Authors: Defant, Andrea, Mancini, Ines
Contributors: Defant, Andrea, Mancini, Ines
Subject Terms: marine metabolite, polyarsenical, structural characterization, calculated NMR spectrum, chemical shift, density functional theory, GIAO, CSGT
File Description: ELETTRONICO
Relation: volume:21; issue:10; firstpage:511; lastpage:523; numberofpages:13; journal:MARINE DRUGS; https://hdl.handle.net/11572/391877
Authors: Baptista L. A., Dutta R. C., Sevilla M., Heidari M., Potestio R., Kremer K., Cortes-Huerto R.
Contributors: Baptista, L. A., Dutta, R. C., Sevilla, M., Heidari, M., Potestio, R., Kremer, K., Cortes-Huerto, R.
Subject Terms: density functional theory, excess chemical potential, Kirkwood–Buff theory, liquids and liquid mixture, molecular dynamic, multiscale methods
Relation: info:eu-repo/semantics/altIdentifier/pmid/33690194; info:eu-repo/semantics/altIdentifier/wos/WOS:000644189800001; volume:33; issue:18; firstpage:184003.1; lastpage:184003.12; journal:JOURNAL OF PHYSICS. CONDENSED MATTER; info:eu-repo/grantAgreement/EC/H2020/758588; http://hdl.handle.net/11572/309621; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85105506132; https://iopscience.iop.org/article/10.1088/1361-648X/abed1d
Authors: Timrov, Iurii, Agrawal, Piyush, Zhang, Xinyu, Erat, Selma, Liu, Riping, Braun, Artur, Cococcioni, Matteo, Calandra, Matteo, Marzari, Nicola, Passerone, Daniele
Contributors: Timrov, Iurii, Agrawal, Piyush, Zhang, Xinyu, Erat, Selma, Liu, Riping, Braun, Artur, Cococcioni, Matteo, Calandra, Matteo, Marzari, Nicola, Passerone, Daniele
Subject Terms: RESEARCH AREAS: Density of states, Electronic structure, PHYSICAL SYSTEMS: Transition-metal rare-earth alloy, TECHNIQUES: DFT+U, Density functional calculations, Density functional theory, X-ray absorption near-edge spectroscopy, CONDENSED MATTER & MATERIALS PHYSICS
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000604156100002; volume:2; issue:3; firstpage:033265.1; lastpage:033265.16; journal:PHYSICAL REVIEW RESEARCH; http://hdl.handle.net/11572/273381; https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.033265
Authors: Morresi T., Pedrielli A., Beccara S. A., Gabbrielli R., Pugno N. M., Taioli S.
Contributors: Morresi, T., Pedrielli, A., Beccara, S. A., Gabbrielli, R., Pugno, N. M., Taioli, S.
Subject Terms: Augmentation, Density functional theory, Electronic and mechanical propertie, Graphene allotropes with low density, Stress-strain curves
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000514195100055; volume:159; firstpage:512; lastpage:526; numberofpages:15; journal:CARBON; info:eu-repo/grantAgreement/EC/H2020/732344; http://hdl.handle.net/11572/253360; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85077314352; http://www.journals.elsevier.com/carbon/
Authors: De Sousa J. M., Bizao R. A., Sousa Filho V. P., Aguiar A. L., Coluci V. R., Pugno N. M., Girao E. C., Souza Filho A. G., Galvao D. S.
Contributors: De Sousa, J. M., Bizao, R. A., Sousa Filho, V. P., Aguiar, A. L., Coluci, V. R., Pugno, N. M., Girao, E. C., Souza Filho, A. G., Galvao, D. S.
Subject Terms: Carbon nanotube, Density functional theory, Graphyne, Mechanical propertie, Nanotechnology, Reactive molecular dynamics
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000498062100003; volume:170; numberofpages:9; journal:COMPUTATIONAL MATERIALS SCIENCE; info:eu-repo/grantAgreement/EC/H2020/732344, 785219; http://hdl.handle.net/11572/242200; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85070087758; https://www.journals.elsevier.com/computational-materials-science
Authors: Bianco R., Errea I., Calandra M., Mauri F.
Contributors: Bianco, R., Errea, I., Calandra, M., Mauri, F.
Subject Terms: Anharmonic lattice dynamics, Crystal structure, Phase transitions, Pressure effect, High-temperature superconductor, Density functional theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000434628200001; volume:97; issue:21; firstpage:214101.1; lastpage:214101.16; journal:PHYSICAL REVIEW. B; http://hdl.handle.net/11572/259789; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85048438121; https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.214101
Authors: Petri Tähtinen, Graziano Guella, Giacomo Saielli, Cécile Debitus, Edouard Hnawia, Ines Mancini
Contributors: Tähtinen, Petri, Guella, Graziano, Saielli, Giacomo, Debitus, Cécile, Hnawia, Edouard, Mancini, Ines
Subject Terms: antibacterial, arsenical, calculated NMR spectrum, density functional theory, natural product, NMR spectroscopy, structure elucidation, sulfur metabolite, Drug Discovery3003 Pharmaceutical Science
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/30314382; info:eu-repo/semantics/altIdentifier/wos/WOS:000448819600040; volume:16; issue:10; firstpage:382; lastpage:395; numberofpages:14; journal:MARINE DRUGS; http://hdl.handle.net/11572/217297; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85054896674
Authors: Kumbhakar, P, Parui, A, Ambekar, RS, Mukherjee, M, Siddique, S, Pugno, NM, Singh, AK, Tiwary, CS
Contributors: Kumbhakar, P, Parui, A, Ambekar, R, Mukherjee, M, Siddique, S, Pugno, Nm, Singh, Ak, Tiwary, Cs
Subject Terms: 2D material, 3D printing structure, density functional theory, droplet, energy harvesting
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000877794700001; volume:2022; firstpage:2200296; numberofpages:10; journal:ADVANCED SUSTAINABLE SYSTEMS; https://hdl.handle.net/11572/362243; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85141347166
Authors: Giannozzi P., Andreussi O., Brumme T., Bunau O., Buongiorno Nardelli M., Calandra M., Car R., Cavazzoni C., Ceresoli D., Cococcioni M., Colonna N., Carnimeo I., Dal Corso A., De Gironcoli S., Delugas P., Distasio R. A., Ferretti A., Floris A., Fratesi G., Fugallo G., Gebauer R., Gerstmann U., Giustino F., Gorni T., Jia J., Kawamura M., Ko H. -Y., Kokalj A., Kucukbenli E., Lazzeri M., Marsili M., Marzari N., Mauri F., Nguyen N. L., Nguyen H. -V., Otero-De-La-Roza A., Paulatto L., Ponce S., Rocca D., Sabatini R., Santra B., Schlipf M., Seitsonen A. P., Smogunov A., Timrov I., Thonhauser T., Umari P., Vast N., Wu X., Baroni S.
Contributors: Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., De Gironcoli, S., Delugas, P., Distasio, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., H. -Y., Ko, Kokalj, A., Kucukbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H. -V., Otero-De-La-Roza, A., Paulatto, L., Ponce, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S.
Subject Terms: density-functional perturbation theory, density-functional theory, first-principles simulation, many-body perturbation theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000413705400001; volume:2017, 29; issue:46; journal:JOURNAL OF PHYSICS. CONDENSED MATTER; http://hdl.handle.net/11572/259916; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85036470554; https://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/pdf
Authors: Sohier, Thibault, Calandra, Matteo, Mauri, Francesco
Contributors: Sohier, Thibault, Calandra, Matteo, Mauri, Francesco
Subject Terms: Transport phenomena, dimensional system, Density functional theory
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000408703600006; volume:96; issue:7; firstpage:075448.1; lastpage:075448.21; journal:PHYSICAL REVIEW. B; info:eu-repo/grantAgreement/EC/H2020/696656; http://hdl.handle.net/11572/259858; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85028971690; https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.075448
Authors: Sohier, Thibault, Calandra, Matteo, Mauri, Francesco
Contributors: Sohier, Thibault, Calandra, Matteo, Mauri, Francesco
Subject Terms: Electric polarization, Electrical conductivity, Optical phonon, Transition-metal dichalcogenide, Density functional theory, Plane wave
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000413847800007; volume:96; issue:15; firstpage:159904.1; lastpage:159904.1; journal:PHYSICAL REVIEW. B; http://hdl.handle.net/11572/259864; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85037687284; https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.159904
Authors: Pamuk B., Baima J., Mauri F., Calandra M.
Contributors: Pamuk, B., Baima, J., Mauri, F., Calandra, M.
Subject Terms: Electron-phonon coupling, Surface state, Graphene, Magnetic multilayer, Density functional theory, First-principles calculations, Hybrid functionals
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000394658900010; volume:95; issue:7; firstpage:075422.1; lastpage:075422.8; journal:PHYSICAL REVIEW. B; http://hdl.handle.net/11572/259856; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85014563200; https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.075422
Authors: S. Taioli, R. Gabbrielli, S. Simonucci, A. Iorio, Pugno, Nicola
Contributors: Taioli, S., Gabbrielli, R., Simonucci, S., Pugno, Nicola, Iorio, A.
Subject Terms: Beltrami pseudosphere, classical force field, constrained optimization in non-Euclidean space, density functional theory, discrete space-time, graphene, Thomson problem, Condensed Matter Physic, Materials Science (all)
Relation: info:eu-repo/semantics/altIdentifier/pmid/26941210; info:eu-repo/semantics/altIdentifier/wos/WOS:000371905200001; volume:28; issue:13; firstpage:13LT01; numberofpages:5; journal:JOURNAL OF PHYSICS. CONDENSED MATTER; info:eu-repo/grantAgreement/EC/FP7/279985; http://hdl.handle.net/11572/151535; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84960352669
Authors: Borinaga M., Errea I., Calandra M., Mauri F., Bergara A.
Contributors: Borinaga, M., Errea, I., Calandra, M., Mauri, F., Bergara, A.
Subject Terms: Anharmonic lattice dynamics, Electron-phonon coupling, Superconductivity, Elemental materials, High-temperature superconductor, Density functional theory, Free-electron model, Linear response theory, Perturbation theory, Random phase approximation
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000376244900002; volume:93; issue:17; firstpage:174308.1; lastpage:174308.8; journal:PHYSICAL REVIEW. B; http://hdl.handle.net/11572/259930; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84969262307; https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.174308
Authors: Mukherjee B., Flor A., Scardi P.
Contributors: Mukherjee, B., Flor, A., Scardi, P.
Subject Terms: Density functional theory calculation, Molecular dynamic, Nanoparticle surface, Reax-FF, X-ray powder diffraction
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000608509800005; volume:541 (2020); firstpage:148508-01; lastpage:148508-12; numberofpages:12; journal:APPLIED SURFACE SCIENCE; http://hdl.handle.net/11572/285657; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85096831044; https://arxiv.org/ftp/arxiv/papers/2009/2009.04736.pdf
Authors: Turelli, Michele
Contributors: Adamo, Carlo, Turelli, Michele, Lattanzi, Gianluca
Subject Terms: theoretical chemistry, density functional theory, molecular dynamics, physical chemistry, organic photovoltaics, organic solar cells, Settore CHIM/02 - Chimica Fisica
Relation: firstpage:1; lastpage:124; numberofpages:124; alleditors:Adamo, Carlo; http://hdl.handle.net/11572/294003
Authors: Nery, Jean Paul, Calandra, Matteo, Mauri, Francesco
Contributors: Nery, Jean Paul, Calandra, Matteo, Mauri, Francesco
Subject Terms: Bernal, density functional theory, friction, graphene, long-range ABC order, rhombohedral, shear stress
Relation: info:eu-repo/semantics/altIdentifier/pmid/32525317; volume:20; issue:7; firstpage:5017-5023; lastpage:5023; journal:NANO LETTERS; http://hdl.handle.net/11572/271255
Authors: Zhou, Jianqiang Sky, Monacelli, Lorenzo, Bianco, Raffaello, Errea, Ion, Mauri, Francesco, Calandra, Matteo
Contributors: Zhou, Jianqiang Sky, Monacelli, Lorenzo, Bianco, Raffaello, Errea, Ion, Mauri, Francesco, Calandra, Matteo
Subject Terms: Anharmonicity, Charge density wave, Density functional theory, Dichalcogenides
Relation: info:eu-repo/semantics/altIdentifier/pmid/32496779; volume:20; issue:7; firstpage:4809; lastpage:4815; numberofpages:7; journal:NANO LETTERS; https://hdl.handle.net/11572/271253
Authors: Romanin D., Sohier T., Daghero D., Mauri F., Gonnelli R. S., Calandra M.
Contributors: Romanin, D., Sohier, T., Daghero, D., Mauri, F., Gonnelli, R. S., Calandra, M.
Subject Terms: Density functional theory, Diamond, Electron-phonon interaction, Electronic propertie, Ionic gating, Vibrational properties
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000488957400080; volume:496; firstpage:143709; journal:APPLIED SURFACE SCIENCE; http://hdl.handle.net/11572/259665; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85071666541
Authors: Tresca C., Calandra M.
Contributors: Tresca, C., Calandra, M.
Subject Terms: 2D material, charge density wave, density functional theory, electronic propertie, magnetism, transition metal dichalcogenides
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000471655100002; volume:6; issue:3; firstpage:035041; journal:2D MATERIALS; http://hdl.handle.net/11572/253848; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85071128370; https://iopscience.iop.org/article/10.1088/2053-1583/ab23c0/pdf