Bredow, Thomas

Publication type:

Article

Interference structures in the differential cross-sections for inelastic scattering of NO by Ar.

Published in:

Nature Chemistry, 2011, v. 3, n. 8, p. 597, doi. 10.1038/nchem.1071

By:

Eyles, C. J.;
Brouard, M.;
Yang, C.-H.;
Kłos, J.;
Aoiz, F. J.;
Gijsbertsen, A.;
Wiskerke, A. E.;
Stolte, S.

Publication type:

Article

Our choice from the recent literature.

Published in:: Nature Chemistry, 2011, v. 3, n. 4, p. 264, doi. 10.1038/nchem.1022
Publication type:: Article

Experimental probing of conical intersection dynamics in the photodissociation of thioanisole.

Published in:

Nature Chemistry, 2010, v. 2, n. 8, p. 627, doi. 10.1038/nchem.702

By:

Jeong Sik Lim;
Sang Kyu Kim

Publication type:

Article

Quantum simulation of non-Born–Oppenheimer dynamics in molecular systems by path integrals.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2024, v. 38, n. 23, p. 1, doi. 10.1142/S0217979224503132

By:

Datta, Sumita

Publication type:

Article

First-principles computational studies of the torsional potential energy surface of the sec-butyl radical.

Published in:

Canadian Journal of Chemistry, 2011, v. 89, n. 12, p. 1469, doi. 10.1139/v11-109

By:

Chen, Ya Kun;
Wang, Yan Alexander

Publication type:

Article

RKR-type inversion of the diatomic energy shifts due to breakdown of the Born–Oppenheimer approximation.

Published in:

Canadian Journal of Chemistry, 2004, v. 82, n. 6, p. 820, doi. 10.1139/V04-049

By:

Watson, James K. G.

Publication type:

Article

About the Ontology of Quantum Chemistry.

Published in:

Tópicos. Revista de Filosofía, 2020, n. 58, p. 325, doi. 10.21555/top.v0i58.1045

By:

Martínez González, Juan Camilo

Publication type:

Article

Tetraquarks in the Born-Oppenheimer approximation.

Published in:

Journal of High Energy Physics, 2025, v. 2025, n. 4, p. 1, doi. 10.1007/JHEP04(2025)004

By:

Germani, D.;
Grinstein, B.;
Polosa, A. D.

Publication type:

Article

Heavy-quark spin symmetry breaking in the Born-Oppenheimer approximation.

Published in:

Journal of High Energy Physics, 2023, v. 2023, n. 9, p. 1, doi. 10.1007/JHEP08(2023)219

By:

Bruschini, R.

Publication type:

Article

Circularly Polarized Light Probes Excited‐State Delocalization in Rectangular Ladder‐type Pentaphenyl Helices.

Published in:

Angewandte Chemie, 2023, v. 135, n. 2, p. 1, doi. 10.1002/ange.202211946

By:

Ammenhäuser, Robin;
Klein, Patrick;
Schmid, Eva;
Streicher, Sabrina;
Vogelsang, Jan;
Lehmann, Christian W.;
Lupton, John M.;
Meskers, Stefan C. J.;
Scherf, Ullrich

Publication type:

Article

Tomáš Šolomek.

Published in:: Angewandte Chemie, 2022, v. 134, n. 43, p. 1, doi. 10.1002/ange.202212641
Publication type:: Article

Mechanistic Insight into the Reaction of Organic Acids with SO3 at the Air–Water Interface.

Published in:

Angewandte Chemie, 2019, v. 131, n. 25, p. 8439, doi. 10.1002/ange.201900534

By:

Zhong, Jie;
Li, Hao;
Kumar, Manoj;
Liu, Jiarong;
Liu, Ling;
Zhang, Xiuhui;
Zeng, Xiao Cheng;
Francisco, Joseph S.

Publication type:

Article

Study of Potential Energy Surfaces towards Global Reaction Route Mapping.

Published in:

Chemical Record, 2016, v. 16, n. 5, p. 2198, doi. 10.1002/tcr.201500284

By:

Ohno, Koichi

Publication type:

Article

Cosmological Constraints on a Temporal Variation of the Proton-to-electron Mass Ratio based on the Red-shifted Lines of Extragalactic Argonium.

Published in:

Astronomy Reports, 2021, v. 65, n. 12, p. 1211, doi. 10.1134/S1063772921120076

By:

Terashkevich, V. A.;
Pazyuk, E. A.;
Stolyarov, A. V.;
Wiebe, D. S.

Publication type:

Article

The time-dependent Born-Oppenheimer approximation.

Published in:

Modélisation Mathématique et Analyse Numérique, 2007, v. 41, n. 2, p. 297, doi. 10.1051/m2an:2007023

By:

Gianluca Panati;
Herbert Spohn;
Stefan Teufel

Publication type:

Article

Floquet Nonadiabatic Dynamics in Open Quantum Systems: Overview.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70032

By:

Mosallanejad, Vahid;
Wang, Yu;
Chen, Jingqi;
Dou, Wenjie

Publication type:

Article

Structure and dynamics of electronically excited molecular systems.

Published in:: WIREs: Computational Molecular Science, 2022, v. 12, n. 3, p. 1, doi. 10.1002/wcms.1576
Publication type:: Article

Ab initio spectroscopy of D 2 H + near dissociation.

Published in:

Molecular Physics, 2006, v. 104, n. 16/17, p. 2801, doi. 10.1080/00268970600868641

By:

Barletta, Paolo;
Silva, Bruno C.;
Munro, James J.;
Tennyson, Jonathan

Publication type:

Article

Intermolecular potential energy extrapolation method for weakly bound systems: Ar 2 , Ar-H 2 and Ar-HF dimers.

Published in:

Molecular Physics, 2004, v. 102, n. 6, p. 567, doi. 10.1080/00268970410001683852

By:

Bichoutskaia, Elena;
Tulegenov, Akyl S.;
Wheatley, Richard J.

Publication type:

Article

Nuclear magnetic shielding surfaces for CH3 F, CH3 Cl, and CH3 Br.

Published in:

Molecular Physics, 1997, v. 92, n. 4, p. 773, doi. 10.1080/002689797170040

By:

Buckingham, A. D.;
Olegario, R. M.

Publication type:

Article

Explicitly correlated Gaussian functions in variational calculations: the ground state of helium dimer.

Published in:

Molecular Physics, 1997, v. 91, n. 5, p. 909, doi. 10.1080/002689797171012

By:

Komasa, Jacek;
Rychlewski, Jacek

Publication type:

Article

Ab initio molecular dynamics simulation of H5 O2+ and H7 O3+ gas phase clusters based on density functional theory.

Published in:

Molecular Physics, 1997, v. 91, n. 5, p. 963, doi. 10.1080/002689797171076

By:

Termath, Volker;
Sauer, Joachim

Publication type:

Article

Resonance free domain for a system of Schrödinger operators with energy-level crossings.

Published in:

Reviews in Mathematical Physics, 2021, v. 33, n. 3, p. N.PAG, doi. 10.1142/S0129055X21500070

By:

Higuchi, Kenta

Publication type:

Article

Born–Oppenheimer Expansion: From Muon Distribution to Dissipation in Fission.

Published in:

Physics of Atomic Nuclei, 2000, v. 63, n. 5, p. 729, doi. 10.1134/1.855699

By:

Karpeshin, F. F.

Publication type:

Article

Light–matter interaction beyond Born–Oppenheimer approximation mediated by stimulated phonon polaritons.

Published in:

Communications Physics, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42005-022-01080-1

By:

Lu, Yao;
Wu, Qiang;
Xiong, Hao;
Zhou, Xu;
Li, Zhixuan;
Qi, Jiwei;
Xu, Xitan;
Ma, Ruobin;
Fan, Jiang;
Chen, Zhigang;
Xu, Jingjun

Publication type:

Article

The Schrödinger group in molecular quantum mechanics: beyond the Born–Oppenheimer approximation.

Published in:

Molecular Physics, 2011, v. 109, n. 20, p. 2423, doi. 10.1080/00268976.2011.617319

By:

Witkowski, Andrzej

Publication type:

Article

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets.

Published in:

Molecular Physics, 2011, v. 109, n. 19, p. 2317, doi. 10.1080/00268976.2011.579580

By:

Monten, Ruben;
Hajgató, Balázs;
Deleuze, Michael S.

Publication type:

Article

Dynamics of electrons and nuclei.

Published in:

Molecular Physics, 2010, v. 108, n. 21-23, p. 3195, doi. 10.1080/00268976.2010.494630

By:

Deumens, Erik;
Ohrn, Yngve

Publication type:

Article

Studies on rotational spectra of the ground states of ZnO, ZnS, SiSe and SiTe isotopic molecules using an isotopic error compensation approach.

Published in:

Molecular Physics, 2010, v. 108, n. 11, p. 1491, doi. 10.1080/00268971003742839

By:

Shilin Hou;
Mei Long;
Ronger Zheng;
Weiguo Sun

Publication type:

Article

Quantum-chemical calculation of Born-Oppenheimer breakdown parameters to rotational constants.

Published in:

Molecular Physics, 2010, v. 108, n. 3/4, p. 269, doi. 10.1080/00268970903433507

By:

Gauss, Jurgen;
Puzzarini, Cristina

Publication type:

Article

Is the adiabatic approximation sufficient to account for the post-Born-Oppenheimer effects on molecular electric dipole moments?

Published in:

Molecular Physics, 2009, v. 107, n. 8-12, p. 1153, doi. 10.1080/00268970902780262

By:

Hobson, Sandra L.;
Valeev, Edward F.;
Császár, Attila G.;
Stanton, John F.

Publication type:

Article

Adiabatic molecular dynamics: two-body and many-body aspects.

Published in:

Molecular Physics, 2008, v. 106, n. 2-4, p. 349, doi. 10.1080/00268970701823198

By:

Band, Y. B.;
Tikhonenkov, I.;
Vardi, A.

Publication type:

Article

A MATHEMATICAL THEORY FOR VIBRATIONAL LEVELS ASSOCIATED WITH HYDROGEN BONDS II:: THE NON-SYMMETRIC CASE.

Published in:

Reviews in Mathematical Physics, 2009, v. 21, n. 2, p. 279, doi. 10.1142/S0129055X09003621

By:

HAGEDORN, GEORGE A.;
JOYE, ALAIN

Publication type:

Article

Born–Oppenheimer Approximation for the Brown–Ravenhall Equation.

Published in:

Reviews in Mathematical Physics, 2001, v. 13, n. 8, p. 921, doi. 10.1142/S0129055X01000880

By:

Sordoni, Vania

Publication type:

Article

On Gravitational Fluctuations and the Semiclassical Limit in Minisuperspace Models.

Published in:

International Journal of Modern Physics D: Gravitation, Astrophysics & Cosmology, 2000, v. 9, n. 5, p. 511, doi. 10.1142/S0218271800000517

By:

Casadio, Roberto;
Ashtekar, A.

Publication type:

Article

Molecular Eigensolution Symmetry Analysis and Fine Structure.

Published in:

International Journal of Molecular Sciences, 2013, v. 14, n. 1, p. 714, doi. 10.3390/ijms14010714

By:

Harter, William G.;
Mitchell, Justin C.

Publication type:

Article

Adiabatic expansion approximation solutions for the three-body problem.

Published in:

Applied Sciences, 2008, v. 10, p. 199

By:

Pahlavani, M. R.;
Motevalli, S. M.

Publication type:

Article

The ion H in a strong magnetic field.

Published in:

Astrophysics & Space Science, 2007, v. 308, n. 1-4, p. 499, doi. 10.1007/s10509-007-9355-5

By:

López Vieyra, Juan C.;
Turbiner, Alexander;
Guevara, Nicolais L.

Publication type:

Article

Calculation of thermal effects in the photodesorption of NO from NiO(100).

Published in:

Applied Physics A: Materials Science & Processing, 2007, v. 88, n. 3, p. 571, doi. 10.1007/s00339-007-4055-0

By:

Dittrich, S.;
Klüner, T.

Publication type:

Article

Electron–phonon induced conductance gaps in carbon nanotubes.

Published in:

Applied Physics A: Materials Science & Processing, 2007, v. 86, n. 2, p. 283, doi. 10.1007/s00339-006-3760-4

By:

Foa Torres, L. E. F.;
Roche, S.

Publication type:

Article

Reactive scattering for H+ + H2: non-Born-Oppenheimer classical investigation.

Published in:

European Physical Journal D (EPJ D), 2013, v. 67, n. 12, p. 1, doi. 10.1140/epjd/e2013-40516-4

By:

Wang, Jian-Yu;
Li, Yan-Chun;
Wang, De-Quan;
Huang, Xu-Ri;
Jaquet, Ralph

Publication type:

Article