date timestamp[s] | title stringlengths 6 286 | authors stringlengths 5 4.88k | abstract stringlengths 24 3.38k | journal stringlengths 0 267 | doi stringlengths 12 64 ⌀ |
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2014-12-12T00:00:00 | Contribution of resonance tunneling of molecule to physical observables | P. M. Krassovitskiy, F. M. Pen'kov | Probabilities of resonant tunneling through a potential barrier are compared
for a rigid molecule and an excited molecule. It is shown that the resonance
spectrum is mainly governed by the transmission resonance spectrum of the rigid
molecule. Analytical expressions for the probability for the tunneling of the
rigid mo... | Journal of Physics B: Atomic, Molecular and Optical Physics,
Volume 47, Number 22, 28 November 2014, pp. 225210-225214(5) | 10.1088/0953-4075/47/22/225210 |
2018-03-20T00:00:00 | Classical and quantum rotation numbers of asymmetric top molecules | K. Hamraoui, L. Van Damme, P. Mardesic, D. Sugny | We study the classical and quantum rotation numbers of the free rotation of
asymmetric top molecules. We show numerically that the quantum rotation number
converges to its classical analog in the semi-classical limit. Different
asymmetric molecules such as the water molecule are taken as illustrative
example. A simple ... | Physical Review A 97, 032118 (2018) | 10.1103/PhysRevA.97.032118 |
2020-04-17T00:00:00 | Continuous Representation of Molecules Using Graph Variational Autoencoder | Mohammadamin Tavakoli, Pierre Baldi | In order to continuously represent molecules, we propose a generative model
in the form of a VAE which is operating on the 2D-graph structure of molecules.
A side predictor is employed to prune the latent space and help the decoder in
generating meaningful adjacency tensor of molecules. Other than the potential
applica... | null | |
2020-07-07T00:00:00 | Photodissociation of long-range Rydberg molecules | Michael Peper, Johannes Deiglmayr | We present photodissociation of ultracold long-range Rydberg molecules as a
tool to characterize their electronic properties. We photoassociate K2 37P
molecules with highly entangled electronic and nuclear spins of the two bound
atoms and quantify the entanglement by projection of the molecular state onto
non-interacti... | Phys. Rev. A 102, 062819 (2020) | 10.1103/PhysRevA.102.062819 |
2020-07-16T00:00:00 | Fragmentation of molecules by virtual photons from remote neighbors | Lorenz S. Cederbaum | It is shown that a molecule can dissociate by the energy transferred from a
remote neighbor. This neighbor can be an excited neutral or ionic atom or
molecule. If it is an atom, the transferred energy is, of course, electronic
and in the case of molecules it can also be vibrational. Explicit examples are
given which de... | null | |
2020-08-07T00:00:00 | Effective discrimination of chiral molecules in a cavity | Yi-Hao Kang, Zhi-Cheng Shi, Jie Song, Yan Xia | We present a scheme to realize precise discrimination of chiral molecules in
a cavity. Assisted by additional laser pulses, cavity fields can evolve to
different coherence states with contrary-sign displacements according to the
handedness of molecules. Consequently, the handedness of molecules can be read
out with hom... | null | |
2020-11-05T00:00:00 | Transformer Based Molecule Encoding for Property Prediction | Prateeth Nayak, Andrew Silberfarb, Ran Chen, Tulay Muezzinoglu, John Byrnes | Neural methods of molecule property prediction require efficient encoding of
structure and property relationship to be accurate. Recent work using graph
algorithms shows limited generalization in the latent molecule encoding space.
We build a Transformer-based molecule encoder and property predictor network
with novel ... | null | |
2020-12-18T00:00:00 | A general approach to state-dependent optical tweezer traps for polar molecules | L. Caldwell, M. R. Tarbutt | State-dependent optical tweezers can be used to trap a pair of molecules with
a separation much smaller than the wavelength of the trapping light, greatly
enhancing the dipole-dipole interaction between them. Here we describe a
general approach to producing these state-dependent potentials using the tensor
part of the ... | Phys. Rev. Research 3, 013291 (2021) | 10.1103/PhysRevResearch.3.013291 |
2021-03-01T00:00:00 | Laser cooled molecules | N. J. Fitch, M. R. Tarbutt | The last few years have seen rapid progress in the application of laser
cooling to molecules. In this review, we examine what kinds of molecules can be
laser cooled, how to design a suitable cooling scheme, and how the cooling can
be understood and modelled. We review recent work on laser slowing,
magneto-optical trapp... | Adv. At. Mol. Opt. Phys. 70, 157-262 (2021) | 10.1016/bs.aamop.2021.04.003 |
2021-05-18T00:00:00 | Collective Effects of Organic Molecules based on Holstein-Tavis-Cummings Model | Quansheng Zhang, Ke Zhang | We study the collective effects of an ensemble of organic molecules confined
in an optical cavity based on Holstein-Tavis-Cummings model. By using the
quantum Langevin approach and adiabatically eliminating the degree of freedom
of the vibrational motion, we analytically obtain the expression of the cavity
transmission... | 10.1088/1361-6455/ac0afa | |
2021-12-10T00:00:00 | Identical particles exchange symmetry and the electric dipole moment in molecules | Guglielmo M. Tino | Based on fundamental symmetries, molecules cannot have a permanent electric
dipole moment although it is commonly used in the literature to explain the
different molecular spectra for heteronuclear and homonuclear molecules.
Electric-dipole rotational and vibrational spectra can indeed be observed in
heteronuclear mole... | Published in: Symmetry 14(11), 2397 (2022) | 10.3390/sym14112397 |
2022-02-14T00:00:00 | Disentangle VAE for Molecular Generation | Yanbo Wang, Qianqian Song | Automatic molecule generation plays an important role on drug discovery and
has received a great deal of attention in recent years thanks to deep learning
successful use. Graph-based neural network represents state of the art methods
on automatic molecule generation. However, it is still challenging to generate
molecul... | null | |
2022-03-17T00:00:00 | MolecuSense: Using Force-Feedback Gloves for Creating and Interacting with Ball-and-Stick Molecules in VR | Patrick Gebhardt, Xingyao Yu, Andreas Köhn, Michael Sedlmair | We contribute MolecuSense, a virtual version of a physical molecule
construction kit, based on visualization in Virtual Reality (VR) and
interaction with force-feedback gloves. Targeting at chemistry education, our
goal is to make virtual molecule structures more tangible. Results of an
initial user study indicate that... | 10.1145/3554944.3554956 | |
2022-05-10T00:00:00 | FlavorDB2: An Updated Database of Flavor Molecules | Nishant Grover, Mansi Goel, Devansh Batra, Neelansh Garg, Rudraksh Tuwani, Apuroop Sethupathy, Ganesh Bagler | Flavor is expressed through interaction of molecules via gustatory and
olfactory mechanisms. Knowing the utility of flavor molecules in food and
fragrances, it is valuable to add a comprehensive repository of flavor
compounds characterizing their flavor profile, chemical properties, regulatory
status, consumption stati... | null | |
2022-06-28T00:00:00 | First passage time for $g$--subdiffusion process of vanishing particles | Tadeusz Kosztołowicz | Subdiffusion equation and molecule survival equation, both with Caputo
fractional time derivatives with respect to another functions $g_1$ and $g_2$,
respectively, are used to describe diffusion of a molecule that can disappear
at any time with a constant probability. The process can be interpreted as
``ordinary'' subd... | 10.1103/PhysRevE.106.L022104 | |
2023-01-05T00:00:00 | Localized nonlinear excitations of a columnar chain of coronene molecules | Alexander V. Savin, Sergey V. Dmitriev | The nonlinear dynamics of a one-dimensional molecular crystal in the form of
a chain of planar coronene molecules is analyzed. Using molecular dynamics, it
is shown that a chain of coronene molecules supports acoustic solitons,
rotobreathers, and discrete breathers. An increase in the size of planar
molecules in a chai... | null | |
2003-02-04T00:00:00 | Dynamics of Bound and Free Water in an Aqueous Micellar Solution : Analysis of the Lifetime and Vibrational Frequencies of Hydrogen Bonds at a Complex Interface | Subrata Pal, Sundaram Balasubramanian, Biman Bagchi | In order to understand the nature and dynamics of interfacial water molecules
on the surface of complex systems, large scale molecular dynamics simulations
of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have
been carried out. The lifetime and the intermolecular vibrational frequencies
of the hy... | 10.1103/PhysRevE.67.061502 | |
2004-08-02T00:00:00 | Single molecule Raman spectroscopy and local work function fluctuations | Gilad Haran | Single molecule Raman spectroscopy provides information on individual
molecules with vibrational-level resolution. The unique mechanisms leading to
the huge Raman cross-section enhancement necessary for single molecule
sensitivity are under intense investigation in several laboratories. We
recently analyzed large spect... | null | |
2007-10-31T00:00:00 | Molecular formations in ultracold mixtures of interacting and noninteracting atomic gases | T. Nishimura, A. Matsumoto, H. Yabu | Atom-molecule equilibrium for molecular formation processes is discussed for
boson-fermion, fermion-fermion, and boson-boson mixtures of ultracold atomic
gases in the framework of quasichemical equilibrium theory. After presentation
of the general formulation, zero-temperature phase diagrams of the
atom-molecule equili... | Phys. Rev. A 77, 063612 (2008) | 10.1103/PhysRevA.77.063612 |
2008-09-04T00:00:00 | Understanding the electroluminescence emitted by single molecules in scanning tunneling microscopy experiments | John Buker, George Kirczenow | We explore theoretically the electroluminescence of single molecules. We
adopt a local-electrode framework that is appropriate for scanning tunneling
microscopy (STM) experiments where electroluminescence originates from
individual molecules of moderate size on complex substrates: Couplings between
the STM tip and mole... | 10.1103/PhysRevB.78.125107 | |
2010-09-21T00:00:00 | Positron-molecule interactions: resonant attachment, annihilation, and bound states | G. F. Gribakin, J. A. Young, C. M. Surko | This article presents an overview of current understanding of the interaction
of low-energy positrons with molecules with emphasis on resonances, positron
attachment and annihilation. Annihilation rates measured as a function of
positron energy reveal the presence of vibrational Feshbach resonances (VFR)
for many polya... | Reviews of Modern Physics, Volume 82, pages 2557-2607 (2010) | 10.1103/RevModPhys.82.2557 |
2012-01-27T00:00:00 | Optical detection of single non-absorbing molecules using the surface plasmon of a gold nanorod | Peter Zijlstra, Pedro M. R. Paulo, Michel Orrit | Current optical detection schemes for single molecules require light
absorption, either to produce fluorescence or direct absorption signals. This
severely limits the range of molecules that can be detected, because most
molecules are purely refractive. Metal nanoparticles or dielectric resonators
detect non-absorbing ... | 10.1038/nnano.2012.51 | |
2012-08-16T00:00:00 | Inelastic Tunneling Spectroscopy of Gold-Thiol and Gold-Thiolate Interfaces in Molecular Junctions: The Role of Hydrogen | Firuz Demir, George Kirczenow | It is widely believed that when a molecule with thiol (S-H) end groups
bridges a pair of gold electrodes, the S atoms bond to the gold and the thiol H
atoms detach from the molecule. However, little is known regarding the details
of this process, its time scale, and whether molecules with and without thiol
hydrogen ato... | 10.1063/1.4748379 | |
2014-01-15T00:00:00 | Monte Carlo Study of a wide range of Molecular Spintronics Devices | Pawan Tyagi, Christopher D Angelo, Collin Baker | Molecular spintronics devices (MSDs) are highly promising candidates for
enabling quantum computation and revolutionizing computer logic and memory. An
advanced MSD will require the placement of magnetic molecules between the two
ferromagnetic (FM) electrodes. Recent experimental studies showed that some
magnetic molec... | Nano Vol. 10, No. 04, 1550056 (2015) | 10.1142/S1793292015500563 |
2016-09-20T00:00:00 | Systematic Theoretical Study on the Interstellar Carbon Chain Molecules | Emmanuel E. Etim, Prasanta Gorai, Ankan Das, Sandip K. Chakrabarti, Elangannan Arunan | In an effort to further our interest in understanding basic chemistry of
interstellar molecules, we carry out here an extensive investigation of the
stabilities of interstellar carbon chains; Cn, H2Cn, HCnN and CnX (X=N, O, Si,
S, H, P, H-, N-). These sets of molecules accounts for about 20% of all the
known interstell... | 10.3847/0004-637X/832/2/144 | |
2018-10-14T00:00:00 | Astronomical Creation of Cyclic-C3H2 and Chain-C3 Due to Interstellar Deep Photoionization | Norio Ota | Astronomical evolution mechanism of small size polycyclic aromatic
hydrocarbon (PAH) was analyzed using the first principles quantum-chemical
calculation. Starting model molecule was benzene (C6H6), which would be
transformed to (C5H5) due to carbon void created by interstellar high speed
proton attack. In a protoplane... | null | |
2017-03-03T00:00:00 | Decay behaviors of Pc hadronic molecules | Yong-hui Lin, Chao-wei Shen, Feng-kun Guo, Bing-song Zou | The $P_c(4380)$ and $P_c(4450)$ states observed recently by LHCb experiment
were proposed to be either $\bar{D} \Sigma_c^*$ or $\bar{D}^* \Sigma_c$ S-wave
bound states of spin parity $J^P={\frac32}^-$. We analyze the decay behaviors
of such two types of hadronic molecules within the effective Lagrangian
framework. With... | Phys. Rev. D 95, 114017 (2017) | 10.1103/PhysRevD.95.114017 |
2017-05-25T00:00:00 | Atomic-scale structure analysis of a molecule at a (6-nanometer)$^3$ ice crystal | Xi Kong, Fazhan Shi, Zhiping Yang, Pengfei Wang, Nicole Raatz, Jan Meijer, Jiangfeng Du | Water is the most important solvent in nature. It is a crucial issue to study
interactions among water molecules. Nuclear magnetic resonance (NMR)
spectroscopy is one of the most powerful tools to detect magnetic interactions
for the structure analysis of a molecule with broad applications. But
conventional NMR spectro... | Phys. Rev. B 97, 205438 (2018) | 10.1103/PhysRevB.97.205438 |
2022-03-08T00:00:00 | Olfaction-inspired MCs: Molecule Mixture Shift Keying and Cross-Reactive Receptor Arrays | Vahid Jamali, Helene M. Loos, Andrea Buettner, Robert Schober, H. Vincent Poor | In this paper, we propose a novel concept for engineered molecular
communication (MC) systems inspired by animal olfaction. We focus on a
multi-user scenario where several transmitters wish to communicate with a
central receiver. We assume that each transmitter employs a unique mixture of
different types of signaling m... | null | |
2022-09-20T00:00:00 | Optical Characterization of a Single Quantum Emitter Based on Vanadium Phthalocyanine Molecules | Richard Escalante, Mohan C. Mathpal, Luis J. Martínez, Loïk Gence, Griselda Garcia, Iván A. González, Jerónimo R. Maze | Single quantum emitters play a fundamental role in the development of quantum
technologies such as quantum repeaters, and quantum information processing.
Isolating individual molecules with stable optical emission is an essential
step for these applications, specially for those molecules that present large
coherence ti... | null | |
2022-10-17T00:00:00 | Computational Estimation of the Binding Energies of POx and HPOx (x=2,3) Species | Elettra L. Piacentino, Karin I. Öberg | The distribution of molecules between the gas and solid phase during star and
planet formation, determines the trajectory of gas and grain surface chemistry,
as well as the delivery of elements to nascent planets. This distribution is
primarily set by the binding energies of different molecules to water ice
surfaces. W... | 10.3847/1538-4357/ac96e2 | |
2022-12-03T00:00:00 | Multi-view deep learning based molecule design and structural optimization accelerates the SARS-CoV-2 inhibitor discovery | Chao Pang, Yu Wang, Yi Jiang, Ruheng Wang, Ran Su, Leyi Wei | In this work, we propose MEDICO, a Multi-viEw Deep generative model for
molecule generation, structural optimization, and the SARS-CoV-2 Inhibitor
disCOvery. To the best of our knowledge, MEDICO is the first-of-this-kind graph
generative model that can generate molecular graphs similar to the structure of
targeted mole... | null | |
2023-02-02T00:00:00 | Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations | Jinjiang Guo, Jie Li | The study of molecule-target interaction is quite important for drug
discovery in terms of target identification, hit identification, pathway study,
drug-drug interaction, etc. Most existing methodologies utilize either
biomedical network information or molecule structural features to predict
potential interaction link... | null | |
2000-10-11T00:00:00 | A mode-coupling theory for the glassy dynamics of a diatomic probe molecule immersed in a simple liquid | S. -H. Chong, W. Gotze, A. P. Singh | Generalizing the mode-coupling theory for ideal liquid-glass transitions,
equations of motion are derived for the correlation functions describing the
glassy dynamics of a diatomic probe molecule immersed in a simple glass-forming
system. The molecule is described in the interaction-site representation and
the equation... | 10.1103/PhysRevE.63.011206 | |
2001-09-12T00:00:00 | The First Cobalt Single-Molecule Magnet | En-Che Yang, David N Hendrickson, Wolfgang Wernsdorfer, Motohiro Nakano, Roger Sommer, Arnold L Rheingold, Marisol Ledezma-Gairaud, George Christou | The first cobalt molecule to function as a single-molecule magnet,
[Co4(hmp)4(MeOH)4Cl4], where hmp- is the anion of hydroxymethylpyridine, is
reported. The core of the molecule consists of four Co(II) cations and four
hmp- oxygen atoms ions at the corners of a cube. Variable-field and
variable-temperature magnetizatio... | 10.1063/1.1450813 | |
2003-12-10T00:00:00 | Second-order transverse magnetic anisotropy induced by disorders in the single-molecule magnet Mn12 | Kyungwha Park, Tunna Baruah, Noam Bernstein, Mark R. Pederson | For the single-molecule magnet Mn12, Cornia et al. recently proposed that
solvent molecules may cause the quantum tunneling that requires a lower
symmetry than S4. However, magnetic quantum tunneling and electron paramagnetic
resonance experiments suggested that the proposed theory may not correspond to
the measurement... | 10.1103/PhysRevB.69.144426 | |
2003-12-18T00:00:00 | End group effect on electrical transport through individual molecules: A microscopic study | Yongqiang Xue, Mark A. Ratner | The effect on molecular transport due to chemical modification of the
metal-molecule interface is investigated, using as an example the prototypical
molecular device formed by attaching a p-disubstituted benzene molecule onto
two gold electrodes through chemically different end groups. Using a
first-principles based se... | Phys. Rev. B 69, 85403 (2004) | 10.1103/PhysRevB.69.085403 |
2004-03-19T00:00:00 | Atom-molecule equilibration in a degenerate Fermi gas with resonant interactions | J. E. Williams, T. Nikuni, N. Nygaard, C. W. Clark | We present a nonequilibrium kinetic theory describing atom-molecule
population dynamics in a two-component Fermi gas with a Feshbach resonance. Key
collision integrals emerge that govern the relaxation of the atom-molecule
mixture to chemical and thermal equilibrium. Our focus is on the pseudogap
regime where molecules... | 10.1088/0953-4075/37/21/L01 | |
2006-04-07T00:00:00 | Optimal conversion of Bose condensed atoms into molecules via a Feshbach resonance | Jaeyoon Jeong, Chris P. Search, Ivana Djuric | In many experiments involving conversion of quantum degenerate atomic gases
into molecular dimers via a Feshbach resonance, an external magnetic field is
linearly swept from above the resonance to below resonance. In the adiabatic
limit, the fraction of atoms converted into molecules is independent of the
functional fo... | 10.1103/PhysRevA.74.023619 | |
2006-04-12T00:00:00 | Phase Diagram for Self-assembly of Amphiphilic Molecule C12E6 by Dissipative Particle Dynamics Simulation | Hiroaki Nakamura, Yuichi Tamura | In a previous study, dissipative particle dynamics simulation was used to
qualitatively clarify the phase diagram of the amphiphilic molecule
hexaethylene glycol dodecyl ether (C12E6). In the present study, the
hydrophilicity dependence of the phase structure was clarified qualitatively by
varying the interaction poten... | Computer Physics Communication, Vol. 169(2005) pp. 139-143 | 10.1016/j.cpc.2005.03.033 |
2006-05-08T00:00:00 | Preparation of a quantum state with one molecule at each site of an optical lattice | T. Volz, N. Syassen, D. M. Bauer, E. Hansis, S. Dürr, G. Rempe | Ultracold gases in optical lattices are of great interest, because these
systems bear a great potential for applications in quantum simulations and
quantum information processing, in particular when using particles with a
long-range dipole-dipole interaction, such as polar molecules. Here we show the
preparation of a q... | Nature Phys. 2, 692 (2006) | 10.1038/nphys415 |
2006-11-21T00:00:00 | Can Ballistic Electrons Probe the Electronic Spectra of Individual Buried Molecules? | George Kirczenow | A theoretical study is presented of the ballistic electron emission spectra
(BEES) of individual insulating and conducting organic molecules chemisorbed on
a silicon substrate and buried under a thin gold film. It is predicted that
ballistic electrons injected into the gold film from a scanning tunneling
microscope tip... | null | |
1994-06-02T00:00:00 | The Status of Molecules | T. Barnes | This report summarizes the experimental and theoretical status of hadronic
molecules, which are weakly-bound states of two or more hadrons. We begin with
a brief history of the subject and discuss a few good candidates, and then
abstract some signatures for molecules which may be of interest in the
classification of po... | null | |
2003-12-19T00:00:00 | Slowing heavy, ground-state molecules using an alternating gradient decelerator | M. R. Tarbutt, H. L. Bethlem, J. J. Hudson, V. L. Ryabov, V. A. Ryzhov, B. E. Sauer, G. Meijer, E. A. Hinds | Cold supersonic beams of molecules can be slowed down using a switched
sequence of electrostatic field gradients. The energy to be removed is
proportional to the mass of the molecules. Here we report deceleration of YbF,
which is 7 times heavier than any molecule previously decelerated. We use an
alternating gradient s... | Phys. Rev. Lett. 92, 173002 (2004) | 10.1103/PhysRevLett.92.173002 |
2005-04-21T00:00:00 | Molecules Near Absolute Zero and External Field Control of Atomic and Molecular Dynamics | R. V. Krems | This article reviews the current state of the art in the field of cold and
ultracold molecules and demonstrates that chemical reactions, inelastic
collisions and dissociation of molecules at subKelvin temperatures can be
manipulated with external electric or magnetic fields. The creation of
ultracold molecules may allo... | 10.1080/01442350500167161 | |
2006-11-27T00:00:00 | What is the time scale of random sequential adsorption? | Radek Erban, S. Jonathan Chapman | A simple multiscale approach to the diffusion-driven adsorption from a
solution to a solid surface is presented. The model combines two important
features of the adsorption process: (i) the kinetics of the chemical reaction
between adsorbing molecules and the surface; and (ii) geometrical constraints
on the surface mad... | 10.1103/PhysRevE.75.041116 | |
2006-07-18T00:00:00 | A modified approach to the measurement problem: Objective reduction in the retinal molecule prior to conformational change | Fred H. Thaheld | A new analysis of the measurement problem reveals the possibility that
collapse of the wavefunction may now take place just before photoisomerization
of the rhodopsin molecule in the retinal rods. It is known that when a photon
is initially absorbed by the retinal molecule which, along with opsin comprises
the rhodopsi... | BioSystems 92 (2008) 114-116 | null |
2007-05-16T00:00:00 | Desorption of hot molecules from photon irradiated interstellar ices | J. D. Thrower, D. J. Burke, M. P. Collings, A. Dawes, P. J. Holtom, F. Jamme, P. Kendall, W. A. Brown, I. P. Clark, H. J. Fraser, M. R. S. McCoustra, N. J. Mason, A. W. Parker | We present experimental measurements of photodesorption from ices of
astrophysical relevance. Layers of benzene and water ice were irradiated with a
laser tuned to an electronic transition in the benzene molecule. The
translational energy of desorbed molecules was measured by time-of-flight (ToF)
mass spectrometry. Thr... | 10.1086/524097 | |
2008-02-18T00:00:00 | Retrieval of interatomic separations of molecules from laser-induced high-order harmonic spectra | Van-Hoang Le, Ngoc-Ty Nguyen, C. Jin, Anh-Thu Le, C. D. Lin | We illustrate an iterative method for retrieving the internuclear separations
of N$_2$, O$_2$ and CO$_2$ molecules using the high-order harmonics generated
from these molecules by intense infrared laser pulses. We show that accurate
results can be retrieved with a small set of harmonics and with one or few
alignment an... | J. Phys. B: At. Mol. Opt. Phys. 41, 085603 (2008) | 10.1088/0953-4075/41/8/085603 |
2008-10-10T00:00:00 | Coherent Atom-Molecule Oscillations in a Bose-Fermi Mixture | M. L. Olsen, J. D. Perreault, T. D. Cumby, D. S. Jin | We create atom-molecule superpositions in a Bose-Fermi mixture of Rb-87 and
K-40 atoms. The superpositions are generated by ramping an applied magnetic
field near an interspecies Fano-Feshbach resonance to coherently couple atom
and molecule states. Rabi- and Ramsey-type experiments show oscillations in the
molecule po... | Phys. Rev. A 80, 030701(R) (2009) | 10.1103/PhysRevA.80.030701 |
2008-12-30T00:00:00 | Deeply bound ultracold molecules in an optical lattice | Johann G. Danzl, Manfred J. Mark, Elmar Haller, Mattias Gustavsson, Russell Hart, Andreas Liem, Holger Zellmer, Hanns-Christoph Naegerl | We demonstrate efficient transfer of ultracold molecules into a deeply bound
rovibrational level of the singlet ground state potential in the presence of an
optical lattice. The overall molecule creation efficiency is 25%, and the
transfer efficiency to the rovibrational level |v=73,J=2> is above 80%. We find
that the ... | 10.1088/1367-2630/11/5/055036 | |
2009-02-13T00:00:00 | Hydrogen Storage by Polylithiated Molecules and Nanostructures | Süleyman Er, Gilles A. de Wijs, Geert Brocks | We study polylithiated molecules as building blocks for hydrogen storage
materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind
12 and 10 hydrogen molecules, respectively, with an average binding energy of
0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H.
Bonding bet... | J. Phys. Chem. C 113, 8997-9002 (2009) | 10.1021/jp901305h |
2009-09-26T00:00:00 | Manifestation of the strong quadrupole light-molecule interaction in the SEHR spectra of symmetrical molecules | A. M. Polubotko | The paper demonstrates possibility of giant enhancement of Surface Enhanced
Hyper Raman Scattering on the base of qualitative consideration of
electromagnetic field near some models of rough metal surfaces and of some
features of the dipole and quadrupole light-molecule interaction, such as it
was made in the dipole-qu... | null | |
2010-09-22T00:00:00 | Tuneable molecular doping of corrugated graphene | D. W. Boukhvalov | Density functional theory (DFT) modeling of the physisorption of four
different types of molecules (toluene, bromine dimmer, water and nitrogen
dioxide) over and above graphene ripples has been performed. For all types of
molecules changes of charge transfer and binding energies in respect to flat
graphene is found. Th... | Surface Science 604:2190-2193 (2010) | 10.1016/j.susc.2010.09.013 |
2010-12-06T00:00:00 | Driving rotational transitions in molecules on a chip | Gabriele Santambrogio, Samuel A. Meek, Mark J. Abel, Liam M. Duffy, Gerard Meijer | Polar molecules in selected quantum states can be guided, decelerated, and
trapped using electric fields created by microstructured electrodes on a chip.
Here we explore how transitions between two of these quantum states can be
induced while the molecules are on the chip. We use CO (a 3-Pi(1), v=0)
molecules, prepared... | ChemPhysChem 12 (10), 1799 (2011) | 10.1002/cphc.201001007 |
2011-01-21T00:00:00 | Multiple spin state analysis of magnetic nano graphene | Norio Ota, Narjes Gorjizadeh, Yoshiyuki Kawazoe | Recent experiments indicate room-temperature ferromagnetism in graphite-like
materials. This paper offers multiple spin state analysis applied to asymmetric
graphene molecule to find out mechanism of ferromagnetic nature. First
principle density functional theory is applied to calculate spin density,
energy and atom po... | null | |
2011-10-20T00:00:00 | Long-lived dipolar molecules and Feshbach molecules in a 3D optical lattice | Amodsen Chotia, Brian Neyenhuis, Steven A. Moses, Bo Yan, Jacob P. Covey, Michael Foss-Feig, Ana Maria Rey, Deborah S. Jin, Jun Ye | We have realized long-lived ground-state polar molecules in a 3D optical
lattice, with a lifetime of up to 25 s, which is limited only by off-resonant
scattering of the trapping light. Starting from a 2D optical lattice, we
observe that the lifetime increases dramatically as a small lattice potential
is added along the... | Phys. Rev. Lett. 108, 080405 (2012) | 10.1103/PhysRevLett.108.080405 |
2012-06-18T00:00:00 | Noise and Transport Characterization of Single Molecular Break Junctions with Individual Molecule | V. A. Sydoruk, D. Xiang, S. A. Vitusevich, M. V. Petrychuk, A. Vladyka, Y. Zhang, A. Offenhäusser, V. A. Kochelap, A. E. Belyaev, D. Mayer | We studied the noise spectra of molecule-free and molecule-containing
mechanically controllable break junctions. Both types of junctions revealed
typical 1/ f noise characteristics at different distances between the contacts
with square dependence of current noise power spectral density on current.
Additional Lorentzia... | J. Appl. Phys. 112, 014908 (2012) | 10.1063/1.4736558 |
2014-03-04T00:00:00 | Voltage tuning of vibrational mode energies in single-molecule junctions | Y. Li, P. Doak, L. Kronik, J. B. Neaton, D. Natelson | Vibrational modes of molecules are fundamental properties determined by
intramolecular bonding, atomic masses, and molecular geometry, and often serve
as important channels for dissipation in nanoscale processes. Although
single-molecule junctions have been employed to manipulate electronic structure
and related functi... | Proc. Nat. Acad. US 111, 1282-1287 (2014) | 10.1073/pnas.1320210111 |
2014-07-07T00:00:00 | Higher-order nonclassical properties of atom-molecule Bose-Einstein Condensate | Sandip Kumar Giri, Kishore Thapliyal, Biswajit Sen, Anirban Pathak | The transient quantum statistical properties of the atoms and molecules in an
atom-molecule BEC system are investigated by obtaining a third-order
perturbative solution of the Heisenberg's equations of motion corresponding to
the Hamiltonian of an atom-molecule BEC system where two atoms can collide to
form a molecule.... | null | |
2014-08-21T00:00:00 | Cooling and trapping of atoms and molecules by the counter-propagating pulses trains | V. I. Romanenko, Ye. G. Udovitskaya, A. V. Romanenko, L. P. Yatsenko | We discuss a possible one-dimensional trapping and cooling of atoms and
molecules due to their non-resonant interaction with the counter-propagating
light pulses trains. The counter-propagating pulses form a one-dimensional trap
for atoms and molecules, and properly chosen the carrier frequency detuning
from the transi... | Phys. Rev. A 90, 053421 (2014) | 10.1103/PhysRevA.90.053421 |
2014-09-25T00:00:00 | First-principles Study of the Interactions of Electron Donor and Acceptor Molecules with Phosphorene | Ruiqi Zhang, Bin Li, Jinlong Yang | Density functional theory calculations have been carried out to investigate
single-layer phosphorene functionalized with two kinds of organic molecules,
i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron
acceptor and a nucleophilic molecule tetrathia-fulvalene (TTF) as electron
donor. The TCN... | null | |
2015-02-23T00:00:00 | Calculation of molecular free energies in classical potentials | Asaf Farhi | Free energies of molecules can be calculated by quantum computations or by
normal mode classical calculations. However, the first can be computationally
impractical for large molecules and the second is based on the assumption of
harmonic dynamics. We present a novel, accurate and complete calculation of
molecular free... | 10.1088/1367-2630/18/2/023039 | |
2015-04-12T00:00:00 | Unwinding of circular helicoidal molecules versus size | Marco Zoli | The thermodynamical stability of a set of circular double helical molecules
is analyzed by path integral techniques. The minicircles differ only in
\textit{i)} the radius and \textit{ii)} the number of base pairs ($N$) arranged
along the molecule axis. Instead, the rise distance is kept constant. For any
molecule size,... | Europhys. Lett. 110, 18001 (2015) | 10.1209/0295-5075/110/18001 |
2015-04-24T00:00:00 | Kinetics of self-assembly via facilitated diffusion: formation of the transcription complex | Ziya Kalay | We present an analytically solvable model for self-assembly of a molecular
complex on a filament. The process is driven by a seed molecule that undergoes
facilitated diffusion, which is a search strategy that combines diffusion in
three-dimensions and one-dimension. Our study is motivated by single molecule
level obser... | Phys. Rev. E 92, 042716 (2015) | 10.1103/PhysRevE.92.042716 |
2015-05-13T00:00:00 | Theory of long-range ultracold atom-molecule photoassociation | Jesús Pérez-Ríos, Maxence Lepers, Olivier Dulieu | The creation of ultracold molecules is currently limited to diatomic species.
In this letter we present a theoretical description of the photoassociation of
ultracold atoms and molecules to create ultracold excited triatomic molecules,
thus being a novel example of light-assisted ultracold chemical reaction. The
calcul... | 10.1103/PhysRevLett.115.073201 | |
2015-06-17T00:00:00 | Modeling astronomically observed interstellar infrared spectra by ionized carbon pentagon-hexagon molecules (c9h7) n+ | Norio Ota | Modeling a promising carrier of the astronomically observed polycyclic
aromatic hydrocarbon (PAH), infrared (IR) spectra of ionized molecules (C9H7)
n+ were calculated based on density functional theory (DFT). In a previous
study, it was found that void induced coronene C23H12++ could reproduce
observed spectra from 3 ... | null | |
2015-09-03T00:00:00 | Magic ratios for connectivity-driven electrical conductance of graphene-like molecules | Yan Geng, Sara Sangtarash, Cancan Huang, Hatef Sadeghi, Yongchun Fu, Wenjing Hong, Thomas Wandlowski, Silvio Decurtins, Colin J. Lambert, Shi-Xia Liu | Experiments using a mechanically-controlled break junction and calculations
based on density functional theory demonstrate a new magic ratio rule
(MRR),which captures the contribution of connectivity to the electrical
conductance of graphene-like aromatic molecules. When one electrode is
connected to a site i and the o... | Journal of the American Chemical Society, 2015, 137, 4469 | 10.1021/jacs.5b00335 |
2015-09-30T00:00:00 | Radiation-Induced Correlation between Molecules Nearby Metallic Antenna Array | Yoshiki Osaka, Nobuhiko Yokoshi, Hajime Ishihara | We theoretically investigate optical absorption of molecules embedded nearby
metallic antennas by using discrete dipole approximation method. It is found
that the spectral peak of the absorption is shifted due to the
radiation-induced correlation between the molecules. The most distinguishing
feature of our work is to ... | International Journal of Antennas and Propagation, 2015, 747580
(1-6) (2015) | 10.1155/2015/747580 |
2016-02-03T00:00:00 | Carbon Chains and Methanol toward Embedded Protostars | Dawn M. Graninger, Olivia H. Wilkins, Karin I. Oberg | Large interstellar organic molecules are potential precursors of prebiotic
molecules. Their formation pathways and chemical relationships with one another
and simpler molecules are therefore of great interest. In this paper, we
address the relationship between two classes of large organic molecules, carbon
chains and s... | 10.3847/0004-637X/819/2/140 | |
2016-03-01T00:00:00 | Two-photon up-conversion affected by inter-molecule correlations near metallic nanostructure | Yoshiki Osaka, Nobuhiko Yokoshi, Hajime Ishihara | We investigate an efficient two-photon up-conversion process in more than one
molecule coupled to an optical antenna. In the previous work [Y. Osaka et al.,
PRL 112, 133601 (2014)], we considered the two-photon up-conversion process in
a single molecule within one-dimensional input-output theory, and revealed that
cont... | 10.1103/PhysRevB.93.155420 | |
2016-04-28T00:00:00 | Rydberg atom mediated non-destructive readout of collective rotational states in polar molecule arrays | Elena Kuznetsova, Seth T. Rittenhouse, H. R. Sadeghpour, Susanne F. Yelin | We analyze in detail the possibility to use charge-dipole interaction between
a single polar molecule or a 1D molecular array and a single Rydberg atom to
read out rotational populations. The change in the Rydberg electron energy is
conditioned on the rotational state of the polar molecules, allowing for
realization of... | Phys. Rev. A 94, 032325 (2016) | 10.1103/PhysRevA.94.032325 |
2016-10-24T00:00:00 | Calculated Structural and Electronic Interactions of the nano dye molecule $\rm Ru(4,\acute{4}-COOH-2,\acute{2}-bpy)_2(NCS)_2$($\rm N3$) with a iodide/triiodide redox shuttle | E. Shomali, I. Abdolhosseini Sarsari, S. Javad Hashemifar, M. Alaei | In this paper, dye sensitized solar cell based on nano dye molecule N3 are
investigated by using density functional computations. The main focus is on the
N3 dye molecule and corresponding complexes formed at the interface between
electrolyte and dye, during the regeneration process. The optimizaed geometry
and electro... | Current Applied Physics 17 (2017) 1029e1037 | 10.1016/j.cap.2017.04.013 |
2016-10-26T00:00:00 | Laser-coolable polyatomic molecules with heavy nuclei | T. A. Isaev, A. V. Zaitsevskii, E. Eliav | Recently a number of diatomic and polyatomics molecules has been identified
as a prospective systems for Doppler/Sisyphus cooling. Doppler/Sisyphus cooling
allows to decrease the kinetic energy of molecules down to microkelvin
temperatures with high efficiency and then capture them to molecular traps,
including magneto... | 10.1088/1361-6455/aa8f34 | |
2017-02-12T00:00:00 | Expectation Values of Some Diatomic Molecules With Quantum Interaction Potential In Schrodinger Equation with Hellmann-Feynman Theorem Via Conventional Nikiforov-Uvarov Method | Ituen B. Okon, Oyebola Popoola, Cecilia N. Isonguyo | In this work, we used a tool of conventional Nikiforov-Uvarov method to
determine bound state solution of Schrodinger equation with quantum interaction
potential called Hulthen-Yukawa inversely quadratic potential (HYIQP). We
obtained the energy eigen values and the total wave function . We employed
Hellmann-Feynmann T... | null | |
2017-04-10T00:00:00 | The Symmetry Group Paradox for Non-Rigid Molecules | B. J. Dalton | In many situations the energy levels for a quantum system whose Hamiltonian
is invariant under a specific symmetry group are split when the Hamiltonian is
replaced by a new one with lower symmetry. In non-rigid molecules quantum
tunnelling processes allow the molecule to change between different geometrical
configurati... | 10.1080/00268976.2017.1347296 | |
2017-06-02T00:00:00 | Ultracold Molecule Assembly with Photonic Crystals | J. Pérez-Ríos, May E. Kim, Chen-Lung Hung | Photoassociation (PA) is a powerful technique to synthesize molecules
directly and continuously from cold and ultracold atoms into deeply bound
molecular states. In freespace, however, PA efficiency is constrained by the
number of spontaneous decay channels linking the initial excited molecular
state to a sea of final ... | 10.1088/1367-2630/aa9b49 | |
2017-07-17T00:00:00 | Detecting stimulated-Raman responses of few molecules using Optical Forces | Venkata Ananth Tamma, Lindsey M. Beecher, Jennifer S. Shumaker-Parry, H. Kumar Wickramasinghe | We demonstrate the stimulated Raman near-field microscopy of few molecules,
measured only using near-field optical forces thereby eliminating the need for
far-field optical detection. The molecules were excited in the near-field
without resonant electronic enhancement. We imaged gold nanoparticles of 30 nm
diameter fun... | null | |
2018-05-07T00:00:00 | Hybrid atom-molecule quantum walks in one-dimensional optical lattice | Ling Lin, Yongguan Ke, Chunshan He, Chaohong Lee | We study hybrid atom-molecule quantum walks in one-dimensional optical
lattices with two interacting bosonic atoms which may be converted into a
molecule. The hybrid atom-molecule energy bands include a continuum band and
two isolated bands, which respectively correspond to scattering states and
dressed bound states (D... | Phys. Rev. A 98, 043628 (2018) | 10.1103/PhysRevA.98.043628 |
2014-02-20T00:00:00 | Seeing the vibrational breathing of a single molecule through time-resolved coherent anti-Stokes Raman scattering | Steven Yampolsky, Dmitry A. Fishman, Shirshendu Dey, Eero Hulkko, Mayukh Banik, Eric O. Potma, Vartkess A. Apkarian | The motion of chemical bonds within molecules can be observed in real time,
in the form of vibrational wavepackets prepared and interrogated through
ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are
commonly performed on large ensembles of molecules, and as such, are limited to
the extent that e... | null | |
2014-02-26T00:00:00 | Evidence of disorder in biological molecules from single molecule pulling experiments | Changbong Hyeon, Michael Hinczewski, D. Thirumalai | Heterogeneity in biological molecules, resulting in molecule-to-molecule
variations in their dynamics and function, is an emerging theme. To elucidate
the consequences of heterogeneous behavior at the single molecule level, we
propose an exactly solvable model in which the unfolding rate due to mechanical
force depends... | Phys. Rev. Lett. (2014) vol. 112, 138101 | 10.1103/PhysRevLett.112.138101 |
2015-11-23T00:00:00 | Rotational cooling of trapped polyatomic molecules | Rosa Glöckner, Alexander Prehn, Barbara G. U. Englert, Gerhard Rempe, Martin Zeppenfeld | Controlling the internal degrees of freedom is a key challenge for
applications of cold and ultracold molecules. Here, we demonstrate
rotational-state cooling of trapped methyl fluoride molecules (CH3F) by
optically pumping the population of 16 M-sublevels in the rotational states
J=3,4,5, and 6 into a single level. By... | Phys. Rev. Lett. 115, 233001 (2015) | 10.1103/PhysRevLett.115.233001 |
2017-10-20T00:00:00 | Out-of-plane Enhanced Magnetic Anisotropy Energy in Ni$_{3}$Bz$_{3}$ molecule | Tomás Alonso-Lanza, Jhon W. González, Faustino Aguilera-Granja, Andrés Ayuela | Organometallic complexes formed by transition metals clusters and benzene
molecules have already been synthesized, and in selected cases display magnetic
properties controlled by external magnetic fields. We have studied Ni$_n$Bz$_n$
complexes made of nickel atoms surrounded by benzene molecules and here we
focus speci... | null | |
2018-06-13T00:00:00 | Solvation in the Large Box Limit | Janusz Ginster, Peter Gladbach | In this paper, the authors study the limit of a sharp interface model for the
solvation of charged molecules in an implicit solvent as the number of solute
molecules and the size of the surrounding box tend to infinity. The energy is
given by a combination of local terms accounting for the physical presence of
the mole... | null | |
2018-06-24T00:00:00 | Controlling the scattering length of ultracold dipolar molecules | Lucas Lassablière, Goulven Quéméner | By applying a circularly polarized and slightly blue-detuned microwave field
with respect to the first excited rotational state of a dipolar molecule, one
can engineer a long-range, shallow potential well in the entrance channel of
the two colliding partners. As the applied microwave ac-field is increased, the
long-ran... | Phys. Rev. Lett. 121, 163402 (2018) | 10.1103/PhysRevLett.121.163402 |
2019-02-01T00:00:00 | Impact of Polarity on the Anisotropic Diffusion of Conjugated Organic Molecules on (10-10) Zinc Oxide Surface | Mila Miletic, Karol Palczynski, Matheus Jacobs, Ana Valencia, Caterina Cocchi, Joachim Dzubiella | We study the influence of polarity on the binding and diffusion of single
conjugated organic molecules on the inorganic (10-10) zinc oxide surface by
means of all-atom molecular dynamics simulations at room temperature and above.
In particular, we consider the effects of partial fluorination of the
para-sexiphenyl (p-6... | null | |
2019-02-27T00:00:00 | Trilobites, butterflies, and other exotic specimens of long-range Rydberg molecules | Matthew T Eiles | This Ph.D. tutorial discusses ultra-long-range Rydberg molecules, the exotic
bound states of a Rydberg atom and one or more ground state atoms immersed in
the Rydberg electron's wave function. This novel chemical bond is distinct from
an ionic or covalent bond, and is accomplished by a very different mechanism:
the Ryd... | 10.1088/1361-6455/ab19ca | |
2011-08-29T00:00:00 | Non-local state-swapping of polar molecules in bilayers | A. Pikovski, M. Klawunn, A. Recati, L. Santos | The observation of significant dipolar effects in gases of ultra-cold polar
molecules typically demands a strong external electric field to polarize the
molecules. We show that even in the absence of a significant polarization,
dipolar effects may play a crucial role in the physics of polar molecules in
bilayers, provi... | Phys. Rev. A 84, 061605(R) (2011) | 10.1103/PhysRevA.84.061605 |
2016-01-14T00:00:00 | Site selection in single-molecule junction for highly reproducible molecular electronics | Satoshi Kaneko, Daigo Murai, Santiago Marqués-González, Hisao Nakamura, Yuki Komoto, Shintaro Fujii, Tomoaki Nishino, Katsuyoshi Ikeda, Kazuhito Tsukagoshi, Manabu Kiguchi | Adsorption sites of molecules critically determine the electric/photonic
properties and its stability of heterogeneous molecule-metal interfaces. Then,
selectivity of adsorption site is essential for development of the fields
including organic electronics, catalysis, and biology. However, due to current
technical limit... | null | |
2018-07-19T00:00:00 | Long-lasting field-free alignment of large molecules inside helium nanodroplets | Adam S. Chatterley, Constant Schouder, Lars Christiansen, Benjamin Shepperson, Mette H. Rasmussen, Henrik Stapelfeldt | Molecules with their axes sharply confined in space, available through
laser-induced alignment methods, are essential for many current experiments,
including ultrafast molecular imaging. Most of these applications require both
that the aligning laser field is turned-off, to avoid undesired perturbations,
and that the m... | 10.1038/s41467-018-07995-0 | |
2018-07-25T00:00:00 | Waiting time between charging and discharging processes in molecular junctions | Daniel S. Kosov | When electric current flows through a molecular junction, the molecule
constantly charges and discharges by tunnelling electrons. These charging and
discharging events occur at specific but random times and separated by
stochastic time intervals. These time intervals can be associated with dwelling
time for a charge (e... | J Chem Phys. 2018 149(16):164105 | 10.1063/1.5049770 |
2012-09-06T00:00:00 | Magnetic Feshbach resonances in collisions of non-magnetic closed-shell $^1Σ$ molecules | Alisdair O. G. Wallis, Roman V. Krems | Magnetic Feshbach resonances play a central role in experimental research of
atomic gases at ultracold temperatures, as they allow one to control the
microscopic interactions between ultracold atoms by tuning an applied magnetic
field. These resonances arise due to strong hyperfine interactions between the
unpaired ele... | Phys. Rev. A 89, 032716 (2014) | 10.1103/PhysRevA.89.032716 |
2016-07-12T00:00:00 | Strongly interacting ultracold polar molecules | Bryce Gadway, Bo Yan | This paper reviews recent advances in the study of strongly interacting
systems of dipolar molecules. Heteronuclear molecules feature large and tunable
electric dipole moments, which give rise to long-range and anisotropic
dipole-dipole interactions. Ultracold samples of dipolar molecules with
long-range interactions o... | J. Phys. B vol. 49, p. 152002 (2016) | 10.1088/0953-4075/49/15/152002 |
2017-03-21T00:00:00 | SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules | Esben Jannik Bjerrum | Simplified Molecular Input Line Entry System (SMILES) is a single line text
representation of a unique molecule. One molecule can however have multiple
SMILES strings, which is a reason that canonical SMILES have been defined,
which ensures a one to one correspondence between SMILES string and molecule.
Here the fact t... | null | |
2017-11-16T00:00:00 | Posner molecules: From atomic structure to nuclear spins | Michael W. Swift, Chris G. Van de Walle, Matthew P. A. Fisher | We investigate "Posner molecules", calcium phosphate clusters with chemical
formula Ca$_9$(PO$_4$)$_6$. Originally identified in hydroxyapatite, Posner
molecules have also been observed as free-floating molecules $in$ $vitro$. The
formation and aggregation of Posner molecules have important implications for
bone growth... | Phys. Chem. Chem. Phys. 20, 12373 (2018) | 10.1039/C7CP07720C |
2017-12-20T00:00:00 | In silico generation of novel, drug-like chemical matter using the LSTM neural network | Peter Ertl, Richard Lewis, Eric Martin, Valery Polyakov | The exploration of novel chemical spaces is one of the most important tasks
of cheminformatics when supporting the drug discovery process. Properly
designed and trained deep neural networks can provide a viable alternative to
brute-force de novo approaches or various other machine-learning techniques for
generating nov... | null | |
2018-09-08T00:00:00 | Molecular Hypergraph Grammar with its Application to Molecular Optimization | Hiroshi Kajino | Molecular optimization aims to discover novel molecules with desirable
properties. Two fundamental challenges are: (i) it is not trivial to generate
valid molecules in a controllable way due to hard chemical constraints such as
the valency conditions, and (ii) it is often costly to evaluate a property of a
novel molecu... | null | |
2014-06-10T00:00:00 | Fluctuations, correlations and the estimation of concentrations inside cells | Emiliano Pérez Ipiña, Silvina Ponce Dawson | Information transmission in cells occurs quite accurately even when
concentration changes are "read" by individual target molecules. In this Letter
we study molecule number fluctuations when molecules diffuse and react. We show
that, for immobile binding sites, fluctuations in the number of bound molecules
are averaged... | null | |
2014-06-25T00:00:00 | Time-reversal symmetry violation in molecules induced by nuclear magnetic quadrupole moments | V. V. Flambaum, D. DeMille, M. G. Kozlov | Recent measurements in paramagnetic molecules improved the limit on the
electron electric dipole moment (EDM) by an order of magnitude. Time-reversal
(T) and parity (P) symmetry violation in molecules may also come from their
nuclei. We point out that nuclear T,P-odd effects are amplified in paramagnetic
molecules cont... | Phys. Rev. Lett. 113, 103003 (2014) | 10.1103/PhysRevLett.113.103003 |
2014-06-25T00:00:00 | Rotational hybridization, and control of alignment and orientation in triatomic ultralong-range Rydberg molecules | Rosario González-Férez, H. R. Sadeghpour, Peter Schmelcher | We explore the electronic structure and rovibrational properties of an
ultralong-range triatomic Rydberg molecule formed by a Rydberg atom and a
ground state heteronuclear diatomic molecule. We focus here on interaction of
Rb($27s$) Rydberg atom with KRb($N=0$) diatomic polar molecule. There's
significant electronic hy... | 10.1088/1367-2630/17/1/013021 |
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