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Chemical Physics

Authors and titles for physics.chem-ph in Mar 2018

[ total of 82 entries: 1-25 | 26-50 | 51-75 | 76-82 ]
[ showing 25 entries per page: fewer | more | all ]
[1]  arXiv:1803.00056 [pdf, ps, other]
Title: Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[2]  arXiv:1803.00668 [pdf, other]
Title: Electron Scattering in Time-Dependent Density Functional Theory
Comments: 9 pages, 6 figures
Subjects: Chemical Physics (physics.chem-ph)
[3]  arXiv:1803.01037 [pdf, other]
Title: Nuclear quantum effects enter the mainstream
Comments: Pre-review version
Journal-ref: Nature Reviews Chemistry 2, 0109 (2018)
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[4]  arXiv:1803.01067 [pdf]
Title: Improved Charge Transfer Multiplet Method to Simulate M- and L-Edge X-ray Absorption Spectra of Metal-Centered Excited States
Comments: Submitted to J Synch Rad
Subjects: Chemical Physics (physics.chem-ph)
[5]  arXiv:1803.01124 [pdf, ps, other]
Title: High accuracy water potential energy surface for the calculation of infrared spectra
Comments: 14 pages, 1 figure, 4 tables
Journal-ref: Phil. Trans. Royal Soc. London A, 376, 20170149.(2018)
Subjects: Chemical Physics (physics.chem-ph); Atmospheric and Oceanic Physics (physics.ao-ph)
[6]  arXiv:1803.01210 [pdf, ps, other]
Title: Observation of correlated excitations in bimolecular collisions
Comments: Received: 06 September 2017 Accepted: 20 December 2017 Published online: 19 February 2018, Nature Chemistry 2018
Subjects: Chemical Physics (physics.chem-ph)
[7]  arXiv:1803.01218 [pdf]
Title: Accurate Electron Affinities and Orbital Energies of Anions from a Non-Empirically Tuned Range-Separated DFT Approach
Comments: Accepted by the Journal of Chemical Theory and Computation
Journal-ref: Journal of Chemical Theory and Computation, 13, 1656 (2017)
Subjects: Chemical Physics (physics.chem-ph); Atomic and Molecular Clusters (physics.atm-clus); Atomic Physics (physics.atom-ph)
[8]  arXiv:1803.01227 [pdf]
Title: Sulfate Radical Oxidation of Aromatic Contaminants: A Detailed Assessment of Density Functional Theory and High-Level Quantum Chemical Methods
Comments: Accepted by Environmental Science: Processes & Impacts
Journal-ref: Environmental Science: Processes & Impacts, 19, 395 (2017)
Subjects: Chemical Physics (physics.chem-ph); Atomic and Molecular Clusters (physics.atm-clus)
[9]  arXiv:1803.01421 [pdf, other]
Title: XDFT: an efficient first-principles method for neutral excitations in molecules
Comments: 6 pages, 4 figures
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Atomic and Molecular Clusters (physics.atm-clus); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[10]  arXiv:1803.01556 [pdf]
Title: The inclusion of machine learning kernel ridge regression potential energy surfaces in nonadiabatic molecular dynamics simulation
Subjects: Chemical Physics (physics.chem-ph)
[11]  arXiv:1803.01994 [pdf]
Title: Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs. Dispersion
Comments: Accepted by the Journal of Chemical Theory and Computation
Subjects: Chemical Physics (physics.chem-ph); Atomic and Molecular Clusters (physics.atm-clus)
[12]  arXiv:1803.01996 [pdf]
Title: The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson-Crick Pairs
Comments: Accepted by the Journal of Chemical Theory and Computation
Journal-ref: Journal of Chemical Theory and Computation, 11, 2199 (2015)
Subjects: Chemical Physics (physics.chem-ph); Atomic and Molecular Clusters (physics.atm-clus); Biological Physics (physics.bio-ph)
[13]  arXiv:1803.02244 [pdf]
Title: Cage occupancies of methane hydrates: Results from synchrotron X-ray diffraction and Raman spectroscopy
Comments: Unpublished contribution to the 8th International Conference on Gas Hydrates (ICGH-8), Beijing, China, 28 July - 1 August 2015 (was only available to the conference participants)
Subjects: Chemical Physics (physics.chem-ph); Other Condensed Matter (cond-mat.other)
[14]  arXiv:1803.02449 [pdf, other]
Title: Coupled-cluster treatment of molecular strong-field ionization
Authors: Thomas-C. Jagau
Comments: 23 pages in preprint format including 6 figures
Subjects: Chemical Physics (physics.chem-ph)
[15]  arXiv:1803.02507 [pdf]
Title: Nonlinear Electrostatics. The Poisson-Boltzmann Equation
Comments: 70 pages, 4 figures, 3 appendices
Subjects: Chemical Physics (physics.chem-ph); Soft Condensed Matter (cond-mat.soft)
[16]  arXiv:1803.02930 [pdf]
Title: Non-radiative decay and stability of $N$-heterocyclic carbene iridium(III) complexes
Comments: 15 pages, 4 figures, 3 tables
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[17]  arXiv:1803.03123 [pdf]
Title: A theoretical interpretation of variance-based convergence criteria in perturbation-based theories
Comments: 25 pages, 6 figs
Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)
[18]  arXiv:1803.03156 [pdf, ps, other]
Title: Perturbational non-canonical theory of molecular orbitals and its applications
Subjects: Chemical Physics (physics.chem-ph)
[19]  arXiv:1803.03161 [pdf, other]
Title: Relativistic and QED effects in the fundamental vibration of T$_2$
Comments: 5 pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph); Atomic Physics (physics.atom-ph)
[20]  arXiv:1803.03398 [pdf]
Title: On the Validity of the Assumption of Local Equilibrium in Non-Equilibrium Thermodynamics
Authors: Arieh Ben-Naim
Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)
[21]  arXiv:1803.03498 [pdf, other]
Title: Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with Distributed Memory HEOM (DM-HEOM)
Comments: 28 pages, 13 figures
Subjects: Chemical Physics (physics.chem-ph)
[22]  arXiv:1803.03953 [pdf, other]
Title: Switched Wave Packets with Spectrally Truncated Chirped Pulses
Comments: 7 pages, 4 figures
Subjects: Chemical Physics (physics.chem-ph)
[23]  arXiv:1803.03959 [pdf]
Title: Variations of the Hydrogen Bonding and of the Hydrogen Bonded Network in Ethanol-Water Mixtures on Cooling
Subjects: Chemical Physics (physics.chem-ph)
[24]  arXiv:1803.04234 [pdf, other]
Title: Green functions and self-consistency: insights from the spherium model
Comments: 11 pages, 7 figures
Subjects: Chemical Physics (physics.chem-ph); Other Condensed Matter (cond-mat.other); Strongly Correlated Electrons (cond-mat.str-el); Computational Physics (physics.comp-ph)
[25]  arXiv:1803.04372 [pdf]
Title: Properties of Confined Ammonium Nitrate Ionic Liquids
Comments: 12 pages, 5 figures
Subjects: Chemical Physics (physics.chem-ph)
[ total of 82 entries: 1-25 | 26-50 | 51-75 | 76-82 ]
[ showing 25 entries per page: fewer | more | all ]

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