Volume 1040-1041

Computational and Theoretical Chemistry

Volume 1040-1041

1

QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin

Etienne, Thibaud, Assfeld, Xavier, Monari, Antonio

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.63 MB

english, 2014

2

Impurity effects on the electronic structure and spectra of spherical quantum dots by the 4-component relativistic coupled cluster method

Eliav, Ephraim, Yakobi, Hana, Kaldor, Uzi

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.85 MB

english, 2014

3

On the use of reduced active space in CASSCF calculations

Boggio-Pasqua, Martial, Groenhof, Gerrit

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.45 MB

english, 2014

4

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

Avila Ferrer, Francisco José, Cerezo, Javier, Soto, Juan, Improta, Roberto, Santoro, Fabrizio

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 859 KB

english, 2014

5

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

Sen, Kakali, Crespo-Otero, Rachel, Thiel, Walter, Barbatti, Mario

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

6

QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA

Etienne, Thibaud, Gattuso, Hugo, Monari, Antonio, Assfeld, Xavier

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 777 KB

english, 2014

7

Quantum dynamics of ultrafast exciton relaxation on a minimal lattice

Wahl, Jan, Binder, Robert, Burghardt, Irene

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 788 KB

english, 2014

8

The excited state behavior of cytosine in the gas phase: A TD-DFT study

Avila Ferrer, Francisco J., Santoro, Fabrizio, Improta, Roberto

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.47 MB

english, 2014

9

Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101

Fletcher, Katharyn, Dreuw, Andreas, Faraji, Shirin

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.57 MB

english, 2014

10

Choosing RASSCF orbital active spaces for multiple electronic states

Krausbeck, Florian, Mendive-Tapia, David, Thom, Alex J.W., Bearpark, Michael J.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 753 KB

english, 2014

11

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

Roca-Sanjuán, Daniel, Galván, Ignacio Fdez, Giussani, Angelo, Lindh, Roland

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

12

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

Nenov, Artur, Rivalta, Ivan, Mukamel, Shaul, Garavelli, Marco

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.94 MB

english, 2014

13

The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model

Eriksen, Janus J., Solanko, Lukasz M., Nåbo, Lina J., Wüstner, Daniel, Sauer, Stephan P.A., Kongsted, Jacob

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 655 KB

english, 2014

14

Combining ab initio multiconfigurational and Free Energy Gradient methods to study the π–π* excited state structure and properties of uracil in water

Bistafa, Carlos, Georg, Herbert C., Canuto, Sylvio

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

15

Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level

Varsano, Daniele, Coccia, Emanuele, Pulci, Olivia, Conte, Adriano Mosca, Guidoni, Leonardo

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.14 MB

english, 2014

16

Coverage dependence of the level alignment for methanol on TiO2(110)

Migani, Annapaola, Mowbray, Duncan J.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.75 MB

english, 2014

17

Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution

Frutos-Puerto, Samuel, Muñoz-Losa, Aurora, Martín, M. Elena, Aguilar, Manuel A.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.29 MB

english, 2014

18

Tuning molecular excitation energy with external forces

Rivero, Daniel, Fernández-González, Miguel Ángel, Frutos, Luis Manuel

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 831 KB

english, 2014

19

Acetamide as the model of the peptide bond: Nonadiabatic photodynamical simulations in the gas phase and in the argon matrix

Eckert-Maksić, Mirjana, Antol, Ivana, Vazdar, Mario

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

20

Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations

West, Aaron C., Barbatti, Mario, Lischka, Hans, Windus, Theresa L.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.61 MB

english, 2014

21

SORCI for photochemical and thermal reaction paths: A benchmark study

Schapiro, Igor, Neese, Frank

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 3.06 MB

english, 2014

22

Simulation of the π→

Cantatore, Valentina, Granucci, Giovanni, Persico, Maurizio

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.20 MB

english, 2014

23

Convergence of environment polarization effects in multiscale modeling of excitation energies

Beerepoot, Maarten T.P., Steindal, Arnfinn Hykkerud, Ruud, Kenneth, Olsen, Jógvan Magnus Haugaard, Kongsted, Jacob

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 716 KB

english, 2014

24

On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

Segarra-Martí, Javier, Roca-Sanjuán, Daniel, Merchán, Manuela

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.50 MB

english, 2014

25

Looking for the species responsible of the anomalous fluorescence band in ortho-, meta- and para-(di-tert-butylamino)benzonitrile

Mercier, Yannick, Reguero, Mar

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 783 KB

english, 2014

26

Influence of push–pull group substitution patterns on excited state properties of donor–acceptor co-monomers and their trimers

de Gier, Hilde D., Rietberg, Bernd J., Broer, Ria, Havenith, Remco W.A.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.60 MB

english, 2014

27

MR-ccCA: A route for accurate ground and excited state potential energy curves and spectroscopic properties for third-row diatomic molecules

South, Christopher, Schoendorff, George, Wilson, Angela K.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.31 MB

english, 2014

28

A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method

Caricato, Marco

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.11 MB

english, 2014

29

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Goez, Albrecht, Jacob, Christoph R., Neugebauer, Johannes

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.23 MB

english, 2014

30

2-Thiouracil deactivation pathways and triplet states population

Gobbo, João Paulo, Borin, Antonio Carlos

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.29 MB

english, 2014

31

Structural and spectroscopic properties of Ir(III) complexes with phenylpyridine ligands: Absorption spectra without and with spin–orbit-coupling

Brahim, Houari, Daniel, Chantal

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.73 MB

english, 2014

32

Excited states of porphyrin and porphycene aggregates: Computational insights

Bergendahl, L. Therese, Paterson, Martin J.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.99 MB

english, 2014

33

A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules

Helmich, Benjamin, Hättig, Christof

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 620 KB

english, 2014

34

A theoretical study on elementary building blocks for organic solar cells – Influence of a donor molecule on electronic spectrum of PCBM

Korona, Tatiana, Rutkowska-Zbik, Dorota

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

35

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

Bannwarth, Christoph, Grimme, Stefan

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 888 KB

english, 2014

36

In silico assessment of the HPLC–UV response coefficients

Brémond, Eric, Le Bahers, Tangui, Ricci, Gino, Ciofini, Ilaria, Adamo, Carlo

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 709 KB

english, 2014

37

Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models

Chibani, Siwar, Jacquemin, Denis, Laurent, Adèle D.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 641 KB

english, 2014

38

The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory

Pipolo, Silvio, Corni, Stefano, Cammi, Roberto

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 857 KB

english, 2014

39

Steering the excited state dynamics of a photoactive yellow protein chromophore analogue with external electric fields

Knoch, Fabian, Morozov, Dmitry, Boggio-Pasqua, Martial, Groenhof, Gerrit

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 739 KB

english, 2014

40

Preface

Corral, Inés, González, Leticia, Mennucci, Benedetta

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 184 KB

english, 2014

41

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 22 KB

english, 2014

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