date timestamp[us] | 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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2021-06-07T00:00:00 | A generative model for molecule generation based on chemical reaction trees | Dai Hai Nguyen, Koji Tsuda | Deep generative models have been shown powerful in generating novel molecules
with desired chemical properties via their representations such as strings,
trees or graphs. However, these models are limited in recommending synthetic
routes for the generated molecules in practice. We propose a generative model
to generate... | 10.1063/5.0076749 | |
2003-11-25T00:00:00 | Dissociation and Decay of Ultra-cold Sodium Molecules | T. Mukaiyama, J. R. Abo-Shaeer, K. Xu, J. K. Chin, W. Ketterle | The dissociation of ultracold molecules is studied by ramping an external
magnetic field through a Feshbach resonance. The observed dissociation energy
shows non-linear dependence on the ramp speed and directly yields the strength
of the atom-molecule coupling. In addition, inelastic molecule-molecule and
molecule-atom... | 10.1103/PhysRevLett.92.180402 | |
2021-09-03T00:00:00 | IMG2SMI: Translating Molecular Structure Images to Simplified Molecular-input Line-entry System | Daniel Campos, Heng Ji | Like many scientific fields, new chemistry literature has grown at a
staggering pace, with thousands of papers released every month. A large portion
of chemistry literature focuses on new molecules and reactions between
molecules. Most vital information is conveyed through 2-D images of molecules,
representing the unde... | null | |
2003-06-27T00:00:00 | Orientational orders in binary mixtures of hard HGO molecules | Xin Zhou, Hu Chen, Mitsumasa Iwamoto | studied liquid crystal phases of binary mixtures of non-spherical molecules.
The components of the mixtures are two kinds of hard Gaussian overlap (HGO)
molecules, one kind of molecules with a small molecular-elongation parameter
(small HGO molecules) cannot form stable liquid crystal phase in bulk, and
other with a la... | 10.1063/1.1634954 | |
2015-09-28T00:00:00 | Pulling short DNA molecules having defects on different locations | Amar Singh, Navin Singh | We present a study on the role of defects on the stability of short DNA
molecules. We consider short DNA molecules (16 base pairs) and investigate the
thermal as well as mechanical denaturation of these molecules in the presence
of defects that occurs anywhere in the molecule. For the investigation, we
consider four di... | Phys. Rev. E, v92, p03270, 2015 | 10.1103/PhysRevE.92.032703 |
2017-02-27T00:00:00 | On the molecules of numerical semigroups, Puiseux monoids, and Puiseux algebras | Felix Gotti, Marly Gotti | A molecule is a nonzero non-unit element of an integral domain (resp.,
commutative cancellative monoid) having a unique factorization into
irreducibles (resp., atoms). Here we study the molecules of Puiseux monoids as
well as the molecules of their corresponding semigroup algebras, which we call
Puiseux algebras. We be... | Numerical Semigroups (Editors: V. Barucci, S. T. Chapman, M.
D'Anna, and R. Froberg), Springer INdAM Series, Vol. 40, Switzerland, 2020 | null |
2017-10-03T00:00:00 | Electronic structure of ultralong-range Rydberg pentaatomic molecules with two polar diatomic molecules | Javier Aguilera-Fernández, H. R. Sadeghpour, Peter Schmelcher, Rosario González-Férez | We explore the electronic structure of ultralong-range pentaatomic Rydberg
molecules from a merger of a Rydberg atom and two ground state heteronuclear
diatomic molecules. Our focus is on the interaction of Rb($23s$) and Rb($n=20$,
$l\ge 3$) Rydberg states with ground and rotationally excited KRb diatomic
polar molecul... | Phys. Rev. A 96, 052509 (2017) | 10.1103/PhysRevA.96.052509 |
2019-12-26T00:00:00 | Soliton molecules in Sharma-Tasso-Olver-Burgers equation | Zhaowen Yan, Senyue Lou | Soliton molecules have been experimentally discovered in optics and
theoretically investigated for coupled systems. This paper is concerned with
the formation of soliton molecules by the resonant mechanism for a noncoupled
system, the Sharma-Tasso-Olver-Burgers (STOB) equation. In terms of introducing
velocity resonanc... | null | |
2020-05-16T00:00:00 | Probabilistic Optically-Selective Single-molecule Imaging Based Localization Encoded (POSSIBLE) Microscopy for Ultra-superresolution Imaging | Partha Pratim Mondal | To be able to resolve molecular-clusters it is crucial to access vital
informations (such as, molecule density and cluster-size) that are key to
understand disease progression and the underlying mechanism. Traditional
single-molecule localization microscopy (SMLM) techniques use molecules of
variable sizes (as determin... | 10.1371/journal.pone.0242452 | |
2021-04-23T00:00:00 | Evidence for association of triatomic molecule in ultracold $^{23}$Na$^{40}$K and $^{40}$K mixture | Huan Yang, Xin-Yao Wang, Zhen Su, Jin Cao, De-Chao Zhang, Jun Rui, Bo Zhao, Chun-Li Bai, Jian-Wei Pan | Ultracold assembly of diatomic molecules has enabled great advances in
controlled chemistry, ultracold chemical physics, and quantum simulation with
molecules. Extending the ultracold association to triatomic molecules will
offer many new research opportunities and challenges in these fields. A
possible approach is to ... | Nature 602, 229 (2022) | 10.1038/s41586-021-04297-2 |
2012-08-20T00:00:00 | Exciton Binding Energy in small organic conjugated molecule | Pabitra K. Nayak | For small organic conjugated molecules the exciton binding energy can be
calculated treating molecules as conductor, and is given by a simple relation
BE \approx e2/(4{\pi}{\epsilon}0{\epsilon}R), where {\epsilon} is the
dielectric constant and R is the equivalent radius of the molecule. However, if
the molecule deviat... | null | |
2012-11-08T00:00:00 | Arrangement of DOBAMBC molecules inside the capsule on change of the molecule's inclination on the border of the capsule investigated by the molecular dynamics method | M. A. Korshunov | The method of molecular dynamics is used to investigate the distribution of
DOBAMBC molecules in a capsule with the fixed border layer. Change of an
arrangement of molecules in smectic layers depending on an inclination of
molecules on border is considered. | null | |
2004-07-08T00:00:00 | Microwave traps for cold polar molecules | D. DeMille, D. R. Glenn, J. Petricka | We discuss the possibility of trapping polar molecules in the standing-wave
electromagnetic field of a microwave resonant cavity. Such a trap has several
novel features that make it very attractive for the development of ultracold
molecule sources. Using commonly available technologies, microwave traps can be
built wit... | 10.1140/epjd/e2004-00163-6 | |
2017-12-29T00:00:00 | Competition of Chiroptical Effect Caused by Nanostructure and Chiral Molecules | Tong Wu, Jun Ren, Rongyao Wang, Xiangdong Zhang | The theory to calculate circular dichroism (CD) of chiral molecules in a
finite cluster with arbitrarily disposed objects has been developed by means of
T-matrix method. The interactions between chiral molecules and nanostructures
have been investigated. Our studies focus on the case of chiral molecules
inserted into p... | J. Phys. Chem. C 2014 | null |
2020-07-01T00:00:00 | Photoassociation of ultracold long-range polyatomic molecules | Marko Gacesa, Jason N. Byrd, Jonathan Smucker, John A. Montgomery, Jr., Robin Côté | We explore the feasibility of optically forming long-range tetratomic and
larger polyatomic molecules in their ground electronic state from ultracold
pairs of polar molecules aligned by external fields. Depending on the relative
orientation of the interacting diatomic molecules, we find that a tetratomic
can be formed ... | Phys. Rev. Research 3, 023163 (2021) | 10.1103/PhysRevResearch.3.023163 |
2022-11-05T00:00:00 | Chaotic internal dynamics of dissipative optical soliton molecules | Youjian Song, Defeng Zou, Omri Gat, Minglie Hu, Philippe Grelu | When a laser cavity supports the propagation of several ultrashort pulses,
these pulses interact and can form compact bound states called soliton
molecules. Soliton molecules are fascinating objects of nonlinear science,
which present striking analogies with their matter molecules counterparts. The
soliton pair, compos... | null | |
2001-06-12T00:00:00 | Driving current through single organic molecules | J. Reichert, R. Ochs, D. Beckmann, H. B. Weber, M. Mayor, H. v. Loehneysen | We investigate electronic transport through two types of conjugated
molecules. Mechanically controlled break-junctions are used to couple thiol
endgroups of single molecules to two gold electrodes. Current-voltage
characteristics (IVs) of the metal-molecule-metal system are observed. These
IVs reproduce the spatial sym... | Phys. Rev. Lett. 88, 176804 (2002) | 10.1103/PhysRevLett.88.176804 |
2006-11-02T00:00:00 | Collisional decay of 87Rb Feshbach molecules at 1005.8 G | N. Syassen, T. Volz, S. Teichmann, S. Dürr, G. Rempe | We present measurements of the loss-rate coefficients K_am and K_mm caused by
inelastic atom-molecule and molecule-molecule collisions. A thermal cloud of
atomic 87Rb is prepared in an optical dipole trap. A magnetic field is ramped
across the Feshbach resonance at 1007.4 G. This associates atom pairs to
molecules. A m... | Phys. Rev. A 74, 062706 (2006) | 10.1103/PhysRevA.74.062706 |
2008-09-23T00:00:00 | Ultracold Feshbach Molecules | Francesca Ferlaino, Steven Knoop, Rudolf Grimm | In this Chapter, we give an introduction into experiments with Feshbach
molecules and their applications. In particular, we discuss the various
creation and detection methods, and the internal-state manipulation of such
molecules. We highlight two topics, namely Feshbach molecules in the halo
regime and the application... | null | |
2009-03-18T00:00:00 | Collisions of bosonic ultracold polar molecules in microwave traps | Alexander V. Avdeenkov | The collisions between linear polar molecules, trapped in a microwave field
with circular polarization, are theoretically analyzed. The microwave trap
suggested by DeMille \cite{DeMille} seems to be rather advantageous in
comparison with other traps. Here we have demonstrated that the microwave trap
can provide a succe... | 10.1088/1367-2630/11/5/055016 | |
2009-04-25T00:00:00 | Formation and interactions of cold and ultracold molecules: new challenges for interdisciplinary physics | Olivier Dulieu, Carlo Gabbanini | Progress on researches in the field of molecules at cold and ultracold
temperatures is reported in this review. It covers extensively the experimental
methods to produce, detect and characterize cold and ultracold molecules
including association of ultracold atoms, deceleration by external fields and
kinematic cooling.... | 10.1088/0034-4885/72/8/086401 | |
2011-03-15T00:00:00 | Infrared Spectra of Dehydrogenated Carbon Molecules | S. Kuzmin, W. W. Duley | The detection of fullerene molecules in a variety of astrophysical
environments suggests that smaller dehydrogenated carbon molecules may also be
present in these sources. One of these is planar C24 which has been shown to be
more stable than the cage fullerene with the same number of carbon atoms. To
facilitate search... | null | |
2011-12-02T00:00:00 | Dipole Interaction Mediated Laser Cooling of Polar Molecules to Ultra-cold Temperatures | Sebastian D. Huber, Hans Peter Büchler | We present a method to design a finite decay rate for excited rotational
states in polar molecules. The setup is based on a hybrid system of polar
molecules with atoms driven into a Rydberg state. The atoms and molecules are
coupled via the strong dipolar exchange interaction between two rotation levels
of the polar mo... | Phys. Rev. Lett, 108 193006 (2012) | 10.1103/PhysRevLett.108.193006 |
2019-02-01T00:00:00 | An Optical Tweezer Array of Ultracold Molecules | Loïc Anderegg, Lawrence W. Cheuk, Yicheng Bao, Sean Burchesky, Wolfgang Ketterle, Kang-Kuen Ni, John M. Doyle | Arrays of single ultracold molecules promise to be a powerful platform for
many applications ranging from quantum simulation to precision measurement.
Here we report on the creation of an optical tweezer array of single ultracold
CaF molecules. By utilizing light-induced collisions during the laser cooling
process, we ... | 10.1126/science.aax1265 | |
2014-11-13T00:00:00 | The Behavior of Benzene Confined in Single Wall Carbon Nanotube | Yu. D. Fomin, E. N. Tsiok, V. N. Ryzhov | We present the molecular dynamics study of benzene molecules confined into
the single wall carbon nanotube. The local structure and orientational ordering
of benzene molecules are investigated. It is found that the molecules mostly
group in the middle distance from the axe of the tube to the wall. The
molecules located... | null | |
2021-05-07T00:00:00 | Contribution of internal degree of freedom of soft molecules to Soret effect | Takeaki Araki, Chikakiyo Natsumi | We studied the Soret effect in binary dimer-monomer mixtures using
non-equilibrium molecular dynamics simulations and investigated the pure
contribution of the internal degree of freedom of flexible molecules to the
Soret effect. We observed that the thermal diffusion factor tends to decrease
and change its sign as the... | Phys. Rev. E 103, 042611 (2021) | 10.1103/PhysRevE.103.042611 |
2013-03-29T00:00:00 | Modeling pre-biotic self-organization: The chemical dynamics of autocatalytic networks | Varun Giri | In this thesis we present a mathematical model describing the population
dynamics of molecules in an artificial chemistry where large molecules can be
produced by successive ligation of pairs of smaller molecules. The chemistry
contains a large number of spontaneous reactions of which a small subset could
be catalyzed ... | null | |
2021-09-16T00:00:00 | Molecule-molecule and atom-molecule collisions with ultracold RbCs molecules | Philip D. Gregory, Jacob A. Blackmore, Matthew D. Frye, Luke M. Fernley, Sarah L. Bromley, Jeremy M. Hutson, Simon L. Cornish | Understanding ultracold collisions involving molecules is of fundamental
importance for current experiments, where inelastic collisions typically limit
the lifetime of molecular ensembles in optical traps. Here we present a broad
study of optically trapped ultracold RbCs molecules in collisions with one
another, in rea... | 10.1088/1367-2630/ac3c63 | |
2022-05-25T00:00:00 | Orbital hybridization and electrostatic interaction in a double molecule transistor | Xiao Guo, Qing Yang, Wei Yu, Qiuhao Zhu, Yuwen Cai, Wengang Lu, Sheng Meng, Wenjie Liang | Understanding the intermolecular interactions and utilize these interactions
to effectively control the transport behavior of single molecule is the key
step from single molecule device to molecular circuits1-6. Although many single
molecule detection techniques are used to detect the molecular interaction at
single-mo... | null | |
2011-11-21T00:00:00 | Cold collisions of complex polyatomic molecules | Zhiying Li, Eric J. Heller | We introduce a method for classical trajectory calculations to simulate
collisions between atoms and large rigid asymmetric-top molecules. Using this
method, we investigate the formation of molecule-helium complexes in buffer-gas
cooling experiments at a temperature of 6.5 K for molecules as large as
naphthalene. Our c... | 10.1063/1.3682982 | |
2019-06-12T00:00:00 | A Model to Search for Synthesizable Molecules | John Bradshaw, Brooks Paige, Matt J. Kusner, Marwin H. S. Segler, José Miguel Hernández-Lobato | Deep generative models are able to suggest new organic molecules by
generating strings, trees, and graphs representing their structure. While such
models allow one to generate molecules with desirable properties, they give no
guarantees that the molecules can actually be synthesized in practice. We
propose a new molecu... | null | |
2020-10-30T00:00:00 | Goal directed molecule generation using Monte Carlo Tree Search | Anand A. Rajasekar, Karthik Raman, Balaraman Ravindran | One challenging and essential task in biochemistry is the generation of novel
molecules with desired properties. Novel molecule generation remains a
challenge since the molecule space is difficult to navigate through, and the
generated molecules should obey the rules of chemical valency. Through this
work, we propose a... | null | |
2022-07-31T00:00:00 | Sampling the proteome by emerging single-molecule and mass-spectrometry methods | Michael J. MacCoss, Javier Alfaro, Meni Wanunu, Danielle A. Faivre, Nikolai Slavov | Mammalian cells have about 30,000-fold more protein molecules than mRNA
molecules. This larger number of molecules and the associated larger dynamic
range have major implications in the development of proteomics technologies. We
examine these implications for both liquid chromatography-tandem mass
spectrometry (LC-MS/M... | Nat Methods 20, 339--346 (2023) | 10.1038/s41592-023-01802-5 |
2006-01-24T00:00:00 | DNA entropic elasticity for short molecules attached to beads | Jinyu Li, Philip C. Nelson, M. D. Betterton | Single-molecule experiments in which force is applied to DNA or RNA molecules
have enabled important discoveries of nucleic acid properties and nucleic
acid-enzyme interactions. These experiments rely on a model of the polymer
force-extension behavior to calibrate the experiments; typically the
experiments use the worm... | null | |
2008-08-26T00:00:00 | Magnetic field modification of ultracold molecule-molecule collisions | T. V. Tscherbul, Yu. V. Suleimanov, V. Aquilanti, R. V. Krems | We present an accurate quantum mechanical study of molecule-molecule
collisions in the presence of a magnetic field. The work focusses on the
analysis of elastic scattering and spin relaxation in collisions of
O2(3Sigma_g) molecules at cold (~0.1 K) and ultracold (~10^{-6} K)
temperatures. Our calculations show that ma... | New J. Phys. 11, 055021 (2009) | 10.1088/1367-2630/11/5/055021 |
2012-11-28T00:00:00 | Detecting high density ultracold molecules using atom-molecule collision | Jun-Ren Chen, Cheng-Yang Kao, Hung-Bin Chen, Yi-Wei Liu | Utilizing single-photon photoassociation, we have achieved ultracold rubidium
molecules with a high number density that provides a new efficient approach
toward molecular quantum degeneracy. A new detection mechanism for ultracold
molecule utilizing the inelastic atom-molecule collision is demonstrated. The
resonant co... | 10.1088/1367-2630/15/4/043035 | |
1998-02-03T00:00:00 | Comparison of tunneling through molecules with Mott-Hubbard and with dimerization gaps | Julien Favand, Frederic Mila | In order to study the tunneling of electrons through an interacting, 1D,
dimerized molecule connected to leads, we consider the persistent current in a
ring embedding this molecule. We find numerically that, for spinless fermions,
a molecule with a gap mostly due to interactions, i.e. a Mott-Hubbard gap,
gives rise to ... | 10.1007/s100510050252 | |
2004-11-10T00:00:00 | Observation of Feshbach-like resonances in collisions between ultracold molecules | C. Chin, T. Kraemer, M. Mark, J. Herbig, P. Waldburger, H. -C. Naegerl, R. Grimm | We observe magnetically tuned collision resonances for ultracold Cs2
molecules stored in a CO2-laser trap. By magnetically levitating the molecules
against gravity, we precisely measure their magnetic moment. We find an avoided
level crossing which allows us to transfer the molecules into another state. In
the new stat... | Phys.Rev.Lett.94:123201,2005 | 10.1103/PhysRevLett.94.123201 |
2006-07-23T00:00:00 | Ultracold heteronuclear molecules in a 3D optical lattice | C. Ospelkaus, S. Ospelkaus, L. Humbert, P. Ernst, K. Sengstock, K. Bongs | We report on the creation of ultracold heteronuclear molecules assembled from
fermionic 40K and bosonic 87Rb atoms in a 3D optical lattice. Molecules are
produced at a heteronuclear Feshbach resonance both on the attractive and the
repulsive side of the resonance. We precisely determine the binding energy of
the hetero... | Phys. Rev. Lett. 97, 120402 (2006) | 10.1103/PhysRevLett.97.120402 |
2008-07-26T00:00:00 | Non-Local Conductance Modulation by Molecules: STM of Substituted Styrene Heterostructures on H-Terminated Si(100) | Paul G. Piva, Robert A. Wolkow, George Kirczenow | One-dimensional organic heterostructures consisting of contiguous lines of
CF3- and OCH3-substituted styrene molecules on silicon are studied by scanning
tunneling microscopy and ab initio simulation. Dipole fields of OCH3-styrene
molecules are found to enhance conduction through molecules near
OCH3-styrene/CF3-styrene... | 10.1103/PhysRevLett.101.106801 | |
2008-10-07T00:00:00 | Ultracold Heteronuclear Fermi-Fermi Molecules | A. -C. Voigt, M. Taglieber, L. Costa, T. Aoki, W. Wieser, T. W. Hänsch, K. Dieckmann | We report on the first creation of ultracold bosonic heteronuclear molecules
of two fermionic species, 6Li and 40K, by a magnetic field sweep across an
interspecies s-wave Feshbach resonance. This allows us to associate up to
4x10^4 molecules with high efficiencies of up to 50%. Using direct imaging of
the molecules, w... | 10.1103/PhysRevLett.102.020405 | |
2010-07-29T00:00:00 | Dissociative Electron Attachment to Polyatomic Molecules - V : Formic Acid and Propyl Amine | N. Bhargava Ram, E. Krishnakumar | In this paper, we discuss the dissociative electron attachment process in
Formic Acid and Propyl Amine. These are molecules containing more than one
functional group and have low symmetry (Cs group). We measured the kinetic
energy and angular distributions of fragment H^{-} ions from the resonances
observed in these mo... | null | |
2011-04-13T00:00:00 | Single-molecule interfacial electron transfer dynamics manipulated by external electric current | Guofeng Zhang, Liantuan Xiao, Ruiyun Chen, Yan Gao, Xiaobo Wang, Suotang Jia | Interfacial electron transfer (IET) dynamics in 1,1'-dioctadecyl-3, 3, 3',
3'-tetramethylindodicarbocyanine (DiD) dye molecules / indium tin oxide (ITO)
film system have been probed at the ensemble and single-molecule level by
recording the change of fluorescence emission intensity. By comparing the
difference of the e... | 10.1039/C1CP20857H | |
2012-07-11T00:00:00 | Controllable binding of polar molecules and meta-stability of 1-D gases with attractive dipole forces | Jason N. Byrd, John A. Montgomery Jr, Robin Côté | We explore one-dimensional (1-D) samples of ultracold polar molecules with
attractive dipole-dipole interactions and show the existence of a repulsive
barrier due to a strong quadrupole interaction between molecules. This barrier
can stabilize a gas of ultracold KRb molecules and even lead to long-range
wells supportin... | 10.1103/PhysRevLett.109.083003 | |
2012-12-24T00:00:00 | Blinking Molecule Tracking | Andreas Karrenbauer, Dominik Wöll | We discuss a method for tracking individual molecules which globally
optimizes the likelihood of the connections between molecule positions fast and
with high reliability even for high spot densities and blinking molecules. Our
method works with cost functions which can be freely chosen to combine costs
for distances b... | null | |
2014-01-27T00:00:00 | A proposal for sympathetically cooling neutral molecules using cold ions | F. Robicheaux | We describe a method for cooling neutral molecules that have magnetic and
electric dipole moments using collisions with cold ions. An external magnetic
field is used to split the ground rovibrational energy levels of the molecule.
The highest energy state within the ground rovibrational manifold increases in
energy as ... | Phys. Rev. A 89, 062701 (2014) | 10.1103/PhysRevA.89.062701 |
2015-10-07T00:00:00 | Adiabatic field-free alignment of asymmetric top molecules with an optical centrifuge | A. Korobenko, V. Milner | We use an optical centrifuge to align asymmetric top $\mathrm{SO_2}$
molecules by adiabatically spinning their most polarizable O-O axis. The
effective centrifugal potential in the rotating frame confines sulfur atoms to
the plane of the laser-induced rotation, leading to the planar molecular
alignment which persists a... | Phys. Rev. Lett. 116, 183001 (2016) | 10.1103/PhysRevLett.116.183001 |
2017-04-28T00:00:00 | Improved spatial separation of neutral molecules | Jens S. Kienitz, Karol Długołecki, Sebastian Trippel, Jochen Küpper | We have developed and experimentally demonstrated an improved electrostatic
deflector for the spatial separation of molecules according to their
dipole-moment-to-mass ratio. The device features a very open structure that
allows for significantly stronger electric fields as well as for stronger
deflection without molecu... | J. Chem. Phys. 147, (2017) | 10.1063/1.4991479 |
2009-11-14T00:00:00 | Rotational States of Magnetic Molecules | E. M. Chudnovsky, D. A. Garanin | We study a magnetic molecule that exhibits spin tunneling and is free to
rotate about its anisotropy axis. Exact low-energy eigenstates of the molecule
that are superpositions of spin and rotational states are obtained. We show
that parameter $\alpha = 2(\hbar S)^2/(I\Delta)$ determines the ground state of
the molecule... | Physical Review B 81, 214423 (2010) [5 pages] | 10.1103/PhysRevB.81.214423 |
2007-09-19T00:00:00 | Vibrational energy transfer in ultracold molecule - molecule collisions | Goulven Quéméner, Naduvalath Balakrishnan, Roman V. Krems | We present a rigorous study of vibrational relaxation in p-H2 + p-H2
collisions at cold and ultracold temperatures and identify an efficient
mechanism of ro-vibrational energy transfer. If the colliding molecules are in
different rotational and vibrational levels, the internal energy may be
transferred between the mole... | Phys. Rev. A 77, 030704(R) (2008) | 10.1103/PhysRevA.77.030704 |
2016-11-27T00:00:00 | Nondestructive Detection of Polar Molecules via Rydberg Atoms | Martin Zeppenfeld | A highly sensitive, general, and preferably nondestructive technique to
detect polar molecules would greatly advance a number of fields, in particular
quantum science with cold and ultracold molecules. Here, we propose using
resonant energy transfer between molecules and Rydberg atoms to detect
molecules. Based on an e... | Europhys. Lett. 118 13002 (2017) | 10.1209/0295-5075/118/13002 |
2018-03-26T00:00:00 | Active Colloidal Molecules | Hartmut Löwen | Like ordinary molecules are composed of atoms, colloidal molecules consist of
several species of colloidal particles tightly bound together. If one of these
components is self-propelled or swimming, novel "active colloidal molecules"
emerge. Active colloidal molecules exist on various levels such as
"homonuclear", "het... | EPL 121, 58001 (2018) | 10.1209/0295-5075/121/58001 |
2019-06-21T00:00:00 | Quantum Zeno-based Detection and State Engineering of Ultracold Polar Molecules | Amit Jamadagni, Silke Ospelkaus, Luis Santos, Hendrik Weimer | We present and analyze a toolbox for the controlled manipulation of ultracold
polar molecules, consisting of detection of molecules, atom-molecule
entanglement, and engineering of dissipative dynamics. Our setup is based on
fast chemical reactions between molecules and atoms leading to a quantum
Zeno-based collisional ... | Phys. Rev. Research 3, 033208 (2021) | 10.1103/PhysRevResearch.3.033208 |
2019-06-26T00:00:00 | A general Zeeman slower for type-II transitions and polar molecules | Qian Liang, Wenhao Bu, Yuhe Zhang, Tao Chen, Bo Yan | We proposed a general Zeeman slower scheme applicable to the majority of the
laser-coolable molecules. Different from previous schemes, the key idea of our
scheme lies in that the compensation of the detuning with the magnetic field is
done for the repumping laser instead of the cooling laser. Only atoms or
molecules w... | Phys. Rev. A 100, 053402 (2019) | 10.1103/PhysRevA.100.053402 |
2021-02-11T00:00:00 | Single Molecule Mixture: A Concept in Polymer Science | Yu Tang | In theory, there exist two extreme forms of substances: pure form and
single-molecule mixture form. Single-molecule mixture form contains a mixture
of molecules that have molecularly different structures. This elusive form has
not yet been explored. Herein, we report a study of single molecule mixture
state by a combin... | null | |
2022-07-15T00:00:00 | BaF molecules in neon ice: trapping, spectroscopy and optical control of electron spins | Samuel J. Li, Harish D. Ramachandran, Rhys Anderson, Amar C. Vutha | We have trapped BaF molecules in neon ice, and used laser-induced
fluorescence spectroscopy to map out optical transitions in the trapped
molecules. Our measurements show that the neon lattice does not significantly
perturb certain optical transitions in the trapped molecules. We used one of
these transitions to polari... | null | |
2005-10-04T00:00:00 | Two-probe theory of scanning tunneling microscopy of single molecules: Zn(II)-etioporphyrin on alumina | John Buker, George Kirczenow | We explore theoretically the scanning tunneling microscopy of single
molecules on substrates using a framework of two local probes. This framework
is appropriate for studying electron flow in tip/molecule/substrate systems
where a thin insulating layer between the molecule and a conducting substrate
transmits electrons... | 10.1103/PhysRevB.72.205338 | |
2011-03-30T00:00:00 | Laser cooling of a diatomic molecule | E. S. Shuman, J. F. Barry, D. DeMille | It has been roughly three decades since laser cooling techniques produced
ultracold atoms, leading to rapid advances in a vast array of fields.
Unfortunately laser cooling has not yet been extended to molecules because of
their complex internal structure. However, this complexity makes molecules
potentially useful for ... | Nature 467, 820-823 (2010) | 10.1038/nature09443 |
2012-05-09T00:00:00 | Cavity-meidated collisionless sympathetic cooling of molecules with atoms | Guangjiong Dong, Chang Wang, Weiping Zhang | Cooling a range of molecules to ultracold temperatures (<1 mK) is a difficult
but important challenge in molecular physics and chemistry. Collective cavity
cooling of molecules is a promising method that does not rely on molecular
energy level and thus can be applied to all molecules in principle. However,
the initial ... | null | |
2016-06-23T00:00:00 | Molecules associated to Hardy spaces with pointwise variable anisotropy | Víctor Almeida, Jorge J. Betancor, Lourdes Rodríguez-Mesa | In this paper we introduce molecules associated to Hardy spaces with
pointwise variable anisotropy, and prove that each molecule can be represented
as a sum of atoms. | null | |
2018-06-15T00:00:00 | Theory of chemical evolution of molecule compositions in the universe, in the Miller-Urey experiment and the mass distribution of interstellar and intergalactic molecules | Stuart A. Kauffman, David P. Jelenfi, Gabor Vattay | Chemical evolution is essential in understanding the origins of life. We
present a theory for the evolution of molecule masses and show that small
molecules grow by random diffusion and large molecules by a preferential
attachment process leading eventually to life's molecules. It reproduces
correctly the distribution ... | Journal of Theoretical Biology 2019 | null |
2020-10-05T00:00:00 | MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization | Tianfan Fu, Cao Xiao, Xinhao Li, Lucas M. Glass, Jimeng Sun | Molecule optimization is a fundamental task for accelerating drug discovery,
with the goal of generating new valid molecules that maximize multiple drug
properties while maintaining similarity to the input molecule. Existing
generative models and reinforcement learning approaches made initial success,
but still face di... | null | |
2021-10-15T00:00:00 | Growth modes of partially fluorinated organic molecules on amorphous silicon dioxide | Mila Miletic, Karol Palczynski, Joachim Dzubiella | We study the influence of fluorination on nucleation and growth of the
organic para-sexiphenyl molecule (p-6P) on amorphous silicon dioxide
($\alpha$-SiO$_2$) by means of atomistically resolved classical molecular
dynamics computer simulations. We use a simulation model that mimics the
experimental deposition from the ... | null | |
1994-09-06T00:00:00 | A simple approach to the correlation of rotovibrational states in four-atomic molecules | N. Manini, S. Oss | The problem of correlation between quantum states of four-atomic molecules in
different geometrical configurations is reviewed in detail. A general, still
simple rule is obtained which allows one to correlate states of a linear
four-atomic molecule with those of any kind of non-linear four-atomic molecule. | Z. Phys. D 32, 85 (1994) | 10.1007/BF01425928 |
1998-10-15T00:00:00 | Quantum Theory of Chiral Interactions in Cholesteric Liquid Crystals | A. S. Issaenko, A. B. Harris, T. C. Lubensky | We study the effective chiral interaction between molecules arising from
quantum dispersion interactions within a model in which a) the dominant excited
states of a molecule form a band whose width is small compared to the average
excitation energy and b) biaxial orientational correlation between adjacent
molecules can... | null | |
2005-12-02T00:00:00 | Slow Vibrations in Transport through Molecules | Tero T. Heikkila, Wolfgang Belzig | We show how one can measure the signal from slow jumps of a single molecule
between metastable positions using a setup where the molecule is fixed to one
lead, and one of the coupling strengths is controlled externally. Such a
measurement yields information about slow processes deforming the molecule in
times much long... | Nano Lett. 5, 2088 (2005) | 10.1021/nl051453a |
2006-03-09T00:00:00 | Signatures of Molecular Magnetism in Single-Molecule Transport Spectroscopy | Moon-Ho Jo, Jacob E. Grose, Kanhayalal Baheti, Mandar M. Deshmukh, Jennifer J. Sokol, Evan M. Rumberger, David N. Hendrickson, Jeffrey R. Long, Hongkun Park, D. C. Ralph | Single-molecule transistors provide a unique experimental tool to investigate
the coupling between charge transport and the molecular degrees of freedom in
individual molecules. One interesting class of molecules for such experiments
are the single-molecule magnets, since the intramolecular exchange forces
present in t... | 10.1021/nl061212i | |
2006-06-21T00:00:00 | Molecular Self-Assembly of Jointed Molecules on a Metallic Substrate: From Single Molecule to Monolayer | T. Zambelli, S. Goudeau, J. Lagoute, A. Gourdon, X. Bouju, S. Gauthier | Because of its promising contribution to the bottom-up approach for
nanofabrication of complex molecular architectures, self-organization is widely
studied nowadays. Numerous studies have tackled supramolecular chirality or
low-dimensional molecular nanostructures using in most cases small and rigid
molecules adsorbed ... | null | |
2006-07-31T00:00:00 | Dependence of Single Molecule Junction Conductance on Molecular Conformation | Latha Venkataraman, Jennifer E. Klare, Colin Nuckolls, Mark S. Hybertsen, Michael L. Steigerwald | The conductance of a single metal-molecule-metal junction depends critically
on the conformations of the molecule. In the simple case of a biphenyl, two
phenyl rings linked together by a single C-C bond, the conductance is expected
to depend on the relative twist angle between the two rings, with the planar
conformatio... | 10.1038/nature05037 | |
2007-04-20T00:00:00 | Prospects for making polar molecules with microwave fields | Svetlana Kotochigova | We propose a new mechanism to produce ultracold polar molecules with
microwave fields. The proposed mechanism converts trapped ultracold atoms of
different species into vibrationally excited molecules by a single microwave
transition and entirely depends on the existence of a permanent dipole moment
in the molecules. A... | 10.1103/PhysRevLett.99.073003 | |
2007-10-07T00:00:00 | Rotation of C60 in a single-molecule contact | N. Neel, L. Limot, J. Kroeger, R. Berndt | The orientation of individual C60 molecules adsorbed on Cu(100) is reversibly
switched when the tip of a scanning tunneling microscope is approached to
contact the molecule. The probability of switching rises sharply upon
displacing the tip beyond a threshold. A mechanical mechanism is suggested to
induce the rotation ... | 10.1103/PhysRevB.77.125431 | |
2007-12-19T00:00:00 | Strong Correlations and Fickian Water Diffusion in Narrow Carbon Nanotubes | Biswaroop Mukherjee, Prabal K. Maiti, Chandan Dasgupta, A. K. Sood | We have used atomistic molecular dynamics (MD) simulations to study the
structure and dynamics of water molecules inside an open ended carbon nanotube
placed in a bath of water molecules. The size of the nanotube allows only a
single file of water molecules inside the nanotube. The water molecules inside
the nanotube s... | Journal of Chemical Physics, 126, 124704 (2007) | 10.1063/1.2565806 |
2008-03-06T00:00:00 | Preparation and manipulation of molecules for fundamental physics tests | M. R. Tarbutt, J. J. Hudson, B. E. Sauer, E. A. Hinds | This paper is a chapter from an upcoming book on cold molecule physics. In it
we describe techniques for the preparation and manipulation of cold molecules.
We further describe techniques for applying said cold molecules to tests of
fundamental physics. | null | |
2011-05-10T00:00:00 | Rydberg atom mediated polar molecule interactions: a tool for molecular-state conditional quantum gates and individual addressability | Elena Kuznetsova, Seth T. Rittenhouse, Hossein R. Sadeghpour, Susanne F. Yelin | We study the possibility to use interaction between a polar molecule in the
ground electronic and vibrational state and a Rydberg atom to construct
two-qubit gates between molecular qubits and to coherently control molecular
states. A polar molecule within the electron orbit in a Rydberg atom can either
shift the Rydbe... | 10.1039/C1CP21476D | |
2011-10-17T00:00:00 | The origin of large molecules in primordial autocatalytic reaction networks | Varun Giri, Sanjay Jain | Large molecules such as proteins and nucleic acids are crucial for life, yet
their primordial origin remains a major puzzle. The production of large
molecules, as we know it today, requires good catalysts, and the only good
catalysts we know that can accomplish this task consist of large molecules.
Thus the origin of l... | 10.1371/journal.pone.0029546 | |
2013-03-25T00:00:00 | Geometrical terms in the effective Hamiltonian for rotor molecules | Ian G. Moss | An analogy between asymmetric rotor molecules and anisotropic cosmology can
be used to calculate new centrifugal distortion terms in the effective
potential of asymmetric rotor molecules which have no internal 3-fold symmetry.
The torsional potential picks up extra $\cos\alpha$ and $\cos2\alpha$
contributions, which ar... | null | |
2013-06-04T00:00:00 | Manipulation of Molecules with Electromagnetic Fields | Mikhail Lemeshko, Roman V. Krems, John M. Doyle, Sabre Kais | The goal of the present article is to review the major developments that have
led to the current understanding of molecule-field interactions and
experimental methods for manipulating molecules with electromagnetic fields.
Molecule-field interactions are at the core of several, seemingly distinct,
areas of molecular ph... | Molecular Physics 111, 1648 (2013) | 10.1080/00268976.2013.813595 |
2015-02-13T00:00:00 | Formation of Ultracold NaRb Feshbach Molecules | Fudong Wang, Xiaodong He, Xiaoke Li, Bing Zhu, Jun Chen, Dajun Wang | We report the creation of ultracold bosonic $^{23}$Na$^{87}$Rb Feshbach
molecules via magneto-association. By ramping the magnetic field across an
interspecies Feshbach resonance, at least 4000 molecules can be produced out of
the near degenerate ultracold mixture. Fast loss due to inelastic atom-molecule
collisions is... | New J. Phys. 17 035003(2015) | 10.1088/1367-2630/17/3/035003 |
2017-01-05T00:00:00 | Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks | Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller | In de novo drug design, computational strategies are used to generate novel
molecules with good affinity to the desired biological target. In this work, we
show that recurrent neural networks can be trained as generative models for
molecular structures, similar to statistical language models in natural
language process... | null | |
2017-12-20T00:00:00 | Terahertz dynamics of electron-vibron coupling in single molecules with tunable electrostatic potential | Shaoqing Du, Kenji Yoshida, Ya Zhang, Ikutaro Hamada, Kazuhiko Hirakawa | Clarifying electronic and vibronic properties at individual molecule level
provides key insights to future chemistry, nanoelectronics, and quantum
information technologies. The single electron tunneling spectroscopy has been
used to study the charging/discharging process in single molecules. The
obtained information wa... | 10.1038/s41566-018-0241-1 | |
2018-09-26T00:00:00 | Interference in Electron-Molecule Elastic Scattering: s-, p- and d-spherical waves | A. S. Baltenkov, S. T. Manson, A. Z. Msezane | General formulas describing the multiple scattering of electron by polyatomic
molecules have been derived within the framework of the model of
non-overlapping atomic potentials. These formulas are applied to different
carbon molecules, both for fixed-in-space and randomly oriented molecules. | null | |
2014-10-11T00:00:00 | Simple hydrogen-bearing molecules in translucent molecular clouds | T. Weselak, J. Krełowski | We demonstrate relations between column densities of simple molecules: CH,
CH$^{+}$, H$_{2}$ and OH. The H$_{2}$, CH and OH molecules seem to occupy the
same environments because of tight relations between their column densities. In
contrary to this CH$^{+}$ column density does not correlate with those of other
simple ... | null | |
2012-10-23T00:00:00 | Faddeev Random Phase Approximation applied to molecules | Matthias Degroote | This Ph.D. thesis derives the equations of the Faddeev Random Phase
Approximation (FRPA) and applies the method to a set of small atoms and
molecules. The occurence of RPA instabilities in the dissociation limit is
addressed in molecules and by the study of the Hubbard molecule as a test
system with reduced dimensional... | 10.1140/epjst/e2013-01772-8 | |
2020-05-18T00:00:00 | Inducing the controlled rotation of single o MeO DMBI molecules anchored on Au(111) | Frank Eisenhut, Jörg Meyer, Justus Krüger, Robin Ohmann, Gianaurelio Cuniberti, Francesca Moresco | A key step towards building single molecule machines is to control the
rotation of molecules and nanostructures step by step on a surface. Here, we
used the tunneling electrons coming from the tip of a scanning tunneling
microscope to achieve the controlled directed rotation of complex o-MeO-DMBI
molecules. We studied ... | null | |
2020-08-04T00:00:00 | Entanglement via rotational blockade of MgF molecules in a magic potential | Eunmi Chae | Diatomic polar molecules are one of the most promising platforms of quantum
computing due to their rich internal states and large electric dipole moments.
Here, we propose entangling rotational states of adjacent polar molecules via a
strong electric dipole-dipole interaction. The splitting of 1.27 kHz between
two enta... | Physical Chemistry Chemical Physics 23, 1215 (2021) | 10.1039/D0CP04042H |
2022-02-14T00:00:00 | MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder | Myeonghun Lee, Kyoungmin Min | The ultimate goal of various fields is to directly generate molecules with
desired properties, such as finding water-soluble molecules in drug development
and finding molecules suitable for organic light-emitting diode (OLED) or
photosensitizers in the field of development of new organic materials. In this
respect, thi... | null | |
2022-03-28T00:00:00 | MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design | Yuanqi Du, Tianfan Fu, Jimeng Sun, Shengchao Liu | Molecule design is a fundamental problem in molecular science and has
critical applications in a variety of areas, such as drug discovery, material
science, etc. However, due to the large searching space, it is impossible for
human experts to enumerate and test all molecules in wet-lab experiments.
Recently, with the r... | null | |
2022-08-21T00:00:00 | On the possibility of exploring tip-molecule interactions with STM experiments | Christoph Schiel, Philipp Rahe, Philipp Maass | We present a theory for analyzing residence times of single molecules in a
fixed detection area of a scanning tunneling microscope (STM). The approach is
developed for one-dimensional molecule diffusion and can be extended to two
dimensions by using the same methodology. Explicit results are derived for an
harmonic att... | null | |
2010-02-12T00:00:00 | Applying the extended molecule approach to correlated electron transport: important insight from model calculations | Ioan Baldea, Horst Koppel, Robert Maul, Wolfgang Wenzel | Theoretical approaches of electronic transport in correlated molecules
usually consider an extended molecule, which includes, in addition to the
molecule itself, parts of electrodes. In the case where electron correlations
remain confined within the molecule, and the extended molecule is sufficiently
large, the current... | 10.1063/1.3455056 | |
2021-12-21T00:00:00 | Cooperative molecular structure in polaritonic and dark states | Lorenz S. Cederbaum | An ensemble of identical, intrinsically non-interacting molecules exposed to
quantum light is discussed. Their interaction with the quantum light induces
interactions between the molecules. The resulting hybrid light-matter states
exhibit complex structure even if only a single vibrational coordinate per
molecule is co... | null | |
2002-08-21T00:00:00 | Measurement of the conductance of a hydrogen molecule | R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. van Hemert, J. M. van Ruitenbeek | Recent years have shown steady progress in research towards molecular
electronics [1,2], where molecules have been investigated as switches [3-5],
diodes [6], and electronic mixers [7]. In much of the previous work a Scanning
Tunnelling Microscope was employed to address an individual molecule. As this
arrangement does... | Nature Vol. 419 (2002) 906-909 | 10.1038/nature01103 |
2006-04-07T00:00:00 | Radius and chirality dependent conformation of polymer molecule at nanotube interface | Chenyu Wei | Temperature dependent conformations of linear polymer molecules adsorbed at
carbon nanotube (CNT) interfaces are investigated through molecule dynamics
simulations. Model polyethylene (PE) molecules are shown to have selective
conformations on CNT surface, controlled by atomic structures of CNT lattice
and geometric co... | 10.1021/nl0605770 | |
2006-12-06T00:00:00 | A Mott-like State of Molecules | S. Dürr, T. Volz, N. Syassen, D. M. Bauer, E. Hansis, G. Rempe | We prepare a quantum state where each site of an optical lattice is occupied
by exactly one molecule. This is the same quantum state as in a Mott insulator
of molecules in the limit of negligible tunneling. Unlike previous Mott
insulators, our system consists of molecules which can collide inelastically.
In the absence... | 10.1063/1.2400658 | |
2000-02-08T00:00:00 | Time invariance violation in photon-atom and photon-molecule interactions | V. A. Kuz'menko | A direct experimental proof of very strong T-invariance violation in
interactions of the photons with atoms and molecules exists in the molecular
physics. | null | |
2005-01-05T00:00:00 | Discreteness-Induced Transitions in Autocatalytic Systems | Yuichi Togashi, Kunihiko Kaneko | To study the dynamics of chemical processes, we often adopt rate equations to
observe the change in chemical concentrations. However, when the number of the
molecules is small, the fluctuations cannot be neglected. We often study the
effects of fluctuations with the help of stochastic differential equations.
Chemical... | null | |
2006-09-05T00:00:00 | Dwell time of a Brownian interacting molecule in a cellular microdomain | Adi Taflia, David Holcman | The time spent by an interacting Brownian molecule inside a bounded
microdomain has many applications in cellular biology, because the number of
bounds is a quantitative signal, which can initiate a cascade of chemical
reactions and thus has physiological consequences. In the present article, we
propose to estimate the... | null | |
2006-02-01T00:00:00 | Controlling Polar Molecules in Optical Lattices | S. Kotochigova, E. Tiesinga | We investigate theoretically the interaction of polar molecules with optical
lattices and microwave fields. We demonstrate the existence of frequency
windows in the optical domain where the complex internal structure of the
molecule does not influence the trapping potential of the lattice. In such
frequency windows the... | 10.1103/PhysRevA.73.041405 | |
2007-04-17T00:00:00 | Photonic molecules made of matched and mismatched microcavities: new functionalities of microlasers and optoelectronic components | Svetlana V. Boriskina, Trevor M. Benson, Phillip Sewell | Photonic molecules, named by analogy with chemical molecules, are clusters of
closely located electromagnetically interacting microcavities or "photonic
atoms". As two or several microcavities are brought close together, their
optical modes interact, and a rich spectrum of photonic molecule supermodes
emerges, which de... | Proc. SPIE, vol. 6452, 6452X, Feb. 2007 | 10.1117/12.714344 |
2007-06-30T00:00:00 | Molecular coupling of light with plasmonic waveguides | Anton Kuzyk, Mika Pettersson, J. Jussi Toppari, Tommi K. Hakala, Hanna Tikkanen, Henrik Kunttu, Paivi Torma | We use molecules to couple light into and out of microscale plasmonic
waveguides. Energy transfer, mediated by surface plasmons, from donor molecules
to acceptor molecules over ten micrometer distances is demonstrated. Also
surface plasmon coupled emission from the donor molecules is observed at
similar distances away ... | Optics Express, Vol. 15, Issue 16, pp. 9908-9917, 2007 | 10.1364/OE.15.009908 |
2008-04-14T00:00:00 | A first principles study on organic molecules encapsulated BN nanotubes | Wei He, Zhenyu Li, Jinlong Yang, J. G. Hou | The electronic structures of boron nitride nanotubes (BNNTs) doped by organic
molecules are investigated with density functional theory. Electrophilic
molecule introduces acceptor states in the wide gap of BNNT close to the
valence band edge, which makes the doped system a $p$-type semiconductor.
However, with typical ... | Journal of Chemical Physics 128, 164701-5 (2008) | 10.1063/1.2901026 |
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