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Chemical Physics

Authors and titles for recent submissions

[ total of 23 entries: 1-23 ]
[ showing up to 25 entries per page: fewer | more ]

Thu, 22 Feb 2018

[1]  arXiv:1802.07603 [pdf, other]
Title: RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields
Subjects: Chemical Physics (physics.chem-ph)

Wed, 21 Feb 2018

[2]  arXiv:1802.07050 [pdf, other]
Title: Resonance dynamics of DCO ($\widetilde{X}\,{}^2A'$) simulated with the dynamically pruned discrete variable representation (DP-DVR)
Subjects: Chemical Physics (physics.chem-ph)
[3]  arXiv:1802.07225 (cross-list from physics.atm-clus) [pdf, ps, other]
Title: The logic of behavior of atoms
Comments: 9 pages, 8 table
Subjects: Atomic and Molecular Clusters (physics.atm-clus); Chemical Physics (physics.chem-ph)
[4]  arXiv:1802.06922 (cross-list from physics.comp-ph) [pdf, other]
[5]  arXiv:1802.06886 (cross-list from physics.app-ph) [pdf]
Title: Plasma-activation of tap water using DBD for agronomy applications: Identification and quantification of long lifetime chemical species and production/consumption mechanisms
Journal-ref: Water Research 133 (2018) 47-59
Subjects: Applied Physics (physics.app-ph); Chemical Physics (physics.chem-ph); Plasma Physics (physics.plasm-ph)
[6]  arXiv:1802.06876 (cross-list from cond-mat.mes-hall) [pdf, other]
Title: Spiro-Conjugated Molecular Junctions: between Jahn-Teller Distortion and Destructive Quantum Interference
Comments: Supplementary Information available on request
Subjects: Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph)

Tue, 20 Feb 2018

[7]  arXiv:1802.06738 [pdf, other]
Title: Exploration of Reduced Scaling Formulation of Equation of Motion Coupled-Cluster Singles and Doubles Based on State-Averaged Pair Natural Orbitals
Comments: 28 pages, 6 figures
Subjects: Chemical Physics (physics.chem-ph)
[8]  arXiv:1802.06689 [pdf]
Title: The Role of Solvent for Sodium Intercalation into Graphite
Comments: 15 pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[9]  arXiv:1802.06695 (cross-list from physics.comp-ph) [pdf, other]
Title: Structural diradical character
Subjects: Computational Physics (physics.comp-ph); Chemical Physics (physics.chem-ph)
[10]  arXiv:1802.06622 (cross-list from physics.atom-ph) [pdf, other]
Title: Setting the clock of photoelectron emission through molecular alignment
Subjects: Atomic Physics (physics.atom-ph); Atomic and Molecular Clusters (physics.atm-clus); Chemical Physics (physics.chem-ph)
[11]  arXiv:1802.06616 (cross-list from physics.optics) [pdf]
Title: Suppression of photo-oxidation of organic chromophores by strong coupling to plasmonic nanoantennas
Comments: 5 figures; includes Supplementary Materials
Subjects: Optics (physics.optics); Mesoscale and Nanoscale Physics (cond-mat.mes-hall); Chemical Physics (physics.chem-ph)
[12]  arXiv:1802.06540 (cross-list from physics.atom-ph) [pdf, other]
Title: Generalized perspective on chiral measurements without magnetic interactions
Subjects: Atomic Physics (physics.atom-ph); Atomic and Molecular Clusters (physics.atm-clus); Chemical Physics (physics.chem-ph); Optics (physics.optics); Quantum Physics (quant-ph)
[13]  arXiv:1802.06534 (cross-list from cond-mat.soft) [pdf, ps, other]
Title: A Simple and Effective Solution to the Constrained QM/MM Simulations
Subjects: Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[14]  arXiv:1802.06469 (cross-list from cond-mat.soft) [pdf, ps, other]
Title: Active fluids at circular boundaries: Swim pressure and anomalous droplet ripening
Comments: 15 pages, 7 figures
Subjects: Soft Condensed Matter (cond-mat.soft); Statistical Mechanics (cond-mat.stat-mech); Biological Physics (physics.bio-ph); Chemical Physics (physics.chem-ph)

Mon, 19 Feb 2018

[15]  arXiv:1802.06033 [pdf, other]
Title: Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for DFT
Subjects: Chemical Physics (physics.chem-ph)
[16]  arXiv:1802.05887 [pdf, ps, other]
Title: Analytic second-order energy derivatives in natural orbital functional theory
Journal-ref: Journal of Mathematical Chemistry (2018)
Subjects: Chemical Physics (physics.chem-ph)
[17]  arXiv:1802.05745 [pdf, ps, other]
Title: Model reduction in chemical dynamics: slow invariant manifolds, singular perturbations, thermodynamic estimates, and analysis of reaction graph
Authors: A.N. Gorban
Comments: Review submitted to Current Opinion in Chemical Engineering
Subjects: Chemical Physics (physics.chem-ph)
[18]  arXiv:1802.05723 [pdf, ps, other]
Title: Relativistic properties of a molecule: energy, linear momentum, angular momentum and boost momentum to order $1/c^2$
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[19]  arXiv:1802.05847 (cross-list from cond-mat.mtrl-sci) [pdf, other]
Title: Interplay of phase boundary anisotropy and electro-autocatalytic surface reactions on the lithium intercalation dynamics in Li$_X$FePO$_4$ platelet-like nanoparticles
Subjects: Materials Science (cond-mat.mtrl-sci); Chemical Physics (physics.chem-ph)

Fri, 16 Feb 2018

[20]  arXiv:1802.05669 [pdf, other]
Title: Minimum Energy Paths and Transition States by Curve Optimization
Comments: 17 pages, 3 figures, 3 tables
Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[21]  arXiv:1802.05298 [pdf]
Title: Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[22]  arXiv:1802.05699 (cross-list from math.NA) [pdf, ps, other]
Title: Analysis of The Coupled-Cluster Method Tailored by Tensor-Network States in Quantum Chemistry
Subjects: Numerical Analysis (math.NA); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[23]  arXiv:1802.05514 (cross-list from physics.atom-ph) [pdf, ps, other]
Title: Experimental and theoretical study of the B(2)$^2 Σ^+ \rightarrow$ X(1)$^2 Σ^+$ system in the KSr molecule
Comments: 7 figures, 3 tables
Subjects: Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph)
[ total of 23 entries: 1-23 ]
[ showing up to 25 entries per page: fewer | more ]

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