Q$^2$Chemistry: A quantum computation platform for quantum chemistry [PDF]
JUSTC, 2022, 52(12): 2, 2022 Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry.
arxiv +1 more source
Self-immolative chemistry in nanomedicine [PDF]
Chem. Eng. J. 340, 24-31 (2018), 2021 Self-Immolative Chemistry is based on the cascade of disassembling reactions triggered by the adequate stimulation and leading to the sequential release of the smaller constituent elements. This review will focus on the possibilities that this type of chemistry offers to nanomedicine research, which is an area where the stimuli responsive behavior is ...
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Post-Hartree-Fock method in Quantum Chemistry for Quantum Computer [PDF]
Eur. Phys. J. Spec. Top. 230, 1037-1051 (2021), 2020 Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices.
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Theoretical And Experimental Studies Of Collision-Induced Electronic Energy Transfer From v=0-3 Of The E(0g+) Ion-Pair State Of Br2: Collisions With He And Ar [PDF]
, 2008 Collisions of Br(2), prepared in the E(0(g)(+)) ion-pair (IP) electronic state, with He or Ar result in electronic energy transfer to the D, D(\u27), and beta IP states.
Buchachenko, A. A. +4 more
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Spin-chemistry concepts for spintronics scientists [PDF]
Beilstein J. Nanotechnol. 2017, 8, 1427-1445, 2021 Spin chemistry and spintronics developed independently and with different terminology. Until now, the interaction between the two fields has been very limited. In this review, we compile the two "languages" in an effort to enhance communication. We expect that knowledge of spin chemistry will accelerate progress in spintronics.
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Rovibrational Resonance Effects In Collision-Induced Electronic Energy Transfer: I2(E,v=0-2)+CF4 [PDF]
, 2006 Collisions of I-2 in the E(0(g)(+)) electronic state with CF4 molecules induce electronic energy transfer to the nearby D, beta, and D-\u27 ion-pair states. Simulations of dispersed fluorescence spectra reveal collision-induced electronic energy transfer
Carlisle, Benjamin Robert Booth, , \u2705 +2 more
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N-Methylmesoporphyrin IX Fluorescence As A Reporter Of Strand Orientation In Guanine Quadruplexes [PDF]
, 2014 Guanine quadruplexes (GQ) are four-stranded DNA structures formed by guanine-rich DNA sequences. The formation of GQs inhibits cancer cell growth, although the detection of GQs invivo has proven difficult, in part because of their structural diversity ...
Nicoludis, John Michael, , \u2712 +5 more
core +2 more sources
New Bistable Solutions in Molecular Cloud Chemistry: Nitrogen and Carbon Autocatalysis [PDF]
, 2023 We have investigated the chemistry of dense interstellar clouds and found new bistable solutions in the nitrogen and carbon chemistries. We identify the autocatalytic processes that are present in the pure, reduced, chemical networks and, as previously found for oxygen chemistry, that He$^+$ plays an important role. The applicability of these results
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Collision-Induced Electronic Energy Transfer From v=0 Of The E(0+g) Ion-Pair State In I2: Collisions With He And Ar [PDF]
, 2002 The electronic energy transfer pathways that occur following collisions between I-2 in the E ion-pair electronic state (v = 0, J = 55) and He and Ar atoms have been determined.
Fecko, Christopher J., , \u2798 +2 more
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Estimating numerical errors due to operator splitting in global atmospheric chemistry models: Transport and chemistry [PDF]
Journal of Computational Physics, 2015, 2015 We present upper bounds for the numerical errors introduced when using operator splitting methods to integrate transport and non-linear chemistry processes in global chemical transport models (CTM). We show that (a) operator splitting strategies that evaluate the stiff non-linear chemistry operator at the end of the time step are more accurate, and (b)
arxiv +1 more source