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1

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

Jacquemin, Denis, Wathelet, Valérie, Perpète, Eric A., Adamo, Carlo

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 554 KB

english, 2009

2

Accurate Simulation of Optical Properties in Dyes

Jacquemin, Denis, Perpète, Eric A., Ciofini, Ilaria, Adamo, Carlo

Journal:

Accounts of Chemical Research

Year:

2009

Language:

english

File:

PDF, 1024 KB

english, 2009

3

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

Jacquemin, Denis, Perpète, Eric A., Ciofini, Ilaria, Adamo, Carlo, Valero, Rosendo, Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

4

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

Jacquemin, Denis, Perpète, Eric A., Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 452 KB

english, 2010

5

Human immunodeficiency virus type 2 (HIV-2) in Portugal: Clinical spectrum, circulating subtypes, virus isolation, and plasma viral load

Soriano, Vincent, Gomes, Perp�tua, Heneine, Walid, Holgu�n, Africa, Doruana, Manuela, Antunes, Rute, Mansinho, Kamal, Switzer, William M., Araujo, Carlos, Shanmugam, Vedapuri, Louren�o, Helena, Gonz�l

Journal:

Journal of Medical Virology

Year:

2000

Language:

english

File:

PDF, 105 KB

english, 2000

6

Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives

Preat, Julien, Michaux, Catherine, Jacquemin, Denis, Perpète, Eric A.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 425 KB

english, 2009

7

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

Cerón-Carrasco, J. P., Requena, A., Michaux, C., Perpète, E. A., Jacquemin, D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.60 MB

english, 2009

8

Theoretical Study of the Tautomerism in the One-Electron Oxidized Guanine−Cytosine Base Pair

Cerón-Carrasco, J. P., Requena, A., Perpète, E. A., Michaux, C., Jacquemin, D.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 2.09 MB

english, 2010

9

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

Champagne, Benoı̂t, Perpète, Eric A., van Gisbergen, Stan J. A., Baerends, Evert-Jan, Snijders, Jaap G., Soubra-Ghaoui, Chirine, Robins, Kathleen A., Kirtman, Bernard

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 369 KB

english, 1998

10

Assessment of long-range corrected functionals performance for n→π[sup

Jacquemin, Denis, Perpète, Eric A., Vydrov, Oleg A., Scuseria, Gustavo E., Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 333 KB

english, 2007

11

Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins

Jacquemin, Denis, Perpète, Eric A., Scalmani, Giovanni, Frisch, Michael J., Assfeld, Xavier, Ciofini, Ilaria, Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 416 KB

english, 2006

12

Substitution and chemical environment effects on the absorption spectrum of indigo

Jacquemin, Denis, Preat, Julien, Wathelet, Valérie, Perpète, Eric A.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 455 KB

english, 2006

13

Simulation of the Properties of a Photochromic Triad

Jacquemin, Denis, Perpète, Eric A., Maurel, François, Perrier, Aurélie

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.75 MB

english, 2010

14

Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes

Jacquemin, Denis, Perpète, Eric A., Maurel, François, Perrier, Aurélie

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.47 MB

english, 2010

15

Spectral Properties of Spirooxazine Photochromes: TD-DFT Insights

Perrier, Aurélie, Maurel, François, Perpète, Eric A., Wathelet, Valérie, Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.36 MB

english, 2009

16

Vibrational polarizability of polyacetylene chains

Champagne, Benoi^t, Perpète, Eric A., André, Jean-Marie

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.17 MB

english, 1994

17

Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: An assessment of electron correlation contributions

Jacquemin, Denis, André, Jean-Marie, Perpète, Eric A.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 426 KB

english, 2004

18

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

Jacquemin, Denis, Perpète, Eric A., Scalmani, Giovanni, Frisch, Michael J., Kobayashi, Rika, Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 471 KB

english, 2007

19

Binding of Cationic Conjugated Polymers to DNA: Atomistic Simulations of Adducts Involving the Dickerson’s Dodecamer

Preat, Julien, Zanuy, David, Perpète, Eric A., Alemán, Carlos

Journal:

Biomacromolecules

Year:

2011

Language:

english

File:

PDF, 4.14 MB

english, 2011

20

Comparison of Microhydration Methods: Protonated Glycine as a Working Example

Jacquemin, Denis, Michaux, Catherine, Perpète, Eric A., Frison, Gilles

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

21

studied by EPR

Perpe´tuo, G. J., Dantas, M. S. S., Gazzinelli, R., Pimenta, M. A.

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 364 KB

english, 1992

22

Doubly Closing or Not? Theoretical Analysis for Coupled Photochromes

Jacquemin, Denis, Perpète, Eric A., Maurel, François, Perrier, Aurélie

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 3.53 MB

english, 2010

23

Modeling the Microhydration of Protonated Alanine

Michaux, Catherine, Wouters, Johan, Perpète, Eric A., Jacquemin, Denis

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 1.14 MB

english, 2008

24

Stepwise Hydration of Protonated Proline

Michaux, Catherine, Wouters, Johan, Perpète, Eric A., Jacquemin, Denis

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 313 KB

english, 2008

25

Caudal Brainstem Raphe Nuclei: Neural Substrate for their Involvement in the Expression of Some Biological Rhythms

Nogueira, Maria In�s, Perp�tuo Pfeiffer, Claudia, Cioni Bittencourt, Jackson, Ribeiro do Vale, Luis Eduardo

Journal:

Biological Rhythm Research

Year:

1996

Language:

english

File:

PDF, 259 KB

english, 1996

26

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA

Cerón-Carrasco, J. P., Requena, A., Zúñiga, J., Michaux, C., Perpète, E. A., Jacquemin, D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.86 MB

english, 2009

27

Theoretical Investigation of the Geometries and UV−vis Spectra of Poly( l -glutamic acid) Featuring a Photochromic Azobenzene Side Chain

Loos, Pierre-François, Preat, Julien, Laurent, Adèle D., Michaux, Catherine, Jacquemin, Denis, Perpète, Eric A., Assfeld, Xavier

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 930 KB

english, 2008

28

Static vibrational polarizability of all-trans polyethylene and polysilane

Champagne, Beno�t, Perp�te, �ric, Andr�, Jean-Marie, Kirtman, Bernard

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1995

Language:

english

File:

PDF, 1017 KB

english, 1995

29

Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene

Jacquemin, Denis, Perpète, Eric A., André, Jean-Marie

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 376 KB

english, 2004

30

Vibrational and electronic second hyperpolarizabilities of all-trans polysilane chains

Perpète, Eric A., André, Jean-Marie, Champagne, Benoı̂t

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 856 KB

english, 1998

31

The VEPSY Updated Project: Virtual Reality in Clinical Psychology

Riva, G., Alcañiz, M., Anolli, L., Bacchetta, M., Baños, R., Beltrame, F., Botella, C., Galimberti, C., Gamberini, L., Gaggioli, A., Molinari, E., Mantovani, G., Nugues, P., Optale, G., Orsi, G., Perp

Journal:

CyberPsychology & Behavior

Year:

2001

Language:

english

File:

PDF, 113 KB

english, 2001

32

Theoretical investigation of substituted anthraquinone dyes

Jacquemin, Denis, Preat, Julien, Charlot, Magali, Wathelet, Valérie, André, Jean-Marie, Perpète, Eric A.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 323 KB

english, 2004

33

Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes

Jacquemin, Denis, Bouhy, Michaël, Perpète, Eric A.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 657 KB

english, 2006

34

Linear and nonlinear polarizabilities of polydiacetylene and polybutatriene chains: An ab initio coupled Hartree–Fock investigation

Perpète, Eric A., Champagne, Benoı̂t, Kirtman, Bernard

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 610 KB

english, 1997

35

First hyperpolarizability of polymethineimine with long-range corrected functionals

Jacquemin, Denis, Perpète, Eric A., Medved’, Miroslav, Scalmani, Giovanni, Frisch, Michael J., Kobayashi, Rika, Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 313 KB

english, 2007

36

Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109, 10489 (1998)]

Champagne, Benoı̂t, Perpète, Eric A., van Gisbergen, Stan J. A., Baerends, Evert-Jan, Snijders, Jaap G., Soubra-Ghaoui, Chirine, Robins, Kathleen A., Kirtman, Bernard

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 425 KB

english, 1999

37

Evaluation of serological and molecular tests used to identify Toxoplasma gondii infection in pregnant women attended in a public health service in São Paulo State, Brazil

Murata, Fernando Henrique Antunes, Ferreira, Marina Neves, Pereira-Chioccola, Vera Lucia, Spegiorin, Lígia Cosentino Junqueira Franco, da Silva Meira, Cristina, Gava, Ricardo, Carvalho, Aparecida Perp

Journal:

Diagnostic Microbiology and Infectious Disease

Year:

2017

Language:

english

File:

PDF, 694 KB

english, 2017

38

Biochemical characterization of digestive membrane-associated alkaline phosphatase from the velvet bean caterpillar Anticarsia gemmatalis

da Silva, Gabriela, Costa Ramos, Luís Felipe, dos Santos Seckler, Henrique, Mendonça Gomes, Fabio, Reis Cortines, Juliana, Ramos, Isabela, Dinis Anobom, Cristiane, de Alcantara Machado, Ednildo, Perpé

Journal:

Archives of Insect Biochemistry and Physiology

Year:

2019

Language:

english

File:

PDF, 1.40 MB

english, 2019

39

Long-term safety of paclitaxel drug-coated balloon-only angioplasty for de novo coronary artery disease: the SPARTAN DCB study

Merinopoulos, Ioannis, Gunawardena, Tharusha, Wickramarachchi, Upul, Richardson, Paul, Maart, Clint, Sreekumar, Sulfi, Sawh, Chris, Wistow, Trevor, Sarev, Toomas, Ryding, Alisdair, Gilbert, Tim, Perpe

Journal:

Clinical Research in Cardiology

Year:

2020

File:

PDF, 797 KB

2020