Authors: Raciti, Edoardo, Gali, Sai Manoj, Melchionna, Michele, Filippini, Giacomo, Actis, Arianna, Chiesa, Mario, Bevilacqua, Manuela, Fornasiero, Paolo, Prato, Maurizio, Beljonne, David, Lazzaroni, Roberto
Contributors: Raciti, Edoardo, Gali, Sai Manoj, Melchionna, Michele, Filippini, Giacomo, Actis, Arianna, Chiesa, Mario, Bevilacqua, Manuela, Fornasiero, Paolo, Prato, Maurizio, Beljonne, David, Lazzaroni, Roberto
Subject Terms: Carbon nitride, Chemical reaction, Defect state, Density functional theory, Surface defects
Relation: info:eu-repo/semantics/altIdentifier/pmid/36128229; info:eu-repo/semantics/altIdentifier/wos/WOS:000839595100001; volume:13; issue:34; firstpage:9927; lastpage:9939; numberofpages:13; journal:CHEMICAL SCIENCE; http://hdl.handle.net/2318/1877592; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85136307639; https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc03964h
Contributors: Möslein, Annika F, Donà, Lorenzo, Civalleri, Bartolomeo, Tan, Jin-Chong
Subject Terms: metal-organic framework, crystal growth, defect, near-field IR spectroscopy, density functional theory, mechanical properties
Relation: info:eu-repo/semantics/altIdentifier/pmid/35655928; info:eu-repo/semantics/altIdentifier/wos/WOS:000820129500001; volume:5; issue:5; firstpage:6398; lastpage:6409; numberofpages:12; journal:ACS APPLIED NANO MATERIALS; https://hdl.handle.net/2318/1893173; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85126654954
Authors: Ghinato S., Territo D., Maranzana A., Capriati V., Blangetti M., Prandi C.
Contributors: Ghinato S., Territo D., Maranzana A., Capriati V., Blangetti M., Prandi C.
Subject Terms: amide, carbanion, chemoselectivity, ketone, organolithium, Density Functional Theory, Lithium Compound, Time Factor, Air
Relation: info:eu-repo/semantics/altIdentifier/pmid/33150980; info:eu-repo/semantics/altIdentifier/wos/WOS:000607583600001; volume:27; issue:8; firstpage:2868; lastpage:2874; numberofpages:7; journal:CHEMISTRY-A EUROPEAN JOURNAL; http://hdl.handle.net/2318/1788723; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85099472021
Authors: Cutini M., Bechis I., Corno M., Ugliengo P.
Contributors: Cutini M., Bechis I., Corno M., Ugliengo P.
Subject Terms: Collagen, Models, Molecular, Protein, Density Functional Theory
Relation: info:eu-repo/semantics/altIdentifier/pmid/33754704; info:eu-repo/semantics/altIdentifier/wos/WOS:000640652000047; volume:17; issue:4; firstpage:2566; lastpage:2574; numberofpages:9; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; http://hdl.handle.net/2318/1836877; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85104275998
Authors: Vottero E., Carosso M., Jimenez-Ruiz M., Pellegrini R., Groppo E., Piovano A.
Contributors: Vottero E., Carosso M., Jimenez-Ruiz M., Pellegrini R., Groppo E., Piovano A.
Subject Terms: Activated carbon, density functional theory, catalyst, Inelastic Neutrons Scattering
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000579434800038; volume:169; firstpage:357; lastpage:369; numberofpages:13; journal:CARBON; http://hdl.handle.net/2318/1768849; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85089602255
Authors: Souza B. E., Dona' L., Titov K., Bruzzese P., Zeng Z., Zhang Y., Babal A. S., Moslein A. F., Frogley M. D., Wolna M., Cinque G., Civalleri B., Tan J. -C.
Contributors: Souza B.E., Dona' L., Titov K., Bruzzese P., Zeng Z., Zhang Y., Babal A.S., Moslein A.F., Frogley M.D., Wolna M., Cinque G., Civalleri B., Tan J.-C.
Subject Terms: 5-fluorouracil (5-FU), density functional theory (DFT), drug delivery, drug@MOF, in situ microspectroscopy, metal-organic framework (MOF), nanocomposite, synchrotron radiation, Antineoplastic Agent, Drug Carrier, Drug Delivery System, Drug Liberation, Fluorouracil, Metal-Organic Framework, Spectrum Analysis
Relation: info:eu-repo/semantics/altIdentifier/pmid/31904920; info:eu-repo/semantics/altIdentifier/wos/WOS:000510532000105; volume:12; issue:4; firstpage:5147; lastpage:5156; numberofpages:10; journal:ACS APPLIED MATERIALS & INTERFACES; http://hdl.handle.net/2318/1765757; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85078665874
Authors: R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D’Arco, M. Llunell, M. Causà, Y. Noel, L. Maschio, A. Erba, M. Rerat, S. Casassa, B. G. Searle, J. K. Desmarais
Contributors: R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, Ph. D’Arco, M. Llunell, M. Causà, Y. Noel, L. Maschio, A. Erba, M. Rerat, S. Casassa, B.G. Searle, J.K. Desmarais
Subject Terms: ab initio modeling, Solid state simulation, periodic calculation, Hartree-Fock (HF), Density Functional Theory (DFT), Hybrid HF/DFT functional, Gaussian basis sets
Relation: issue:CRYSTAL23; https://hdl.handle.net/2318/1893151; http://www.crystal.unito.it
Authors: Zanolla D., Perissutti B., Vioglio P. C., Chierotti M. R., Gigli L., Demitri N., Passerini N., Albertini B., Franceschinis E., Keiser J., Voinovich D.
Contributors: Zanolla D., Perissutti B., Vioglio P.C., Chierotti M.R., Gigli L., Demitri N., Passerini N., Albertini B., Franceschinis E., Keiser J., Voinovich D.
Subject Terms: Crystal structure solution, Crystalline polymorph, Doehlert design, Mechanochemistry, Praziquantel, Solubility, Thermojar, Animal, Chemistry, Pharmaceutical, Computer Simulation, Crystallization, Density Functional Theory, Female, Mice, Models, Molecular, Molecular Conformation, Particle Size, Powder, Schistosoma mansoni, Software, Temperature, X-Ray Diffraction
Relation: info:eu-repo/semantics/altIdentifier/pmid/31626966; info:eu-repo/semantics/altIdentifier/wos/WOS:000493896400005; volume:140; firstpage:1; lastpage:14; numberofpages:14; journal:EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES; http://hdl.handle.net/2318/1730025; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85073945748; www.elsevier.com/locate/ejps
Authors: Zamirri L., MacIa Escatllar A., Marinoso Guiu J., Ugliengo P., Bromley S. T.
Contributors: Zamirri L., MacIa Escatllar A., Marinoso Guiu J., Ugliengo P., Bromley S.T.
Subject Terms: amorphous silicate, cosmic dust, crystalline silicate, density functional theory, force field, Forsterite nanoparticle, interstellar medium, vibrational IR spectra
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000492111200022; volume:3; issue:10; firstpage:2323; lastpage:2338; numberofpages:16; journal:ACS EARTH AND SPACE CHEMISTRY; http://hdl.handle.net/2318/1728929; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85072634427; http://pubs.acs.org/journal/aesccq
Authors: Rimola, Albert, Sodupe, Mariona, Ugliengo, Piero
Contributors: Rimola, Albert*, Sodupe, Mariona, Ugliengo, Piero
Subject Terms: Density functional theory, Early earth, Mineral surface, Origin of life, Prebiotic chemistry, Surface modelling, Theoretical chemistry, Ecology, Evolution, Behavior and Systematic, Biochemistry, Genetics and Molecular Biology (all), Space and Planetary Science, Paleontology
Relation: info:eu-repo/semantics/altIdentifier/pmid/30658501; info:eu-repo/semantics/altIdentifier/wos/WOS:000464135300001; volume:9; issue:1; firstpage:10; lastpage:53; numberofpages:44; journal:LIFE; http://hdl.handle.net/2318/1692062; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85060830079; https://www.mdpi.com/2075-1729/9/1/10/pdf
Authors: Destefanis M., Ravoux C., COSSARD, ALESSANDRO, Erba A.
Contributors: Destefanis M., Ravoux C., Cossard A., Erba A.
Subject Terms: Anharmonicity, Density functional theory, Elasticity, Thermal effects
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000459736200016; volume:9; issue:1; firstpage:1; lastpage:16; numberofpages:16; journal:MINERALS; http://hdl.handle.net/2318/1710536; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85059423895; https://www.mdpi.com/2075-163X/9/1/16/pdf
Authors: Palumbo M.
Contributors: Artini, Cristina, Palumbo M.
Subject Terms: Density functional theory (dft), Phonon, Quasiharmonic approximation, Thermodynamic modeling, Thermophysical propertie, Vibrational properties
Relation: info:eu-repo/semantics/altIdentifier/isbn/9781315151618; ispartofbook:Alloys and Intermetallic Compounds: From Modeling to Engineering; firstpage:44; lastpage:80; numberofpages:37; alleditors:Artini, Cristina; http://hdl.handle.net/2318/1730199; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85052173829
Contributors: Marek J. Wójcik, Hiroshi Nakatsuji, Bernard Kirtman, Yukihiro Ozaki, Kirtman, Bernard, Maschio, Lorenzo, Rérat, Michel, Springborg, Michael
Subject Terms: Ab initio, Periodic systems, Coupled-perturbed, Density functional theory
Relation: info:eu-repo/semantics/altIdentifier/isbn/978-981-10-5650-5; info:eu-repo/semantics/altIdentifier/isbn/978-981-10-5651-2; ispartofbook:Frontiers of Quantum Chemistry; firstpage:87; lastpage:115; numberofpages:29; http://hdl.handle.net/2318/1664273; https://link.springer.com/book/10.1007/978-981-10-5651-2?page=1#about
Authors: Dovesi, Roberto, Erba, Alessandro, Orlando, Roberto, ZICOVICH WILSON STEINMAN, CLAUDIO MARCELO, Civalleri, Bartolomeo, Maschio, Lorenzo, Rérat, Michel, Casassa, Silvia, Baima, Jacopo, Salustro, Simone, Kirtman, Bernard
Contributors: Dovesi, Roberto, Erba, Alessandro*, Orlando, Roberto, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Maschio, Lorenzo, Rérat, Michel, Casassa, Silvia, Baima, Jacopo, Salustro, Simone, Kirtman, Bernard
Subject Terms: condensed matter, density functional theory, quantum mechanic, Biochemistry, Computer Science Applications1707 Computer Vision and Pattern Recognition, Physical and Theoretical Chemistry, Computational Mathematic, Materials Chemistry2506 Metals and Alloys
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000435286700004; volume:8; issue:4; firstpage:e1360-1; lastpage:e1360-36; numberofpages:36; journal:WILEY INTERDISCIPLINARY REVIEWS. COMPUTATIONAL MOLECULAR SCIENCE; http://hdl.handle.net/2318/1685809; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85044389389; http://onlinelibrary.wiley.com/journal/10.1111/(ISSN)1759-0884
Contributors: Arble, Chri, Tong, Xiao, Giordano, Livia, Newberg, John T.*, Ferrari, Anna Maria
Subject Terms: Density functional theory, Monolayer, Nickel oxide, Water dissociation, X-ray photoelectron spectroscopy, Electronic, Optical and Magnetic Material, Surfaces and Interface, Surfaces, Coatings and Film, Materials Chemistry2506 Metals and Alloys
Time: 2506
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000441177500048; volume:660; firstpage:365; lastpage:372; numberofpages:8; journal:THIN SOLID FILMS; http://hdl.handle.net/2318/1692581; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85048930804; http://www.journals.elsevier.com/journal-of-the-energy-institute
Authors: Renzi, Polyssena, Hioe, Johnny, Gschwind, Ruth M.
Contributors: Renzi, Polyssena, Hioe, Johnny, Gschwind, Ruth M.
Subject Terms: chemistry (all), asymmetric aldol reaction, density-functional theory, prolinol ether enamine, hydrogen-bond, alpha, beta-unsaturated aldehyde, dienamine catalysi, formation pathway, scalar coupling, ab-initio, imines
Relation: info:eu-repo/semantics/altIdentifier/pmid/29172479; info:eu-repo/semantics/altIdentifier/wos/WOS:000418626000007; volume:50; issue:12; firstpage:2936; lastpage:2948; numberofpages:13; journal:ACCOUNTS OF CHEMICAL RESEARCH; info:eu-repo/grantAgreement/EC/H2020/ERC-CoG 614182; http://hdl.handle.net/2318/1729052; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85038874847
Contributors: Macià Escatllar, Antoni, Ugliengo, Piero, Bromley, Stefan
Subject Terms: hydroxylated silica, nanocluster, free energy, density functional theory, forcefields
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000412058700002; volume:5; issue:3; firstpage:41; lastpage:52; numberofpages:12; journal:INORGANICS; http://hdl.handle.net/2318/1656199; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85045416286; http://www.mdpi.com/2304-6740/5/3/41
Authors: Martini, Luca Matteo, MARANZANA, Andrea, TONACHINI, Glauco, Bortolotti, Giulia, Scapinello, Marco, Scotoni, Mario, Guella, Graziano, Dilecce, Giorgio, Tosi, Paolo
Contributors: Martini, Luca Matteo, Maranzana, Andrea, Tonachini, Glauco, Bortolotti, Giulia, Scapinello, Marco, Scotoni, Mario, Guella, Graziano, Dilecce, Giorgio, Tosi, Paolo
Subject Terms: Density-functional theory (DFT), Laser-induced fluorescence (LIF), Lipid, Plasma jet, Radical, Condensed Matter Physic, Polymers and Plastics
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000413045800006; volume:14; issue:e1600254; firstpage:1; lastpage:17; numberofpages:17; journal:PLASMA PROCESSES AND POLYMERS; http://hdl.handle.net/2318/1653583; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85018927276
Contributors: Baima, Jacopo, Ferrabone, Matteo, Orlando, Roberto, Erba, Alessandro, Dovesi, Roberto
Subject Terms: Density functional theory, Entropy, Hybrid functional, Inelastic neutron scattering, Phonon density of state, Specific heat, Geochemistry and Petrology, Materials Science (all)
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000369913500006; volume:43; issue:2; firstpage:137; lastpage:149; numberofpages:13; journal:PHYSICS AND CHEMISTRY OF MINERALS; http://hdl.handle.net/2318/1563506; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84957438748; http://link.springer.de/link/service/journals/00269/index.htm
Authors: Armaković, S. J, Armaković, S., Finčur, N. L., Šibul, F., Šetrajčić, J. P., Abramović, B. F., VIONE, Davide Vittorio
Contributors: Armaković, S.J, Armaković, S., Finčur, N.L., Šibul, F., Vione, D., Šetrajčić, J.P., Abramović, B.F.
Subject Terms: DENSITY-FUNCTIONAL THEORY, NBO ANALYSIS, AQUEOUS-SOLUTION, BETA-BLOCKERS, FT-IR, LIGHT ILLUMINATION, HYDROGEN-PEROXIDE, WATER, DFT, PHARMACEUTICALS
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000356865500077; volume:5; issue:67; firstpage:54589; lastpage:54604; numberofpages:16; journal:RSC ADVANCES; http://hdl.handle.net/2318/1543002; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84934923632; http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra10523d