المؤلفون: Apurba Nandi, Péter R. Nagy

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100036- (2024)

مصطلحات موضوعية: Delta machine learning, Potential energy surface, Quantum dynamics, Tunneling splitting, Gold standard quantum chemistry, Reduced-cost CCSD(T), Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747723000362; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/306e26ff9b644f2c93b418e7cae8b173

المؤلفون: Hazrah, Arsh S., Insausti, Aran, Ma, Jiarui, Al-Jabiri, Mohamad H., Jäger, Wolfgang, Xu, Yunjie

المساهمون: University of Alberta, Natural Sciences and Engineering Research Council of Canada, Eusko Jaurlaritza, Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España)

مصطلحات موضوعية: Hydration clustersc, Non-covalent interactions, Rotational spectroscopy, Sequential wetting, Tunneling splitting

وصف الملف: application/pdf

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-117892RB-I00/ES/PROPIEDADES ESTRUCTURALES DE FLUOROAZUCARES PARA APLICACIONES BIOMEDICAS/; Publisher's version; https://doi.org/10.1002/anie.202310610; Sí; Angewandte Chemie International Edition 62(44): e202310610 (2023); http://hdl.handle.net/10261/344007

الاتاحة: http://hdl.handle.net/10261/344007
https://doi.org/10.1002/anie.202310610

المؤلفون: Bowei Wu (6390503), Arsh S. Hazrah (6706331), Nathan A. Seifert (1464706), Sönke Oswald (1811530), Wolfgang Jäger (1363677), Yunjie Xu (793634)

مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Marine Biology, Inorganic Chemistry, Space Science, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, transform microwave spectrometer, one previously reported, oh ··· h, chirped pulse fourier, 5 kj mol, water tunneling splitting, water preferentially stabilizes, isopropanol ··· water, amplitude water motions, relative energy difference, large amplitude motions, 1 kj mol, hfip ··· water, >, global minimum configuration, 2015 ,, water motion, >, monomer configuration, energy correction, 119 ,<, sub ><

Relation: https://figshare.com/articles/journal_contribution/Higher-Energy_Hexafluoroisopropanol_Water_Isomer_and_Its_Large_Amplitude_Motions_Rotational_Spectra_and_DFT_Calculations/17100088

الاتاحة: https://doi.org/10.1021/acs.jpca.1c09058.s001

المؤلفون: Denis Tikhonov (10578248)

مصطلحات موضوعية: Theory - Computational, Quantum Mechanics, Spectroscopy (Physical Chem.), tunneling splitting, effective Hamiltonian, large amplitude motions, formic acid dimer, malonaldehyde

Relation: https://figshare.com/articles/preprint/Accurate_Tunneling_Splittings_for_Proton_Transfer_in_Malonaldehyde_and_Formic_Acid_Dimer_Using_the_One-Dimensional_Schr_dinger_Equation/14394080

الاتاحة: https://doi.org/10.26434/chemrxiv.14394080.v2

المؤلفون: Hao Liu, Jianwei Cao, Wensheng Bian

المصدر: Frontiers in Chemistry, Vol 7 (2019)

مصطلحات موضوعية: tunneling splitting, proton transfer, quantum dynamics, formic acid dimer, normal coordinates, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/article/10.3389/fchem.2019.00676/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/50a010ed89af498fa74eb2c9acc62265

المؤلفون: Tokić, Nina, Cvitaš, Marko Tomislav

مصطلحات موضوعية: tunneling splitting, excited states, water hexamer prism

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::be20ca895c7624bfe8ec9fd0e97bccfa
https://www.bib.irb.hr/1272821

المؤلفون: Hansen, Poul Erik, Spanget-Larsen, Jens

المصدر: Hansen , P E & Spanget-Larsen , J 2017 , ' NMR and IR investigations of strong intramolecular hydrogen bonds ' , Molecules , vol. 22 , no. 4 , pp. 552 . https://doi.org/10.3390/molecules22040552

مصطلحات موضوعية: Hydrogen bond strength., OH stretching wavenumbers., OH chemical shifts, Isotope effects, Tunneling splitting, O···O distances in O–H···O systems, Wiberg bond indices

الاتاحة: https://forskning.ruc.dk/da/publications/3d2e9435-dffa-40f8-943c-63d6bb368734
https://doi.org/10.3390/molecules22040552
https://hdl.handle.net/1800/3d2e9435-dffa-40f8-943c-63d6bb368734

المؤلفون: Medel, Robert

Thesis Advisors: Suhm, Martin A. Prof. Dr.

مصطلحات موضوعية: 540, chirality recognition, molecular clusters, hydrogen bonding, quantum chemistry, benchmarking, supersonic jet expansion, tunneling splitting, vibrational spectroscopy, FTIR, Raman, alcohol, Chemie (PPN62138352X)

الاتاحة: http://hdl.handle.net/21.11130/00-1735-0000-0005-14BC-1

المؤلفون: Medel, Robert

المساهمون: Suhm, Martin A. Prof. Dr., Mata, Ricardo A. Prof. Dr., Koszinowski, Konrad Prof. Dr., Kruss, Sebastian Dr., Bünermann, Oliver Dr., Schäfer, Tim Dr.

مصطلحات موضوعية: chirality recognition, molecular clusters, hydrogen bonding, quantum chemistry, benchmarking, supersonic jet expansion, tunneling splitting, vibrational spectroscopy, FTIR, Raman, alcohol, Chemie (PPN62138352X)

Time: 540

Relation: http://hdl.handle.net/21.11130/00-1735-0000-0005-14BC-1; http://dx.doi.org/10.53846/goediss-8197; urn:nbn:de:gbv:7-21.11130/00-1735-0000-0005-14BC-1-1

الاتاحة: http://hdl.handle.net/21.11130/00-1735-0000-0005-14BC-1
https://doi.org/10.53846/goediss-8197
https://nbn-resolving.org/urn:nbn:de:gbv:7-21.11130/00-1735-0000-0005-14BC-1-1

المؤلفون: Laura B. Favero, Walther Caminati, Assimo Maris, Laura Paltrinieri

المساهمون: DIPARTIMENTO DI CHIMICA 'GIACOMO CIAMICIAN', Facolta' di SCIENZE MATEMATICHE FISICHE e NATURALI, AREA MIN. 03 - Scienze chimiche, Da definire, Favero, Laura B., Maris, Assimo, Paltrinieri, Laura, Caminati, Walther

المصدر: The journal of physical chemistry. A 119 (2015): 11813–11819. doi:10.1021/acs.jpca.5b09090
info:cnr-pdr/source/autori:Favero, Laura B.; Maris, Assimo; Paltrinieri, Laura; Caminati, Walther/titolo:Rotational Spectrum of Dichloromethane-Ne: Internal Dynamics and CI Quadrupolar Hyperfine Effects/doi:10.1021%2Facs.jpca.5b09090/rivista:The journal of physical chemistry. A/anno:2015/pagina_da:11813/pagina_a:11819/intervallo_pagine:11813–11819/volume:119

مصطلحات موضوعية: Physical and Theoretical Chemistry: dichloromethane - neon molecular complex, molecular beam Fourier transform microwave spectroscopy, tunnelling splittings, large amplitude motions, chlorine quadrupole coupling constants, large amplitude motions, tunnelling splittings, chlorine quadrupole coupling constants, tunneling splitting, Chemistry, Physical and Theoretical Chemistry: dichloromethane - neon molecular complex, Analytical chemistry, Furier trasform high resolution microwave spectroscopy, Planarity testing, Spectral line, symbols.namesake, Fourier transform, rare gas adduct, Quadrupole, symbols, Isotopologue, molecular beam Fourier transform microwave spectroscopy, Rotational spectroscopy, Physical and Theoretical Chemistry, Hyperfine structure, Molecular beam

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::815e7b0994739cfce29115efdf3cb300
https://doi.org/10.1021/acs.jpca.5b09090

المؤلفون: Jens Spanget-Larsen, Poul Erik Hansen

المصدر: Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 22, Iss 4, p 552 (2017)

مصطلحات موضوعية: Magnetic Resonance Spectroscopy, Proton, tunneling splitting, Pharmaceutical Science, OH stretching wavenumbers, Review, 010402 general chemistry, 01 natural sciences, Analytical Chemistry, lcsh:QD241-441, chemistry.chemical_compound, isotope effects, lcsh:Organic chemistry, Computational chemistry, Drug Discovery, OH chemical shifts, Physical and Theoretical Chemistry, Molecular Structure, 010405 organic chemistry, Chemistry, Hydrogen bond, Chemical shift, Wiberg bond indices, Organic Chemistry, Quinoline, Hydrogen Bonding, hydrogen bond strength, 0104 chemical sciences, O···O distances in O–H···O systems, Chemistry (miscellaneous), Intramolecular force, Molecular Medicine, Physical chemistry, Quantum Theory, Hydrogen

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00c8ed179f2c9c67f6991491170e5c83
https://pubmed.ncbi.nlm.nih.gov/28353675

المؤلفون: Walther Caminati, L. H. Coudert, Paolo Ottaviani, Assimo Maris

المساهمون: L.H. Coudert, W. Caminati, A. Mari, P. Ottaviani

المصدر: Journal of Molecular Spectroscopy. 261:18-27

مصطلحات موضوعية: Physics, VAN DER WAALS COMPLEXES, Motion (geometry), FJAMMW MICROWAVE SPECTRUM, Molecular physics, Atomic and Molecular Physics, and Optics, Maxima and minima, POTENTIAL ENERGY SURFACE, Amplitude, Classical mechanics, Ab initio quantum chemistry methods, LARGE AMPLITUDE MOTIONS, Extremely high frequency, Potential energy surface, TUNNELING SPLITTING, Physical and Theoretical Chemistry, Spectroscopy, Microwave, Quantum tunnelling

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31b3e2516efe48894ae154150e0c9e0b
https://doi.org/10.1016/j.jms.2010.02.003

المؤلفون: Matanović, Ivana, Došlić, Nađa, Kuehn, Oliver

مصطلحات موضوعية: ground state tunneling splitting, vibrationally excited state, tunneling splitting, formic acid dimer, CO stretch

URL الوصول: https://explore.openaire.eu/search/publication?articleId=57a035e5b1ae::41ff77c65464db874207f6cc92490029
https://www.bib.irb.hr/315353

المؤلفون: Neff, Michael

المساهمون: Rauhut, Guntram (Prof. Dr.)

مصطلحات موضوعية: Quantenchemie , Ab-initio-Rechnung, Tunnelaufspaltung , Schwingungsstrukturtheorie , Watson Operator , anharmonische Schwingungsfrequenzen, ab initio calculation , tunneling splitting , vibrational structure theory , watson hamiltonian , inharmonic frequencies

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4907bfa275d293f446a9cf42e1ac69a

المؤلفون: Sawka-Dobrowolska, W., Bator, G., Sobczyk, L., Grech, E., Nowicka-Scheibe, J., Pawlukojc, A., Wuttke, J.

المصدر: Journal of molecular structure 975, (2010). doi:10.1016/j.molstruc.2010.04.041

مصطلحات موضوعية: info:eu-repo/classification/ddc/540, Tetramethylpyrazine-picric acid complex, Hydrogen bond, Infra-red spectra, Tunneling splitting

جغرافية الموضوع: DE

Relation: info:eu-repo/semantics/altIdentifier/issn/0022-2860; info:eu-repo/semantics/altIdentifier/wos/WOS:000280028600045; info:eu-repo/grantAgreement/EC//226507; https://juser.fz-juelich.de/record/11791; https://juser.fz-juelich.de/search?p=id:%22PreJuSER-11791%22

الاتاحة: https://juser.fz-juelich.de/record/11791
https://juser.fz-juelich.de/search?p=id:%22PreJuSER-11791%22

المؤلفون: Grażyna Bator, Eugeniusz Grech, Lucjan Sobczyk, Andrzej Pawlukojć, Wanda Sawka-Dobrowolska, J. Nowicka-Scheibe, Joachim Wuttke

المصدر: Journal of molecular structure 975, (2010). doi:10.1016/j.molstruc.2010.04.041

مصطلحات موضوعية: Diffraction, Infrared spectroscopy, Picric acid, 02 engineering and technology, Crystal structure, 010402 general chemistry, 01 natural sciences, Analytical Chemistry, Inorganic Chemistry, chemistry.chemical_compound, Tetramethylpyrazine-picric acid complex, Tetramethylpyrazine, Spectroscopy, Hydrogen bond, Organic Chemistry, Infra-red spectra, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Crystallography, Neutron backscattering, chemistry, ddc:540, Tunneling splitting, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c21eede59946b30f4b6661bfcd670cd
http://juser.fz-juelich.de/record/11791

المؤلفون: Momir Mališ, Nađa Došlić, Ivana Matanovic

مصطلحات موضوعية: Chemistry, Formic acid, Dimer, formic acid dimer, isotopologues, tunneling splitting, Electric charge, Isotopic labeling, symbols.namesake, chemistry.chemical_compound, Dipole, Ab initio quantum chemistry methods, symbols, Isotopologue, Physical and Theoretical Chemistry, Atomic physics, Hamiltonian (quantum mechanics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e7e1bdb31579009d006a8eac03393a1
https://www.bib.irb.hr/397555

المؤلفون: Coudert, Laurent C L, Çarçabal, Pierre, Chevalier, Michèle, Broquier, Michel, Hepp, Martin, Herman, Michel

المصدر: Journal of Molecular Spectroscopy, 212 (2

مصطلحات موضوعية: Optique, Physique atomique et moléculaire, Spectroscopie [état condense], Spectroscopie [électromagnétisme, acoustique], Chimie théorique, Physico-chimie générale, Dimethyl ether, Infrared, Jet-cooled FT spectroscopy, Large amplitude motion, Rotational analysis, Spectrum, Tunneling splitting

وصف الملف: No full-text files

Relation: uri/info:doi/10.1006/jmsp.2002.8541; uri/info:scp/0036290385; http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/247255

الاتاحة: http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/247255

المؤلفون: Paul L. Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M. Bowman, Stephen G. Kukolich

مصطلحات موضوعية: Biochemistry, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, strongly ionic character, state tunneling splitting, mullikan charge analysis, mildly ionic character, machine learning methods, intrinsic reaction coordinate, 2d quantum model, quadrupole coupling constants, dipole moment along, pes dissociates smoothly, double proton transfer, rotational constants, calculated along, well barrier, microwave spectrum, internal barriers, important example, ground vibrational, ccsd ­(, calculated estimates

Relation: https://figshare.com/articles/journal_contribution/Formic_Acid_Ammonia_Heterodimer_A_New_Machine_Learning_CCSD_T_-Level_Potential_Energy_Surface_Allows_Investigation_of_the_Double_Proton_Transfer/25263199

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01273.s002
https://figshare.com/articles/journal_contribution/Formic_Acid_Ammonia_Heterodimer_A_New_Machine_Learning_CCSD_T_-Level_Potential_Energy_Surface_Allows_Investigation_of_the_Double_Proton_Transfer/25263199

المؤلفون: Mori, H., Furusawa, J., Sekiya, H.

المصدر: Bulletin of the Polish Academy of Sciences. Chemistry.

مصطلحات موضوعية: przenoszenie protonów, oddziaływanie van der Waalsa, 9-hydroxyphenalenone, dwutlenek węgla, potencjał, tunelowanie, rozszczepienie, widmo elektronowe, ab initio calculation, proton transfer, van der Waals interaction, carbon dioxide, two-dimensional potential, tunneling splitting, electronic spectrum

URL الوصول: http://yadda.icm.edu.pl/baztech/element/bwmeta1.element.baztech-article-BPP1-0030-0038