Bibliographies thématiques / Weakly Bound Molecules/Complexes

Littérature scientifique sur le sujet « Weakly Bound Molecules/Complexes »

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Publié le 7 septembre 2023

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Articles de revues sur le sujet "Weakly Bound Molecules/Complexes"

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Dimowa, Louiza, Nadia Petrova, Yana Tzvetanova, Ognyan Petrov et Iskra Piroeva. « Structural Features and Thermal Behavior of Ion-Exchanged Clinoptilolite from Beli Plast Deposit (Bulgaria) ». Minerals 12, no 12 (8 décembre 2022) : 1576. http://dx.doi.org/10.3390/min12121576.

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The structural features and the thermal behavior of natural, Na-, Ca-, K-, Mg-, and Cd-exchanged clinoptilolite from the Beli Plast deposit (Bulgaria) were studied. Purified clinoptilolite sample was preliminary prepared and ion-exchanged at 100 °C for six days. DSC-TG analyses were performed for all studied forms. The effects in the DSC curves show differences with temperature due to release of weakly bound H2O molecules and strongly bound ones. The endotherm minima temperatures were between 78 and 115 °C decreasing in the sequence K- < Na- < Natural- < Ca- ≤ Mg- < Cd-clinoptilolite. The hydrate complexes around the exchanged cations also influenced the DSC curves. The cation-coordinating H2O molecules and the non-coordinating ones were determined by XRD structural refinement for all exchanged samples. The H2O molecules of the cation–hydrate complexes are released at higher temperatures than weakly bound ones and affected the DSC curves differently. The structural adjustments made by the Rietveld method, as well as the applied EDS analyzes for the chemical composition of the samples, allowed us to correlate these data to the thermal characteristics of the studied clinoptilolite samples.
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Shaw, Robert A., et J. Grant Hill. « Midbond basis functions for weakly bound complexes ». Molecular Physics 116, no 11 (26 février 2018) : 1460–70. http://dx.doi.org/10.1080/00268976.2018.1440018.

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Kraevsky, Sergey V., Nikolay A. Barinov, Olga V. Morozova, Vladimir V. Palyulin, Alena V. Kremleva et Dmitry V. Klinov. « Features of DNA–Montmorillonite Binding Visualized by Atomic Force Microscopy ». International Journal of Molecular Sciences 24, no 12 (6 juin 2023) : 9827. http://dx.doi.org/10.3390/ijms24129827.

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In the present work, complexes of DNA with nano-clay montmorillonite (Mt) were investigated by means of atomic force microscopy (AFM) under various conditions. In contrast to the integral methods of analysis of the sorption of DNA on clay, AFM allowed us to study this process at the molecular level in detail. DNA molecules in the deionized water were shown to form a 2D fiber network weakly bound to both Mt and mica. The binding sites are mostly along Mt edges. The addition of Mg2+ cations led to the separation of DNA fibers into separate molecules, which bound mainly to the edge joints of the Mt particles according to our reactivity estimations. After the incubation of DNA with Mg2+, the DNA fibers were capable of wrapping around the Mt particles and were weakly bound to the Mt edge surfaces. The reversible sorption of nucleic acids onto the Mt surface allows it to be used for both RNA and DNA isolation for further reverse transcription and polymerase chain reaction (PCR). Our results show that the strongest binding sites for DNA are the edge joints of Mt particles.
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Nesbitt, David J. « High-resolution infrared spectroscopy of weakly bound molecular complexes ». Chemical Reviews 88, no 6 (septembre 1988) : 843–70. http://dx.doi.org/10.1021/cr00088a003.

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Emery, Luke C., et W. Daniel Edwards. « Intermolecular dynamics for weakly bound donor-acceptor complexes ». International Journal of Quantum Chemistry 40, S25 (1991) : 347–58. http://dx.doi.org/10.1002/qua.560400834.

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Varadwaj, Pradeep R. « Does Oxygen Feature Chalcogen Bonding ? » Molecules 24, no 17 (30 août 2019) : 3166. http://dx.doi.org/10.3390/molecules24173166.

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Using the second-order Møller–Plesset perturbation theory (MP2), together with Dunning’s all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound oxygen atom present in a series of 21 prototypical monomer molecules examined does conceive a positive (or a negative) σ-hole. A σ-hole, in general, is an electron density-deficient region on a bound atom M along the outer extension of the R–M covalent bond, where R is the reminder part of the molecule, and M is the main group atom covalently bonded to R. We have also examined some exemplar 1:1 binary complexes that are formed between five randomly chosen monomers of the above series and the nitrogen- and oxygen-containing Lewis bases in N2, PN, NH3, and OH2. We show that the O-centered positive σ-hole in the selected monomers has the ability to form the chalcogen bonding interaction, and this is when the σ-hole on O is placed in the close proximity of the negative site in the partner molecule. Although the interaction energy and the various other 12 characteristics revealed from this study indicate the presence of any weakly bound interaction between the monomers in the six complexes, our result is strongly inconsistent with the general view that oxygen does not form a chalcogen-bonded interaction.
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Ritschel, Thomas, Lutz Zülicke et Philip J. Kuntz. « Cationic Van-der-Waals Complexes : Theoretical Study of Ar2H+ Structure and Stability ». Zeitschrift für Physikalische Chemie 218, no 4 (1 avril 2004) : 377–90. http://dx.doi.org/10.1524/zpch.218.4.377.29196.

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AbstractThe electronic and geometric structure, stability and molecular properties of the cationic van-der-Waals complex Ar2H+ in its ground electronic state are studied by means of two ab-initio quantum-chemical approaches: conventional configuration interaction (multi-reference and coupled-cluster methods) and a diatomics-in-molecules model with ab-initio input data. To ensure consistency between the two approaches, one and the same one-electron atomic basis set (aug-cc-pVTZ by Dunning) is employed in both. The topography of the ground-state potential-energy surface is examined with respect to the nature of the binding and the stability of structures corresponding to stationary points. In accordance with most earlier theoretical work, there are two local minima at linear arrangements: a strongly bound centro-symmetric moiety, (Ar–H–Ar)+, and a weakly bound van-der-Waals complex, Ar···ArH+. These are separated by a low barrier. Only the centro-symmetric molecule is significantly stable (De = 0.68eV) against fragmentation into Ar + ArH+ and should have structural and dynamical relevance. A fairly simple diatomics-in-molecules model taking into account only the few lowest electronic fragment states yields a qualitatively correct description of the ground state but shows quantitative deviations from the more accurate configuration-interaction data in detail. Nevertheless, it should provide a good starting point for the treatment of larger complexes ArnH+ with n > 2.
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Desfrancois, C., H. Abdoul-Carime, C. P. Schulz et J. P. Schermann. « Laser Separation of Geometrical Isomers of Weakly Bound Molecular Complexes ». Science 269, no 5231 (22 septembre 1995) : 1707–9. http://dx.doi.org/10.1126/science.269.5231.1707.

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Gianturco, F. A., G. Delgado-Barrio, O. Roncero et P. Villarreal. « Dynamical coupling and energy transfer in weakly bound molecular complexes ». International Reviews in Physical Chemistry 7, no 1 (janvier 1988) : 1–17. http://dx.doi.org/10.1080/01442358809353203.

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Krupa, Justyna, Maria Wierzejewska et Jan Lundell. « Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen ». Molecules 27, no 2 (13 janvier 2022) : 495. http://dx.doi.org/10.3390/molecules27020495.

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Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitrogen were computationally tracked as well. Similar types of interactions as in the 1:1 complexes were found in the case of the higher stoichiometry complexes. Analysis of the HNCO/N2/Ar spectra after deposition indicates that the 1:1 hydrogen-bonded complex is prevalent in argon matrices with a small amount of the van der Waals structures also present. Upon annealing, complexes of the 1:2 and 2:1 stoichiometry were detected as well.
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Thèses sur le sujet "Weakly Bound Molecules/Complexes"

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Low, Russell John. « High resolution spectroscopy of weakly bound molecular complexes ». Thesis, University of Oxford, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296861.

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Roehrig, Mark August. « Microwave measurements on transition metal and weakly bound molecular complexes ». Diss., The University of Arizona, 1993. http://hdl.handle.net/10150/186164.

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High resolution microwave spectra for the transition metal compounds cobalt tri-carbonyl nitrosyl (Co(CO)₃NO), cyclopentadienyl cobalt di-carbonyl (CpCo(CO)₂), and cyclopentadienyl manganese tri-carbonyl (CpMn(CO)₃) were obtained for the first time using pulsed beam Fourier transform spectroscopy. An oblate symmetric top spectrum was measured for Co(CO)₃NO and the first gas phase value of the cobalt nuclear quadrupole coupling parameter was obtained. The asymmetric top hindered rotor spectrum for CpCo(CO)₂ was measured and a barrier to internal rotation was estimated from the spectrum. Analysis of the prolate symmetric top hyperfine spectrum of CpMn(CO)₃ yielded the first gas phase measurement of the rotational constant and the Mn nuclear quadrupole coupling. High resolution microwave spectra for the iron containing transition metal complexes cyclobutadiene iron tri-carbonyl (CbFe(CO)₃), cyclohexadiene iron tri-carbonyl (C-hexFe(CO)₃) were obtained and a Kraitchman analysis of the isotopic substitution data for the butadiene iron tri-carbonyl (BuFe(CO)₃) is also discussed. Structural parameters for the HCCH-CO were obtained from the various isotopomers for this complex. An analysis of the distortion parameter D(J) yielded an estimation of the binding energy for this weakly bound complex. Analysis of spectra for nitrosyl chloride (NOCl) and chlorine tri-fluoride (ClF₃) yielded the first high resolution low J data sets for these molecules. The quadrupole coupling data are interpreted using the Townes-Dailey model for quadrupole coupling and an improved ground state structure for ClF₃ was obtained. Microwave spectra reported here were obtained using a pulsed beam Fourier transform microwave spectrometer constructed at the University of Arizona. The design is similar to original Flygare-Balle apparatus with many modifications for improving signal sensitivity and data acquisition.
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Goodwin, E. J. « An investigation of the rotational spectra of weakly bound complexes ». Thesis, University of Exeter, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373819.

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Lv, Dingding <1992&gt. « Non-covalent interactions in weakly bound molecular complexes : a high-resolution rotational spectroscopy study ». Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2022. http://amsdottorato.unibo.it/10095/7/Dingding%20Lv%20Thesis%202022-03-21.pdf.

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My research interests during my doctoral years have been focused on high resolution rotational studies of molecules and weakly bound molecular complexes. Information on the molecular structure, internal motions and intermolecular interactions that can be obtained by applying suitable theoretical models to the analysis of these unusually complex spectra allows the determination and understanding of the driving forces involved in formation of the molecular complex. In this way, many types of non-covalent interactions have been characterized, from pure van der Waals interactions in complexes of rare gases to moderate-strength and weak hydrogen bonds (HBs) and to the most recent halogen bonds, pnicogen4 or chalcogen bonds. In this thesis, we first introduce the theory of rotational spectroscopy, including that of the asymmetrical rotor, the effects of centrifugal distortion, nuclear quadrupole coupling effects end those of internal motions In the second part, we introduce the experimental apparatuses that were used and related theoretical knowledge. In the third part, chloropentafluorobenzene (C6F5Cl) and bromopentafluorobenzene (C6F5Br) are chosen as case studies to investigate the effect of perfluorination on the molecular structure and electronic properties.In the fourth and fifth parts, we discuss the 1:1 complexes of acrolein-methanol and acrolein-ethanol. In chapter six to eight I report the results on the microwave detection and analysis of the 1:1 complexes of dimethyl sulfoxide (DMSO) with water, methanol and ethanol, respectively, in the gas phase.
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López, José G. « Theoretical studies of the dynamics and spectroscopy of weakly bound systems ». The Ohio State University, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592.

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Brown, D. F. R. « Quantum simulations of weakly bound molecules ». Thesis, University of Cambridge, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597004.

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This thesis is concerned with the computational simulation of weakly bound molecules. Two general methods of producing potential energy surfaces, Neural Networks and Gaussian processes, are described and evaluated. The Neural Network method is used to generate potential functions for HF-HCI, H2-HF and H2-HCI from good quality ab initio data. These surfaces are used by the diffusion Monte Carlo algorithm to solve the vibrational Schrödinger equation for the ground state of the above clusters. In addition, the DMC method is used in a size selective study of the N+2-Hen system. Good agreement is obtained with previous theoretical calculations and with the small amount of experimental data available and it is hoped that the predictions made will aid future studies of these clusters. The combined ab initio-Neural-DMC approach is shown to be an efficient method of studying weakly bound molecules and as such will prove to be a useful step towards understanding the structure and bonding of these systems.
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Krause, Paul James. « Vibrational predissociation in weakly bound molecules ». Thesis, University College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313784.

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Peebles, Sean Andrew. « Weakly bound complexes : experiments and models ». Thesis, University of Exeter, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.294475.

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Tantirungrotechai, Yuthana. « Theoretical studies of weakly bound complexes ». Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.624299.

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Skouteris, Dimitris. « Structure and dynamics of weakly bound complexes ». Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.301422.

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Livres sur le sujet "Weakly Bound Molecules/Complexes"

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NATO Advanced Research Workshop on Structure and Dynamics of Weakly Bound Molecular Complexes (1986 Acquafredda di Maratea, Italy). Structure and dynamics of weakly bound molecular complexes. Dordrecht : D. Reidel Pub. Co., 1987.

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Weber, Alfons, dir. Structure and Dynamics of Weakly Bound Molecular Complexes. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1.

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Weber, Alfons. Structure and Dynamics of Weakly Bound Molecular Complexes. Springer Netherlands, 2013.

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Weber, Alfons. Structure and Dynamics of Weakly Bound Molecular Complexes. Springer, 2012.

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Chapitres de livres sur le sujet "Weakly Bound Molecules/Complexes"

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Bettens, F. L., R. P. A. Bettens et A. Bauder. « Rotational spectroscopy of weakly bound complexes ». Dans Jet Spectroscopy and Molecular Dynamics, 1–28. Dordrecht : Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-1314-4_1.

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Dyke, T. R. « Structure Determination of Weakly Bound Complexes ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 43–56. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_3.

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Howard, Brian J. « High Resolution Infrared Spectroscopy of Van Der Waals Molecules ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 69–84. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_5.

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Levy, Donald H. « The Structure of Van Der Waals Molecules of S-Tetrazine ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 231–50. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_17.

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Gianturco, F. A., et M. Venanzi. « Transport Properties of Van Der Waals Molecules Computed from Accurate Interactions ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 389–404. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_27.

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Brocks, G., et A. Avoird. « Intermolecular Potentials, Internal Motions and the Spectra of Van Der Waals Molecules ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 337–55. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_24.

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Pine, A. S. « Vibrational Anomalies and Dynamic Coupling in Hydrogen-Bonded Van Der Waals Molecules ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 93–105. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_7.

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Gentry, W. Ronald. « Interpretation of Linewidths in the Infrared Photodissociation Spectra of Van Der Waals Molecules ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 467–75. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_32.

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Heppener, Marc, et Rudolf P. H. Rettschnick. « Dynamics of Energy Transfer in Van Der Waals Molecules of s-Tetrazine and Argon ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 553–62. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_40.

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Herpen, W. M., W. A. Majewski, D. W. Pratt et W. L. Meerts. « Spectroscopy in the Visible and Near Ultraviolet Region of Some Organic Molecules and their Van Der Waals Complexes ». Dans Structure and Dynamics of Weakly Bound Molecular Complexes, 279–90. Dordrecht : Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3969-1_20.

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Actes de conférences sur le sujet "Weakly Bound Molecules/Complexes"

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Klemperer, William. « Spectroscopic Studies of Weakly Bound Molecular Complexes ». Dans High Resolution Spectroscopy. Washington, D.C. : Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.tua1.

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Halberstadt, Nadine, J. Alberto Beswick et Reinhard Schinke. « Rotation distributions in the vibrational predissociation of weakly bound complexes : Quasi-classical golden rule treatment ». Dans Half collision resonance phenomena in molecules. AIP, 1991. http://dx.doi.org/10.1063/1.40560.

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Surin, L. A. « OROTRON intracavity millimeter-wave spectroscopy of weakly bound complexes containing molecular hydrogen ». Dans 2017 47th European Microwave Conference (EuMC). IEEE, 2017. http://dx.doi.org/10.23919/eumc.2017.8231090.

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Surin, L. A. « OROTRON intracavity millimeter-wave spectroscopy of weakly bound complexes containing molecular hydrogen ». Dans 2017 European Radar Conference (EURAD). IEEE, 2017. http://dx.doi.org/10.23919/eurad.2017.8249245.

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Newby, Josh, Schuyler Lockwood et Tyler Fuller. « WEAKLY-BOUND COMPLEXES OF FURAN AND WATER AS INVESTIGATED BY MATRIX ISOLATION FTIR ». Dans 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois : University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.te10.

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Newby, Josh, Emily Weaver, Kenneth Mogauro et Annabelle Carney. « MATRIX ISOLATION FTIR ANALYSIS OF WEAKLY-BOUND COMPLEXES OF WATER WITH γ-LACTONES ». Dans 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois : University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.wd07.

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Fazliev, Alexander, Nikolay Lavrentiev, Olga Rodimova et Andrei A. Vigasin. « Systematization of published research graphics characterizing weakly bound molecular complexes with carbon dioxide ». Dans XXIII International Symposium, Atmospheric and Ocean Optics, Atmospheric Physics, sous la direction de Oleg A. Romanovskii. SPIE, 2017. http://dx.doi.org/10.1117/12.2289932.

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Newby, Josh, Keshihito Murphy et Joshua Wasserman. « WEAKLY-BOUND COMPLEXES OF THIOPHENE AND WATER AS INVESTIGATED BY MATRIX ISOLATION FTIR AND COMPUTATION ». Dans 74th International Symposium on Molecular Spectroscopy. Urbana, Illinois : University of Illinois at Urbana-Champaign, 2019. http://dx.doi.org/10.15278/isms.2019.wh09.

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Miller, Roger E. « Infrared-Molecular Beam Spectroscopy : the Study of Weakly Bound Molecular Complexes as a Probe of Potential Energy Surfaces and Molecular Dynamics ». Dans High Resolution Spectroscopy. Washington, D.C. : Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.tua2.

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Infrared laser spectroscopy has become a powerful tool in the study of weakly bound molecular complexes. The molecular constants obtained from these spectra can be used to determine the "structure" of the complex, for systems where this is a meaningful concept, while, in complexes which undergo wide amplitude excursions from their equilibrium geometries, the spectroscopy is often sensitive to the details of the intermolecular potential energy surface. In many cases, these spectra are sensitive to both the internal dynamics of the complex and the vibrational predissociation dynamics that result from the excitation process.
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Zinn, Sabrina, Melanie Schnell, Chris Medcraft et Thomas Betz. « BROADBAND MICROWAVE SPECTROSCOPY AS A TOOL TO STUDY THE STRUCTURES OF ODORANT MOLECULES AND WEAKLY BOUND COMPLEXES IN THE GAS PHASE ». Dans 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois : University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.mg11.

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Rapports d'organisations sur le sujet "Weakly Bound Molecules/Complexes"

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Muenter, J. S. Intermolecular potential functions and high resolution molecular spectroscopy of weakly bound complexes. Final progress report. Office of Scientific and Technical Information (OSTI), avril 1997. http://dx.doi.org/10.2172/471442.

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Muenter, J. S. Intermolecular potential functions from spectroscopic properties of weakly bound complexes. Office of Scientific and Technical Information (OSTI), janvier 1992. http://dx.doi.org/10.2172/7305438.

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Alexander, Millard H. Theoretical Simulations of Weakly Bound Clusters of Light Atoms and Small Molecules. Fort Belvoir, VA : Defense Technical Information Center, février 2002. http://dx.doi.org/10.21236/ada399548.

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Muenter, J. S. Intermolecular potential functions from spectroscopic properties of weakly bound complexes. Third progress report, July 1, 1991--June 30, 1992. Office of Scientific and Technical Information (OSTI), août 1992. http://dx.doi.org/10.2172/10167237.

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