Showing 1 - 15 results of 15 for search 'DENSITY functional theory' Narrow Search
Search Tools: Email this Search — Save search to account
2
Academic Journal
MCD and Induced CD of a Tetraphenoxyperylene-Based Dye in Chiral Solvents: An Experimental and Computational Study

Authors: Ghidinelli, S, Fuse, M, Mazzeo, G, Abbate, S, Longhi, G

Contributors: Ghidinelli, S, Fuse, M, Mazzeo, G, Abbate, S, Longhi, G

Subject Terms: Lumogen Red 300, circular dichroism (CD), magnetic circular dichroism (MCD), time-dependent density functional theory (TDDFT) calculation, B term, chiral solvent, symmetry breaking

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000816131200001; volume:14; issue:6; firstpage:1108; journal:SYMMETRY; https://hdl.handle.net/11379/565363; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85131518102

Availability: https://doi.org/10.3390/sym14061108
https://hdl.handle.net/11379/565363

Zugang prüfen (DOI)

Save to List
3
Academic Journal
Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals

Authors: Barone V., Ceselin G., Fuse' M., Tasinato N.

Contributors: Barone, V., Ceselin, G., Fuse', M., Tasinato, N.

Subject Terms: Astrochemical molecule, Atmospheric molecule, Benchmark, Density functional theory, Quantum chemistry, Rotational spectroscopy, Vibrational spectroscopy

Relation: info:eu-repo/semantics/altIdentifier/pmid/33195078; info:eu-repo/semantics/altIdentifier/wos/WOS:000586026400001; volume:8; firstpage:584203; journal:FRONTIERS IN CHEMISTRY; http://hdl.handle.net/11379/552555; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85100844034

Availability: https://doi.org/10.3389/fchem.2020.584203
http://hdl.handle.net/11379/552555

Zugang prüfen (DOI)

Save to List
4
Academic Journal
Vibrational circular dichroism detects symmetry breaking due to conformational mobility in C2-Symmetry chiral molecules and provides further insight into inter-chromophoric interactions

Authors: Mazzeo G., Abbate S., Boiadjiev S. E., Lightner D. A., Longhi G.

Contributors: Mazzeo, G., Abbate, S., Boiadjiev, S. E., Lightner, D. A., Longhi, G.

Subject Terms: Bicyclic dione, C2-symmetry, Density functional theory calculations (DFT), Electronic circular dichroism (ECD), Vibrational circular dichroism (VCD)

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000593858100001; volume:12; issue:11; firstpage:1; lastpage:13; numberofpages:13; journal:SYMMETRY; http://hdl.handle.net/11379/535652; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85093942662

Availability: https://doi.org/10.3390/sym12111752
http://hdl.handle.net/11379/535652

Zugang prüfen (DOI)

Save to List
5
Academic Journal
Evaluation of molecular polarizability and of intensity carrying modes contributions in circular dichroism spectroscopies

Authors: Zanchi C., Longhi G., Abbate S., Pellegrini G., Biagioni P., Tommasini M.

Contributors: Zanchi, C., Longhi, G., Abbate, S., Pellegrini, G., Biagioni, P., Tommasini, M.

Subject Terms: computational molecular spectroscopy, density functional theory, dissymmetry factor g(w), Intensity Carrying Modes (ICM), VCD intensity

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000498058600216; volume:9; issue:21; firstpage:4691; journal:APPLIED SCIENCES; http://hdl.handle.net/11379/528280; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85075195690; https://www.mdpi.com/2076-3417/9/21/4691

Availability: https://doi.org/10.3390/app9214691
http://hdl.handle.net/11379/528280
https://www.mdpi.com/2076-3417/9/21/4691

Zugang prüfen (DOI)

Save to List
7
Academic Journal
Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol

Authors: Cerezo, Javier, Aranda, Daniel, Avila Ferrer, Francisco J., Prampolini, Giacomo, Mazzeo, Giuseppe, Longhi, Giovanna, Abbate, Sergio, Santoro, Fabrizio

Contributors: Cerezo, Javier, Aranda, Daniel, Avila Ferrer, Francisco J., Prampolini, Giacomo, Mazzeo, Giuseppe, Longhi, Giovanna, Abbate, Sergio, Santoro, Fabrizio

Subject Terms: anharmonic classical treatment of slow coordinate, electronic circular dichroism, mixed quantum/classical method, TD-density functional theory computation, vibronic spectra, Analytical Chemistry, Catalysi, Pharmacology, Drug Discovery3003 Pharmaceutical Science, Spectroscopy, Organic Chemistry

File Description: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/pmid/29660182; info:eu-repo/semantics/altIdentifier/wos/WOS:000437270200004; volume:30; issue:6; firstpage:730; lastpage:743; numberofpages:14; journal:CHIRALITY; http://hdl.handle.net/11379/514168; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85045759654; http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1520-636X

Availability: https://doi.org/10.1002/chir.22853
http://hdl.handle.net/11379/514168

Zugang prüfen (DOI)

Save to List
8
Academic Journal
On the aggregation of bilirubinoids in solution as evidenced by VCD and ECD spectroscopy and DFT calculations

Authors: Ghidinelli, Simone, Longhi, Giovanna, Mazzeo, Giuseppe, Abbate, Sergio, Boiadjiev, Stefan E., Lightner, David A.

Contributors: Ghidinelli, Simone, Longhi, Giovanna, Mazzeo, Giuseppe, Abbate, Sergio, Boiadjiev, Stefan E., Lightner, David A.

Subject Terms: aggregation, bilirubin, density functional theory (DFT), dimer, hydrogen bond, vibrational circular dichroism (VCD), Analytical Chemistry, Catalysi, Pharmacology, Drug Discovery3003 Pharmaceutical Science, Spectroscopy, Organic Chemistry

Relation: info:eu-repo/semantics/altIdentifier/pmid/29083054; info:eu-repo/semantics/altIdentifier/wos/WOS:000419238300002; volume:30; issue:1; firstpage:19; lastpage:28; numberofpages:10; journal:CHIRALITY; http://hdl.handle.net/11379/501289; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85033217835; http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1520-636X

Availability: https://doi.org/10.1002/chir.22776
http://hdl.handle.net/11379/501289

Zugang prüfen (DOI)

Save to List
10
Academic Journal
Enantiomeric 4-Acylamino-6-alkyloxy-2 Alkylthiopyrimidines As Potential A3 Adenosine Receptor Antagonists: HPLC Chiral Resolution and Absolute Configuration Assignment by a Full Set of Chiroptical Spectroscopy

Authors: Rossi, Daniela, Nasti, Rita, Marra, Annamaria, Meneghini, Silvia, Cosimelli, Barbara, Greco, Giovanni, Novellino, Ettore, Da Settimo, Federico, Martini, Claudia, Taliani, Sabrina, Collina, Simona, MAZZEO, Giuseppe, LONGHI, Giovanna, MEMO, Maurizio, ABBATE, Sergio

Contributors: Rossi, Daniela, Nasti, Rita, Marra, Annamaria, Meneghini, Silvia, Mazzeo, Giuseppe, Longhi, Giovanna, Memo, Maurizio, Cosimelli, Barbara, Greco, Giovanni, Novellino, Ettore, Da Settimo, Federico, Martini, Claudia, Taliani, Sabrina, Abbate, Sergio, Collina, Simona

Subject Terms: A3 adenosine receptor antagonist, absolute configuration assignment, chiral HPLC, Density Functional Theory (DFT), electronic circular dichroism (ECD), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), Analytical Chemistry, Catalysi, Pharmacology, Drug Discovery3003 Pharmaceutical Science, Spectroscopy, Organic Chemistry

File Description: ELETTRONICO

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/11379/488027; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84963978807; http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1520-636X

Availability: https://doi.org/10.1002/chir.22599
http://hdl.handle.net/11379/488027

Zugang prüfen (DOI)

Save to List
11
Academic Journal
Vibrational Circular Dichroism (VCD) Reveals Subtle Conformational Aspects and Intermolecular Interactions in the Carnitine Family

Authors: MAZZEO, Giuseppe, ABBATE, Sergio, LONGHI, Giovanna, CASTIGLIONI, Ettore, Villani, Claudio

Contributors: Mazzeo, Giuseppe, Abbate, Sergio, Longhi, Giovanna, Castiglioni, Ettore, Villani, Claudio

Subject Terms: Carnitine, Density Functional Theory (DFT), Vibrational Circular Dichroism (VCD)

File Description: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000364635600006; volume:27; issue:12; firstpage:907; lastpage:913; numberofpages:7; journal:CHIRALITY; http://hdl.handle.net/11379/463857; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84946223704

Availability: https://doi.org/10.1002/chir.22532
http://hdl.handle.net/11379/463857

Zugang prüfen (DOI)

Save to List
12
Academic Journal
Absolute Configuration Assignment of a Paraconic Acid Derivative via Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculation

Authors: Meninno, Sara, Rizzo, Paola, Monaco, Guglielmo, Lattanzi, Alessandra, Zanasi, Riccardo, ABBATE, Sergio, LONGHI, Giovanna, MAZZEO, Giuseppe

Contributors: Meninno, Sara, Rizzo, Paola, Abbate, Sergio, Longhi, Giovanna, Mazzeo, Giuseppe, Monaco, Guglielmo, Lattanzi, Alessandra, Zanasi, Riccardo

Subject Terms: absolute configuration, density functional theory, paraconic acid derivative, quaternary stereocenter, vibrational circular dichroism, γ-butyrolactones

File Description: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/pmid/26634798; info:eu-repo/semantics/altIdentifier/wos/WOS:000369431900002; firstpage:n/a; lastpage:n/a; journal:CHIRALITY; http://hdl.handle.net/11379/463852; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84957562560

Availability: https://doi.org/10.1002/chir.22553
http://hdl.handle.net/11379/463852

Zugang prüfen (DOI)

Save to List
14
Academic Journal
Theoretical investigation and computational evaluation of overtone and combination features in resonance Raman spectra of polyenes and carotenoids

Authors: Tommasini M., Zerbi G., LONGHI, Giovanna, ABBATE, Sergio

Contributors: Tommasini, M., Longhi, Giovanna, Abbate, Sergio, Zerbi, G.

Subject Terms: resonance Raman spectroscopy, overtones and combination, density functional theory, β-carotene, quantum chemistry

File Description: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000329687100013; volume:45; issue:1; firstpage:89; lastpage:96; numberofpages:8; journal:JOURNAL OF RAMAN SPECTROSCOPY; http://hdl.handle.net/11379/454738; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84892554885

Availability: https://doi.org/10.1002/jrs.4415
http://hdl.handle.net/11379/454738

Zugang prüfen (DOI)

Save to List
15
Academic Journal
Experimental and Calculated CPL Spectra and Related Spectroscopic Data of Camphor and Other Simple Chiral Bicyclic Ketones

Authors: LONGHI, Giovanna, CASTIGLIONI, Ettore, ABBATE, Sergio, LEBON, France, Lightner D. A.

Contributors: Longhi, Giovanna, Castiglioni, Ettore, Abbate, Sergio, Lebon, France, Lightner, D. A.

Subject Terms: circular dichroism (CD), circularly polarized luminescence (CPL), g factor, TDDFT (Time-Dependent Density Functional Theory) calculations, ground and excited state, VCD (vibrational circular dichroism), [2.2.1] and [2.2.2] bicyclic ketones, octant rule

File Description: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000325935900002; volume:25; issue:10; firstpage:589; lastpage:599; numberofpages:11; journal:CHIRALITY; http://hdl.handle.net/11379/454734; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84883865645

Availability: https://doi.org/10.1002/chir.22176
http://hdl.handle.net/11379/454734

Zugang prüfen (DOI)

Save to List