cicyt UNIZAR

Chemical Physics

Authors and titles for recent submissions

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

Fri, 23 Feb 2018

[1]  arXiv:1802.07873 [pdf]
Title: Charge Transfer Database for Bio-molecule Tight Binding Model Derived from Thousands of Proteins
Comments: 19 pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph); Soft Condensed Matter (cond-mat.soft)
[2]  arXiv:1802.07803 [pdf, other]
Title: Climbing the rotational ladder to chirality
Subjects: Chemical Physics (physics.chem-ph)
[3]  arXiv:1802.07922 (cross-list from q-bio.MN) [pdf, other]
Title: Synthesizing a Clock Signal with Reactions---Part II: Frequency Alteration Based on Gears
Authors: Chuan Zhang (1 and 2 and 3), Lulu Ge (1 and 2 and 3), Xiaohu You (2) ((1) Lab of Efficient Architectures for Digital-communication and Signal-processing (LEADS), (2) National Mobile Communications Research Laboratory, (3) Quantum Information Center, Southeast University, China)
Subjects: Molecular Networks (q-bio.MN); Chemical Physics (physics.chem-ph)
[4]  arXiv:1802.07914 (cross-list from q-bio.MN) [pdf, other]
Title: Synthesizing a Clock Signal with Reactions---Part I: Duty Cycle Implementation Based on Gears
Authors: Chuan Zhang (1 and 2 and 3), Lulu Ge (1 and 2 and 3), Xiaohu You (2) ((1) Lab of Efficient Architectures for Digital-communication and Signal-processing (LEADS), (2) National Mobile Communications Research Laboratory, (3) Quantum Information Center, Southeast University, China)
Subjects: Molecular Networks (q-bio.MN); Chemical Physics (physics.chem-ph)
[5]  arXiv:1802.04053 (cross-list from physics.atm-clus) [pdf, other]
Title: Knife edge skimming for improved separation of molecular species by the deflector
Comments: 3 pages, 2 figures
Subjects: Atomic and Molecular Clusters (physics.atm-clus); Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph)
[6]  arXiv:1802.02964 (cross-list from physics.atm-clus) [pdf, other]
Title: Photophysics of indole upon x-ray absorption
Comments: 11 pages, 6 figures
Subjects: Atomic and Molecular Clusters (physics.atm-clus); Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph)

Thu, 22 Feb 2018

[7]  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

[8]  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)
[9]  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)
[10]  arXiv:1802.06922 (cross-list from physics.comp-ph) [pdf, other]
[11]  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)
[12]  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

[13]  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)
[14]  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)
[15]  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)
[16]  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)
[17]  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)
[18]  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)
[19]  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)
[20]  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

[21]  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)
[22]  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)
[23]  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)
[24]  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)
[25]  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)
[ total of 25 entries: 1-25 ]
[ showing 25 entries per page: fewer | more ]

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