المؤلفون: Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini

المصدر: Biomimetics, Vol 2, Iss 3, p 18 (2017)

مصطلحات موضوعية: noncovalent interactions, catechol, aromatic dimers, computation, electronic correlation, dispersion, Technology

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2313-7673/2/3/18; https://doaj.org/toc/2313-7673

URL الوصول: https://doaj.org/article/8b7e298d422e492a9dd3f0b360bbdd31

المؤلفون: Paolo Roberto Livotto, Leandro Greff da Silveira, J. G. Vilhena, Giacomo Prampolini, Ivo Cacelli

المصدر: Journal of chemical theory and computation 17 (2021): 4449–4464. doi:10.1021/acs.jctc.1c00213
info:cnr-pdr/source/autori:Vilhena J.G.; Greff Da Silveira L.; Livotto P.R.; Cacelli I.; Prampolini G./titolo:Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation/doi:10.1021%2Facs.jctc.1c00213/rivista:Journal of chemical theory and computation/anno:2021/pagina_da:4449/pagina_a:4464/intervallo_pagine:4449–4464/volume:17

مصطلحات موضوعية: Computational model, Materials science, ab initio quantum mechanical (QM) data, 010304 chemical physics, Isotropy, Intermolecular force, 01 natural sciences, Force field (chemistry), Computer Science Applications, Molecular dynamics, Liquid crystal, 0103 physical sciences, Statistical physics, adopted force field (FF), Physical and Theoretical Chemistry, Quantum, molecular dynamics (MD) simulations, Complex fluid

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6db0da8fa8392f05a140faeb52b9f814

المؤلفون: Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti

المساهمون: Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro

المصدر: PCCP. Physical chemistry chemical physics
20 (2018): 18547–18555. doi:10.1039/C8CP02165A
info:cnr-pdr/source/autori:Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro/titolo:The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals/doi:10.1039%2FC8CP02165A/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2018/pagina_da:18547/pagina_a:18555/intervallo_pagine:18547–18555/volume:20

مصطلحات موضوعية: Physics, Coupling, Physics and Astronomy (all), Physical and Theoretical Chemistry, 010304 chemical physics, Band gap, Magnetism, General Physics and Astronomy, Context (language use), Configuration interaction, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Ground state, spin, coupling constants, Character (mathematics), Fragment (logic), Chemical physics, 0103 physical sciences, Singlet state

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ee385b5d49f86f17bced206a4030813
https://doi.org/10.1039/c8cp02165a

المؤلفون: Ivo, Cacelli, Filippo, Lipparini, Leandro, Greff da Silveira, Matheus, Jacobs, Paolo Roberto, Livotto, Giacomo, Prampolini

المصدر: The Journal of chemical physics. 150(23)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::237b65d9178a4d07a2bd0cccf2b5acfe
https://pubmed.ncbi.nlm.nih.gov/31228912

المؤلفون: Luca Evangelisti, Sonia Melandri, Giacomo Prampolini, Camilla Calabrese, Iciar Uriarte, Weixing Li, Emilio J. Cocinero, Ivo Cacelli

المصدر: Angewandte Chemie.

مصطلحات موضوعية: chemistry.chemical_classification, Hydrogen, 010405 organic chemistry, chemistry.chemical_element, General Chemistry, General Medicine, 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Adduct, chemistry.chemical_compound, Crystallography, chemistry, Halogen, Cluster (physics), Non-covalent interactions, Rotational spectroscopy, Difluoromethane, Carbon

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8834e1669bf05a93eea5cc7ef96ebd2c
https://doi.org/10.1002/ange.201902753

المؤلفون: Camilla, Calabrese, Weixing, Li, Giacomo, Prampolini, Luca, Evangelisti, Iciar, Uriarte, Ivo, Cacelli, Sonia, Melandri, Emilio J, Cocinero

المصدر: Angewandte Chemie (International ed. in English). 58(25)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::caf9e9ecb94ec2df9c984ce06fb3c952
https://pubmed.ncbi.nlm.nih.gov/30997948

المؤلفون: Marco Campetella, Paolo Roberto Livotto, Ivo Cacelli, Nicola De Mitri, Giacomo Prampolini

المصدر: Journal of chemical theory and computation 12 (2016): 5525–5540. doi:10.1021/acs.jctc.6b00705
info:cnr-pdr/source/autori:Prampolini G.; Campetella M.; De Mitri N.; Livotto P.R.; Cacelli I./titolo:Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons/doi:10.1021%2Facs.jctc.6b00705/rivista:Journal of chemical theory and computation/anno:2016/pagina_da:5525/pagina_a:5540/intervallo_pagine:5525–5540/volume:12

مصطلحات موضوعية: Computer Science Applications, Physical and Theoretical Chemistry, 010304 chemical physics, first principle, Chemistry, Intermolecular force, force field parameters, halogenated hydrocarbons, 010402 general chemistry, 01 natural sciences, Force field (chemistry), 0104 chemical sciences, Computer Science Applications, Theoretical physics, 0103 physical sciences, A priori and a posteriori, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Quantum, a priori parametrization

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::708b027d8dc745f64975f17f5b007d9f
https://doi.org/10.1021/acs.jctc.6b00705

المؤلفون: Paolo Roberto Livotto, Filippo Lipparini, Leandro Greff da Silveira, Matheus Jacobs, Giacomo Prampolini, Ivo Cacelli

المصدر: The Journal of chemical physics 150 (2019). doi:10.1063/1.5094288
info:cnr-pdr/source/autori:Cacelli, Ivo; Lipparini, Filippo; Greff Da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo/titolo:Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles/doi:10.1063%2F1.5094288/rivista:The Journal of chemical physics/anno:2019/pagina_da:/pagina_a:/intervallo_pagine:/volume:150

مصطلحات موضوعية: Physics, Computation theory, 010304 chemical physics, Pyrazine, Møller–Plesset perturbation theory, General Physics and Astronomy, Molecules, 010402 general chemistry, 01 natural sciences, Molecular physics, Standard deviation, 0104 chemical sciences, Pyridazine, chemistry.chemical_compound, Atomic orbital, chemistry, 0103 physical sciences, Aromatization, Thiophene, Numerical methods, Physical and Theoretical Chemistry, Dimers, Root-mean-square deviation, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f433b238d7a9f1b0e04a9ef6ea8fad3
http://hdl.handle.net/11568/993726

المؤلفون: Ivo Cacelli, Javier Cerezo, Giacomo Prampolini

المصدر: Theoretical Chemistry accounts
137 (2018). doi:10.1007/s00214-018-2254-8
info:cnr-pdr/source/autori:Cerezo, Javier; Prampolini, Giacomo; Cacelli, Ivo/titolo:Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms/doi:10.1007%2Fs00214-018-2254-8/rivista:Theoretical Chemistry accounts (Print)/anno:2018/pagina_da:/pagina_a:/intervallo_pagine:/volume:137

مصطلحات موضوعية: Coupling, Physics, Work (thermodynamics), Molecular mechanics force fields, 010304 chemical physics, Conjugation, Parametrization, Reference data (financial markets), 010402 general chemistry, 01 natural sciences, Quantum chemistry, Quantum mechanically derived, 0104 chemical sciences, Physical and Theoretical Chemistry, Intramolecular force, 0103 physical sciences, Potential energy surface, Statistical physics, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fe56fa78a9cb638d7b3c355448b4cf6
https://doi.org/10.1007/s00214-018-2254-8

المؤلفون: Ivo Cacelli, Vincenzo Barone, Giacomo Prampolini, Corentin Boilleau, Alessandro Ferretti

المساهمون: Barone, Vincenzo, Corentin, Boilleau, Ivo, Cacelli, Alessandro, Ferretti, Giacomo, Prampolini

المصدر: Journal of chemical theory and computation 9 (2013): 1958–1963.
info:cnr-pdr/source/autori:Vincenzo Barone, Corentin Boilleau, Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini/titolo:Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study/doi:/rivista:Journal of chemical theory and computation/anno:2013/pagina_da:1958/pagina_a:1963/intervallo_pagine:1958–1963/volume:9

مصطلحات موضوعية: Meta, Band gap, Diradical, Chemistry, Computational chemistry, Degrees of freedom (physics and chemistry), Singlet state, Function (mathematics), Physical and Theoretical Chemistry, Ring (chemistry), Molecular physics, Computer Science Applications, Sign (mathematics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33269fef25d317737bd2e3f992360aad
https://doi.org/10.1021/ct400020x

المؤلفون: Leandro Greff da Silveira, Paolo Roberto Livotto, Matheus Jacobs, Ivo Cacelli, Giacomo Prampolini

المصدر: Journal of chemical theory and computation 14 (2018): 543–556. doi:10.1021/acs.jctc.7b00602
info:cnr-pdr/source/autori:Jacobs M.; Greff Da Silveira L.; Prampolini G.; Livotto P.R.; Cacelli I./titolo:Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach/doi:10.1021%2Facs.jctc.7b00602/rivista:Journal of chemical theory and computation/anno:2018/pagina_da:543/pagina_a:556/intervallo_pagine:543–556/volume:14

مصطلحات موضوعية: Physics, chemistry.chemical_classification, 010304 chemical physics, Pyrazine, Noncovalent interactions, ab initio calculations, Intermolecular force, Ab initio, Computer Science Applications1707 Computer Vision and Pattern Recognition, Physical and Theoretical Chemistry, Interaction energy, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Pyridazine, chemistry.chemical_compound, chemistry, Chemical physics, 0103 physical sciences, Non-covalent interactions, Perturbation theory, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b23532a57c6e5d7ccc15df7d259d8b34
http://hdl.handle.net/11568/940822

المؤلفون: Emilio J. Cocinero, Camilla Calabrese, Luca Evangelisti, Ivo Cacelli, Iciar Uriarte, Giacomo Prampolini, Brooks H. Pate

المصدر: Proceedings of the 72nd International Symposium on Molecular Spectroscopy.

مصطلحات موضوعية: chemistry.chemical_compound, Chemical engineering, Chemistry, Organic chemistry, Difluoromethane

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f22364a41999706fb0f2b63150edcf17
https://doi.org/10.15278/isms.2017.th04

المؤلفون: Vincenzo Barone, Alessandro Ferretti, Ivo Cacelli, Giacomo Prampolini

المساهمون: Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo

المصدر: PCCP. Physical chemistry chemical physics
19 (2017): 9039–9044. doi:10.1039/c7cp00186j
info:cnr-pdr/source/autori:Barone V.; Cacelli I.; Ferretti A.; Prampolini G./titolo:Quantitative prediction and interpretation of spin energy gaps in polyradicals: The virtual magnetic balance/doi:10.1039%2Fc7cp00186j/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2017/pagina_da:9039/pagina_a:9044/intervallo_pagine:9039–9044/volume:19

مصطلحات موضوعية: Imagination, Chemical substance, Spin states, media_common.quotation_subject, Computation, General Physics and Astronomy, Theoretical Chemistry, Polyradicals, Energy Splitting, Nanotechnology, Electronic spectra, 010402 general chemistry, 01 natural sciences, Stability (probability), magnetic interactions, 0103 physical sciences, Molecule, Statistical physics, Physical and Theoretical Chemistry, Energy Splitting, Theoretical Chemistry, media_common, Spin-½, Physics, 010304 chemical physics, ab initio calculations, organic poliradicals, 0104 chemical sciences, Unpaired electron, CI calculations, Polyradicals

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca4c017285f80ee383f28c22eea40425
https://pubmed.ncbi.nlm.nih.gov/28304042

المؤلفون: Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini

المساهمون: Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Prampolini, Giacomo

المصدر: The Journal of chemical physics 146 (2017). doi:10.1063/1.4977598
info:cnr-pdr/source/autori:Barone V.; Cacelli I.; Ferretti A.; Prampolini G./titolo:Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates/doi:10.1063%2F1.4977598/rivista:The Journal of chemical physics/anno:2017/pagina_da:/pagina_a:/intervallo_pagine:/volume:146

مصطلحات موضوعية: Physics, 010304 chemical physics, Hubbard model, Physical and Theoretical Chemistry, Polyradicals, Band gap, General Physics and Astronomy, Electronic structure, Configuration interaction, 010402 general chemistry, 01 natural sciences, Quantum chemistry, 0104 chemical sciences, symbols.namesake, Quantum mechanics, 0103 physical sciences, symbols, Statistical physics, organic tri-radicals, Physical and Theoretical Chemistry, Ground state, Hamiltonian (quantum mechanics), Quantum, Polyradicals

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47e1ee21f60e70576f24e32351e1e8d5
https://pubmed.ncbi.nlm.nih.gov/28298126

المؤلفون: Ivo Cacelli, Pengyun Yu, Jianping Wang, Juan Zhao, Giacomo Prampolini, Fan Yang, Silvia Pizzanelli

المصدر: The journal of physical chemistry. B (1997 : Online) 118 (2014): 14899–14912. doi:10.1021/jp511391b
info:cnr-pdr/source/autori:Prampolini Giacomo; Yu P.; Pizzanelli Silvia; Cacelli I.; Yang F.; Zhao J.; Wang J./titolo:Structure and dynamics of ferrocyanide and ferricyanide anions in water and heavy water: An insight by MD simulations and 2D IR spectroscopy/doi:10.1021%2Fjp511391b/rivista:The journal of physical chemistry. B (1997 : Online)/anno:2014/pagina_da:14899/pagina_a:14912/intervallo_pagine:14899–14912/volume:118

مصطلحات موضوعية: Aqueous solution, Chemistry, Solvation, Infrared spectroscopy, Surfaces, Coatings and Films, Ion, Molecular dynamics, chemistry.chemical_compound, Chemical physics, Materials Chemistry, Molecule, Physical chemistry, Ferricyanide, Physics::Chemical Physics, Physical and Theoretical Chemistry, Ferrocyanide

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef10c885f96db70e0ff824c119b79904
https://doi.org/10.1021/jp511391b

المؤلفون: Vincenzo Barone, Ivo Cacelli, Michele Visciarelli, Alessandro Ferretti

المساهمون: Barone, Vincenzo, Cacelli, Ivo, Ferretti, Alessandro, Visciarelli, Michele

المصدر: The journal of physical chemistry. B 118 (2014): 4976–4981. doi:10.1021/jp502065c
info:cnr-pdr/source/autori:Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Visciarelli, Michele/titolo:Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach/doi:10.1021%2Fjp502065c/rivista:The journal of physical chemistry. B/anno:2014/pagina_da:4976/pagina_a:4981/intervallo_pagine:4976–4981/volume:118

مصطلحات موضوعية: Field (physics), Molecular electronics, Biasing, Nanotechnology, Electron transport chain, Surfaces, Coatings and Films, chemistry.chemical_compound, Diarylethene, chemistry, Chemical physics, Electric field, Materials Chemistry, Molecular orbital, Physical and Theoretical Chemistry, Representation (mathematics)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e5d2192d9820cf55935509543b20251
https://doi.org/10.1021/jp502065c

المؤلفون: Orlando Crescenzi, Kenzo Koike, Lucia Panzella, Giacomo Prampolini, Alessandra Napolitano, Raffaella Micillo, Marco d'Ischia, Alessandro Ferretti, Ivo Cacelli, Mariagrazia Iacomino

المساهمون: Micillo, Raffaella, Panzella, Lucia, Iacomino, Mariagrazia, Prampolini, Giacomo, Cacelli, Ivo, Ferretti, Alessandro, Crescenzi, Orlando, Koike, Kenzo, Napolitano, Alessandra, D'Ischia, Marco

المصدر: Scientific Reports
Scientific reports (Nature Publishing Group) 7 (2017). doi:10.1038/srep41532
info:cnr-pdr/source/autori:Micillo R.; Panzella L.; Iacomino M.; Prampolini G.; Cacelli I.; Ferretti A.; Crescenzi O.; Koike K.; Napolitano A.; D'Ischia M./titolo:Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control/doi:10.1038%2Fsrep41532/rivista:Scientific reports (Nature Publishing Group)/anno:2017/pagina_da:/pagina_a:/intervallo_pagine:/volume:7

مصطلحات موضوعية: Models, Molecular, Melanogenesis, Vinyl alcohol, Time Factors, Light, 6-Dihydroxyindole-2-carboxylic acid, 02 engineering and technology, 6-Dihydroxyindole, 010402 general chemistry, Photochemistry, 01 natural sciences, Redox, Article, eumelamin, chemistry.chemical_compound, Phase (matter), Melanin, Broadband absorption, Melanins, Multidisciplinary, Chemistry, Scattering, Intermolecular force, Absorption, Radiation, Chromophore, Oxidative polymerization, 021001 nanoscience & nanotechnology, Biological Evolution, 0104 chemical sciences, Polymerization, Biochemistry, Polyvinyl Alcohol, 5,6-Dihydroxyindole, 5,6-Dihydroxyindole-2-carboxylic acid, Oxidative polymerization, Melanin, Melanogenesis, Thermodynamics, Spectrophotometry, Ultraviolet, 0210 nano-technology, Dimerization, Oxidation-Reduction

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae6be4727697c27d4c44c35c7803dcfd
http://hdl.handle.net/11568/858361

المؤلفون: Giacomo Prampolini, Paolo Roberto Livotto, Antonella Cimoli, Ivo Cacelli

المصدر: Journal of Computational Chemistry. 33:1055-1067

مصطلحات موضوعية: business.industry, Chemistry, Monte Carlo method, Intermolecular force, Stacking, Phase (waves), Parameterized complexity, General Chemistry, Computational Mathematics, Molecular dynamics, Software, Statistical physics, business, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cb119bb5f11d7ddd9fc098ab580a079
https://doi.org/10.1002/jcc.22937

المؤلفون: Giacomo Prampolini, Vincenzo Barone, Ivo Cacelli, Susanna Monti, Alessandro Ferretti

المساهمون: Barone, Vincenzo, I., Cacelli, A., Ferretti, S., Monti, G., Prampolini

المصدر: Journal of physical chemistry. C 115 (2011): 4145–4154. doi:10.1021/jp111150d
info:cnr-pdr/source/autori:Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo/titolo:Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study/doi:10.1021%2Fjp111150d/rivista:Journal of physical chemistry. C/anno:2011/pagina_da:4145/pagina_a:4154/intervallo_pagine:4145–4154/volume:115

مصطلحات موضوعية: Silicon, Chemistry, Binding energy, Nanoparticle, chemistry.chemical_element, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Solvent, Molecular dynamics, General Energy, Chemical physics, Surface modification, Organic chemistry, Self-assembly, Soft matter, Physics::Chemical Physics, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec5f5d59603ad8273f89d64f403368d0
https://doi.org/10.1021/jp111150d

المؤلفون: Gang Feng, Ivo Cacelli, Laura Carbonaro, Giacomo Prampolini, EVANGELISTI, LUCA, CAMINATI, WALTHER

المساهمون: Gang Feng, Luca Evangelisti, Ivo Cacelli, Laura Carbonaro, Giacomo Prampolini, Walther Caminati

مصطلحات موضوعية: ROTATIONAL SPECTROSCOPY, OLIGOMERS, WEAK HYDROGEN BONDING, SUPERSONIC EXPANSIONS

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000327665300007; volume:50; firstpage:171; lastpage:173; numberofpages:3; journal:CHEMICAL COMMUNICATIONS; http://hdl.handle.net/11585/255482; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84889032203

الاتاحة: http://hdl.handle.net/11585/255482
https://doi.org/10.1039/c3cc47206j