Contributors: Liao, S., Porta, A., Cheng, X., Ma, X., Zanoni, G., Zhang, L.
Subject Terms: conjugation, gold, ligand design, reaction mechanism, synthetic method, Alkyne, Amine, Catalysi, Density Functional Theory, Ligand, Molecular Conformation, Propanol, Stereoisomerism
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/pmid/29704310; info:eu-repo/semantics/altIdentifier/wos/WOS:000436402100058; volume:57; issue:27; firstpage:8250; lastpage:8254; numberofpages:5; journal:ANGEWANDTE CHEMIE. INTERNATIONAL EDITION; http://hdl.handle.net/11571/1398475; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85049008490
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., 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.
Subject Terms: density-functional theory, density-functional perturbation theory, many-body perturbation theory, first-principles simulations
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/pmid/29064822; info:eu-repo/semantics/altIdentifier/wos/WOS:000413705400001; volume:29; issue:46; firstpage:465901; journal:JOURNAL OF PHYSICS. CONDENSED MATTER; http://hdl.handle.net/11571/1265746; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85036470554; http://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/pdf
Authors: Bemis C. Y., Ungarean C. N., Shved A. S., Jamieson C. S., Hwang T., Lee K. S., Houk K. N., Sarlah D.
Contributors: Bemis, C. Y., Ungarean, C. N., Shved, A. S., Jamieson, C. S., Hwang, T., Lee, K. S., Houk, K. N., Sarlah, D.
Subject Terms: Biological Product, Cycloaddition Reaction, Density Functional Theory, Heterocyclic Compounds, 4 or More Ring, Molecular Conformation, Monocyclic Sesquiterpene, Sesquiterpene, Stereoisomerism, Tropolone
Relation: info:eu-repo/semantics/altIdentifier/pmid/33825475; info:eu-repo/semantics/altIdentifier/wos/WOS:000643591600051; volume:143; issue:15; firstpage:6006; lastpage:6017; numberofpages:12; journal:JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; http://hdl.handle.net/11571/1451374; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85104969932
Authors: Nemeth P., Mccoll K., Smith R. L., Murri M., Garvie L. A. J., Alvaro M., Pecz B., Jones A. P., Cora F., Salzmann C. G., Mcmillan P. F.
Contributors: Nemeth, P., Mccoll, K., Smith, R. L., Murri, M., Garvie, L. A. J., Alvaro, M., Pecz, B., Jones, A. P., Cora, F., Salzmann, C. G., Mcmillan, P. F.
Subject Terms: Density functional theory calculation, Graphene-diamond nanocomposite, High-resolution tem, Mechanical propertie, Sp, and sp, bonded nanomaterials
Time: 2, 3
Relation: info:eu-repo/semantics/altIdentifier/pmid/32267704; info:eu-repo/semantics/altIdentifier/wos/WOS:000535255300088; volume:20; issue:5; firstpage:3611; lastpage:3619; numberofpages:9; journal:NANO LETTERS; http://hdl.handle.net/11571/1352496; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85084693033
Authors: Coduri M., Casolo S., Jalarvo N., Scavini M.
Contributors: Coduri, M., Casolo, S., Jalarvo, N., Scavini, M.
Subject Terms: Density functional theory, Disorder, Ionic conductor, Pair distribution function
Relation: volume:52; issue:4; firstpage:712; lastpage:721; numberofpages:10; journal:JOURNAL OF APPLIED CRYSTALLOGRAPHY; http://hdl.handle.net/11571/1370573; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85068266607; https://scripts.iucr.org/cgi-bin/paper?kc5093
Authors: ROSSI, DANIELA, NASTI, RITA, MARRA, ANNAMARIA, MENEGHINI, SILVIA, COLLINA, SIMONA, Mazzeo, G., Longhi, G., Memo, M., Cosimelli, B., Greco, G., Novellino, E., Da Settimo, F., Martini, C., Taliani, S., Abbate, S.
Contributors: Rossi, Daniela, Nasti, Rita, Marra, Annamaria, Meneghini, Silvia, Mazzeo, G., Longhi, G., Memo, M., Cosimelli, B., Greco, G., Novellino, E., Da Settimo, F., Martini, C., Taliani, S., Abbate, S., Collina, Simona
Subject Terms: A3 adenosine receptor antagonist, Density Functional Theory (DFT), absolute configuration assignment, chiral HPLC, electronic circular dichroism (ECD), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD)
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000375148300013; volume:28; issue:5; firstpage:434; lastpage:440; numberofpages:7; journal:CHIRALITY; http://hdl.handle.net/11571/1162642; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84963978807
Authors: Sung C. -Y., Al Hashimi S., McCormick A., Cococcioni M., Tsapatsis M.
Contributors: Sung, C. -Y., Al Hashimi, S., Mccormick, A., Cococcioni, M., Tsapatsis, M.
Subject Terms: Cation-exchanged zeolite, Claus proce, Density functional theory, Desulfurization, Selective adsorption
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000316923900002; volume:172; firstpage:7; lastpage:12; numberofpages:6; journal:MICROPOROUS AND MESOPOROUS MATERIALS; http://hdl.handle.net/11571/1266426; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84873624960
Authors: Zhou F., Cococcioni M., Kang K., Ceder G.
Contributors: Zhou, F., Cococcioni, M., Kang, K., Ceder, G.
Subject Terms: Battery cathode, Density functional theory, LDA + U, Olivine, Redox potential
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000224648600011; volume:6; issue:11; firstpage:1144; lastpage:1148; numberofpages:5; journal:ELECTROCHEMISTRY COMMUNICATIONS; http://hdl.handle.net/11571/1279367; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-5644221398
Authors: Zhou F., Marianetti C. A., Cococcioni M., Morgan D., Ceder G.
Contributors: Zhou, F., Marianetti, C. A., Cococcioni, M., Morgan, D., Ceder, G.
Subject Terms: DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, BASIS-SET, LIFEPO4, STABILITY, CATHODES, SPECTRA
File Description: ELETTRONICO
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000222095700001; volume:69; issue:20; firstpage:1; lastpage:201101; numberofpages:201101; journal:PHYSICAL REVIEW. B, CONDENSED MATTER; http://hdl.handle.net/11571/1287686; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-37649028800
Authors: BOTTI, SILVANA, N. VAST, L. REINING, V. OLEVANO, ANDREANI, LUCIO
Contributors: Botti, Silvana, N., Vast, L., Reining, V., Olevano, Andreani, Lucio
Subject Terms: Semiconductor superlatice, density functional theory, dielectric response
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000223053300027; volume:70; issue:4; firstpage:045301/1; lastpage:045301/13; journal:PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS; http://hdl.handle.net/11571/113761; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-42749102502
Authors: BOTTI, SILVANA, ANDREANI, LUCIO, VAST N., REINING L., OLEVANO V.
Contributors: Botti, Silvana, Vast, N., Reining, L., Olevano, V., Andreani, Lucio
Subject Terms: Semiconductor superlattice, density-functional theory, local-field effects
File Description: STAMPA
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000179068000048; volume:89; firstpage:216803; lastpage:216803; journal:PHYSICAL REVIEW LETTERS; http://hdl.handle.net/11571/113644; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0037132202
Availability: http://hdl.handle.net/11571/113644
