Works in Molecular Physics, 2018, Vol 116, Issue 19/20

Results: 35

Preface.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2407, doi. 10.1080/00268976.2018.1494502

By:

Gross, Hardy;
Kosloff, Ronnie;
Kouri, Don;
Neuhauser, Danny

Publication type:

Article

Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2474, doi. 10.1080/00268976.2018.1478136

By:

Polyak, Iakov;
Jenkins, Andrew J.;
Vacher, Morgane;
Bouduban, Marine E. F.;
Bearpark, Michael J.;
Robb, Michael A.

Publication type:

Article

Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2497, doi. 10.1080/00268976.2018.1489084

By:

Manna, Debashree;
Blumberger, Jochen;
Martin, Jan M. L.;
Kronik, Leeor

Publication type:

Article

Non-adiabatic coupling in the ozone molecule.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2660, doi. 10.1080/00268976.2018.1473650

By:

Alijah, Alexander;
Lapierre, David;
Tyuterev, Vladimir

Publication type:

Article

Controlling observables in normal, hybrid and Josephson junctions.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2449, doi. 10.1080/00268976.2018.1503746

By:

Pototzky, K. J.;
Zacarias, A.;
Gross, E. K. U.

Publication type:

Article

Corrigendum.

Published in:: 2018
Publication type:: Correction Notice

A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2571, doi. 10.1080/00268976.2018.1501112

By:

Sen, Saumik;
Schapiro, Igor

Publication type:

Article

Acknowledgements.

Published in:: Molecular Physics, 2018, v. 116, n. 19/20, p. 2433, doi. 10.1080/00268976.2018.1494880
Publication type:: Article

Curriculum vitae.

Published in:: Molecular Physics, 2018, v. 116, n. 19/20, p. 2427, doi. 10.1080/00268976.2018.1494879
Publication type:: Article

List of young colleagues of Michael Baer.

Published in:: Molecular Physics, 2018, v. 116, n. 19/20, p. 2426, doi. 10.1080/00268976.2018.1494877
Publication type:: Article

My life.

Published in:

2018

By:

Baer, Michael

Publication type:

Biography

Corrigendum.

Published in:: 2018
Publication type:: Correction Notice

Microscopic and hydrodynamic impact energy transfer from nanoplasma electrons to ions in exploding clusters.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2461, doi. 10.1080/00268976.2018.1478135

By:

Last, Isidore;
Jortner, Joshua

Publication type:

Article

On the impossibility of localised states for molecular rotors with cyclic potentials.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2538, doi. 10.1080/00268976.2018.1473651

By:

Grohmann, Thomas;
Manz, Jörn

Publication type:

Article

First-principles spectra of Au nanoparticles: from quantum to classical absorption.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2506, doi. 10.1080/00268976.2018.1471235

By:

Hernandez, Samuel;
Xia, Yantao;
Vlček, Vojtěch;
Boutelle, Robert;
Baer, Roi;
Rabani, Eran;
Neuhauser, Daniel

Publication type:

Article

1,3,5-Tris-(4-(iso-propyl)-phenylsulfamoylmethyl)benzene as a potential Am(III) extractant: experimental and theoretical study of Sm(III) complexation and extraction and theoretical correlation with Am(III).

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2719, doi. 10.1080/00268976.2018.1471228

By:

Morozov, Alexander N.;
Govor, Evgen V.;
Anagnostopoulos, Vasileios A.;
Kavallieratos, Konstantinos;
Mebel, Alexander M.

Publication type:

Article

Molecular theory of the genetic code.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2622, doi. 10.1080/00268976.2018.1471227

By:

Brändas, Erkki J.

Publication type:

Article

Coupled supersymmetry and ladder structures beyond the harmonic oscillator.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2599, doi. 10.1080/00268976.2018.1473655

By:

Williams, Cameron L.;
Pandya, Nikhil N.;
Bodmann, Bernhard G.;
Kouri, Donald J.

Publication type:

Article

Functional loop dynamics of the S-component of ECF transporter FolT.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2613, doi. 10.1080/00268976.2018.1467052

By:

Qiu, Linqiong;
Shen, Cong;
Song, Jianing;
Zhang, Yingkai;
Zhang, John Z. H.

Publication type:

Article

Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2512, doi. 10.1080/00268976.2018.1464675

By:

Hirshberg, Barak;
Gerber, R. Benny;
Krylov, Anna I.

Publication type:

Article

On the accuracy of retinal protonated Schiff base models.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2583, doi. 10.1080/00268976.2018.1457807

By:

Park, Jae Woo;
Shiozaki, Toru

Publication type:

Article

Topological effects in low-lying electronic states of linear N2H2+ and HBNH+ associated with onset of bending.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2642, doi. 10.1080/00268976.2018.1459917

By:

Das, Anita;
Mondal, Rintu;
Mukhopadhyay, Debasis

Publication type:

Article

Heat capacity of endohedral fullerenes Rg@C60 (Rg = He, Ne, Ar and Kr).

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2728, doi. 10.1080/00268976.2018.1463468

By:

Koner, Arghadip;
Kumar, Chandan;
Sathyamurthy, Narayanasami

Publication type:

Article

Propagation of nonstationary electronic and nuclear states: attosecond dynamics in LiF.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2524, doi. 10.1080/00268976.2018.1451932

By:

Komarova, Ksenia G.;
Remacle, F.;
Levine, R. D.

Publication type:

Article

The fluid dynamics of spin.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2698, doi. 10.1080/00268976.2018.1457808

By:

Yahalom, Asher

Publication type:

Article

Non-radiative deactivation of cytosine derivatives at elevated temperature.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2591, doi. 10.1080/00268976.2018.1457806

By:

Welborn, Valerie Vaissier;
Van Voorhis, Troy

Publication type:

Article

Unravelling open-system quantum dynamics of non-interacting Fermions.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2490, doi. 10.1080/00268976.2018.1456685

By:

Ruan, Zhu;
Baer, Roi

Publication type:

Article

Topological study of nonadiabatic effects in Π electronic states of tetra-atomic molecules.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2671, doi. 10.1080/00268976.2018.1445876

By:

Mitić, Marko;
Milovanović, Milan;
Ranković, Radomir;
Jerosimić, Stanka;
Perić, Miljenko

Publication type:

Article

Topological study of the H3++ molecular system: H3++ as a cornerstone for building molecules during the Big Bang.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2435, doi. 10.1080/00268976.2018.1442940

By:

Mukherjee, Bijit;
Mukhopadhyay, Debasis;
Adhikari, Satrajit;
Baer, Michael

Publication type:

Article

Rotational ‘cooling’ and ‘heating’ of OH+(3Σ−) by collisions with He: quantum dynamics revealing propensity rules under ion trap conditions † .

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2686, doi. 10.1080/00268976.2018.1442597

By:

González-Sánchez, L.;
Wester, R.;
Gianturco, F.A.

Publication type:

Article

Residue-specific free energy analysis in ligand bindings to JAK2.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2633, doi. 10.1080/00268976.2018.1442596

By:

Zhou, Yifan;
Liu, Xiao;
Zhang, Youzhi;
Peng, Long;
Zhang, John Z. H.

Publication type:

Article

Geometric phase of light-induced conical intersections: adiabatic time-dependent approach.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2652, doi. 10.1080/00268976.2018.1431410

By:

Halász, Gábor J.;
Badankó, Péter;
Vibók, Ágnes

Publication type:

Article

High-level ab initio predictions for the ionisation energy, bond dissociation energies and heats of formation of zirconium oxide and its cation (ZrO/ZrO+).

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2709, doi. 10.1080/00268976.2018.1434906

By:

Lam, Chow-Shing;
Lau, Kai-Chung;
Ng, Cheuk-Yiu

Publication type:

Article

Adiabatic and nonadiabatic dynamics in classical mechanics for coupled fast and slow modes: sudden transition caused by the fast mode against the slaving principle.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2556, doi. 10.1080/00268976.2018.1430389

By:

Takatsuka, Kazuo

Publication type:

Article

Spectroscopic determination of Floquet quasi-energies.

Published in:

Molecular Physics, 2018, v. 116, n. 19/20, p. 2533, doi. 10.1080/00268976.2017.1390617

By:

Englman, R.

Publication type:

Article

Works in Molecular Physics, 2018, Vol 116, Issue 19/20

Preface.

Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine.

Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals.

Non-adiabatic coupling in the ozone molecule.

Controlling observables in normal, hybrid and Josephson junctions.

Corrigendum.

A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model.

Acknowledgements.

Curriculum vitae.

List of young colleagues of Michael Baer.

My life.

Corrigendum.

Microscopic and hydrodynamic impact energy transfer from nanoplasma electrons to ions in exploding clusters.

On the impossibility of localised states for molecular rotors with cyclic potentials.

First-principles spectra of Au nanoparticles: from quantum to classical absorption.

1,3,5-Tris-(4-(iso-propyl)-phenylsulfamoylmethyl)benzene as a potential Am(III) extractant: experimental and theoretical study of Sm(III) complexation and extraction and theoretical correlation with Am(III).

Molecular theory of the genetic code.

Coupled supersymmetry and ladder structures beyond the harmonic oscillator.

Functional loop dynamics of the S-component of ECF transporter FolT.

Autocorrelation of electronic wave-functions: a new approach for describing the evolution of electronic structure in the course of dynamics.

On the accuracy of retinal protonated Schiff base models.

Topological effects in low-lying electronic states of linear N<sub>2</sub>H<sub>2</sub><sup>+</sup> and HBNH<sup>+</sup> associated with onset of bending.

Heat capacity of endohedral fullerenes Rg@C<sub>60</sub> (Rg = He, Ne, Ar and Kr).

Propagation of nonstationary electronic and nuclear states: attosecond dynamics in LiF.

The fluid dynamics of spin.

Non-radiative deactivation of cytosine derivatives at elevated temperature.

Unravelling open-system quantum dynamics of non-interacting Fermions.

Topological study of nonadiabatic effects in Π electronic states of tetra-atomic molecules.

Topological study of the H<sub>3</sub><sup>++</sup> molecular system: H<sub>3</sub><sup>++</sup> as a cornerstone for building molecules during the Big Bang.

Rotational ‘cooling’ and ‘heating’ of OH<sup>+</sup>(<sup>3</sup>Σ<sup>−</sup>) by collisions with He: quantum dynamics revealing propensity rules under ion trap conditions<sup> † </sup>.

Residue-specific free energy analysis in ligand bindings to JAK2.

Geometric phase of light-induced conical intersections: adiabatic time-dependent approach.

High-level ab initio predictions for the ionisation energy, bond dissociation energies and heats of formation of zirconium oxide and its cation (ZrO/ZrO<sup>+</sup>).

Adiabatic and nonadiabatic dynamics in classical mechanics for coupled fast and slow modes: sudden transition caused by the fast mode against the slaving principle.

Spectroscopic determination of Floquet quasi-energies.