"2010"
H
.Le-Thi-Thu, GC
.Cardoso, GM
.Casanola-Martin, Y
.Marrero-Ponce, A
.Puris, F
.Torrens, A
.Rescigno, C
.Abad,
'QSAR models for tyrosinase inhibitory activity description applying
modern statistical classification techniques: A comparative study
'
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
,(2010
),249
-259
Y
.Marrero-Ponce, ER
.Martinez-Albelo, GM
.Casanola-Martin, JA
.Castillo-Garit, Y
.Echeveria-Diaz, VR
.Zaldivar, J
.Tygat, JER
.Borges, R
.Garcia-Domenech, F
.Torrens, F
.Perez-Gimenez,
'Bond-based linear indices of the non-stochastic and stochastic
edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of
organic molecules
'
MOLECULAR DIVERSITY
,(2010
),731
-753
GM
.Casanola-Martin, Y
.Marrero-Ponce, MTH
.Khan, SB
.Khan, F
.Torrens, F
.Perez-Jimenez, A
.Rescigno, C
.Abad,
'Bond-Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In
vitro Tyrosinase Inhibitory Activity Elucidation
'
CHEMICAL BIOLOGY & DRUG DESIGN
,(2010
),538
-545
A
.Avramopoulos, L
.Serrano-Andres, J
.Li, MG
.Papadopoulos,
'On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the
Nonlinear Optical Properties of HXe2F
'
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
,(2010
),3365
-3372
D
.Begue, P
.Labeguerie, DY
.Zhang-Negrerie, A
.Avramopoulos, L
.Serrano-Andres, MG
.Papadopoulos,
'Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)(2). A
case study of the P_VMWCI2 algorithm including anharmonic effects
'
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
,(2010
),13746
-13751
JM
.Oliva, A
.Fernandez-Barbero, L
.Serrano-Andres, M
.Canle, JA
.Santaballa, MI
.Fernandez,
'Energy landscapes in diexo and exo/endo isomers derived from Li2B12H12
'
CHEMICAL PHYSICS LETTERS
,20
(2010
),172
-177
JA
.Gamez, L
.Serrano-Andres, M
.Yanez,
'Asymmetry and Non-Adiabaticity in Fragmentation of Disulfide Bonds upon
Electron Capture
'
CHEMPHYSCHEM
,(2010
),2530
-2538
RD
.Costa, G
.Fernandez, L
.Sanchez, N
.Martin, E
.Orti, HJ
.Bolink,
'Dumbbell-Shaped Dinuclear Iridium Complexes and Their Application to
Light-Emitting Electrochemical Cells
'
CHEMISTRY-A EUROPEAN JOURNAL
,(2010
),9855
-9863
Y
.Marrero-Ponce, GM
.Casanola-Martin, MTH
.Khan, F
.Torrens, A
.Rescigno, C
.Abad,
'Ligand-Based Computer-Aided Discovery of Tyrosinase Inhibitors.
Applications of the TOMOCOMD-CARDD Method to the Elucidation of New
Compounds
'
CURRENT PHARMACEUTICAL DESIGN
,(2010
),2601
-2624
V
.Rai-Constapel, M
.Kleinschmidt, S
.Salzmann, L
.Serrano-Andres, CM
.Marian,
'Thioxanthone: on the shape of the first absorption band
'
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
,(2010
),9320
-9327
J
.Pitarch, MP
.Clares, R
.Belda, RD
.Costa, P
.Navarro, E
.Orti, C
.Soriano, E
.Garcia-Espana,
'Zn(II)-coordination and fluorescence studies of a new polyazamacrocycle
incorporating 1H-pyrazole and naphthalene units
'
DALTON TRANSACTIONS
,(2010
),7741
-7746
T
.Climent, I
.Gonzalez-Ramirez, R
.Gonzalez-Luque, M
.Merchan, L
.Serrano-Andres,
'Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the
Triplet State
'
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
,(2010
),2072
-2076
SE
.Ortega-Broche, Y
.Marrero-Ponce, YE
.Diaz, F
.Torrens, F
.Perez-Gimenez,
'TOMOCOMD-CAMPS and protein bilinear indices - novel bio-macromolecular
descriptors for protein research: I. Predicting protein stability
effects of a complete set of alanine substitutions in the Arc repressor
'
FEBS JOURNAL
,(2010
),3118
-3146
R
.Gonzalez-Luque, T
.Climent, I
.Gonzalez-Ramirez, M
.Merchan, L
.Serrano-Andres,
'Singlet-Triplet States Interaction Regions in DNA/RNA Nucleobase
Hypersurfaces
'
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
,(2010
),2103
-2114
D
.Roca-Sanjuan, G
.Olaso-Gonzalez, PB
.Coto, M
.Merchan, L
.Serrano-Andres,
'Modeling hole transfer in DNA. II. Molecular basis of charge transport
in the DNA chain
'
THEORETICAL CHEMISTRY ACCOUNTS
,(2010
),177
-183
IG
.Cuesta, JS
.Marin, e.,AS
.Meras, F
.Pawlowski, P
.Lazzeretti,
'Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster
methods
'
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
,(2010
),6163
-6170
e.,AMJS
.Meras, H
.Koch, IG
.Cuesta, L
.Boman,
'Cholesky decomposition-based definition of atomic subsystems in
electronic structure calculations
'
JOURNAL OF CHEMICAL PHYSICS
,(2010
),
J
.Arago, PM
.Viruela, E
.Orti, RM
.Osuna, B
.Vercelli, G
.Zotti, V
.Hernandez, JTL
.Navarrete, JT
.Henssler, AJ
.Matzger, Y
.Suzuki, S
.Yamaguchi,
'Neutral and Oxidized Triisopropylsilyl End-Capped Oligothienoacenes: A
Combined Electrochemical, Spectroscopic, and Theoretical Study
'
CHEMISTRY-A EUROPEAN JOURNAL
,(2010
),5481
-5491
RD
.Costa, E
.Orti, HJ
.Bolink, S
.Graber, CE
.Housecroft, EC
.Constable,
'Efficient and Long-Living Light-Emitting Electrochemical Cells
'
ADVANCED FUNCTIONAL MATERIALS
,(2010
),1511
-1520
V
.Ludwig, a.,ZM
.Costa, o.,MS
.Amaral, AC
.Borin, S
.Canuto, L
.Serrano-Andres,
'Photophysics and photostability of adenine in aqueous solution: A
theoretical study
'
CHEMICAL PHYSICS LETTERS
,(2010
),164
-169
S
.Pelloni, IG
.Cuesta, e.,AS
.Meras, P
.Lazzeretti,
'Magnetic Field-Induced Alignment of Molecular Rotor-Shaped Cyclophanes
'
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
,(2010
),1463
-1467
RD
.Costa, E
.Orti, HJ
.Bolink, S
.Graber, CE
.Housecroft, EC
.Constable,
'Intramolecular pi-Stacking in a Phenylpyrazole-Based Iridium Complex
and Its Use in Light-Emitting Electrochemical Cells
'
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
,(2010
),5978
-+
H
.Isla, M
.Gallego, EM
.Perez, R
.Viruela, E
.Orti, N
.Martin,
'A Bis-exTTF Macrocyclic Receptor That Associates C-60 with Micromolar
Affinity
'
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
,(2010
),1772
-+
J
.Bostrom, MG
.Delcey, F
.Aquilante, L
.Serrano-Andres, TB
.Pedersen, R
.Lindh,
'Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational
Perturbation Theory Calculations of Excitation Energies
'
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
,(2010
),747
-754
G
.Angulo, J
.Grilj, E
.Vauthey, L
.Serrano-Andres, O
.Rubio-Pons, P
.Jacques,
'Ultrafast Decay of the Excited Singlet States of Thioxanthone by
Internal Conversion and Intersystem Crossing
'
CHEMPHYSCHEM
,(2010
),480
-488
JA
.Castillo-Garit, MC
.Vega, M
.Rolon, Y
.Marrero-Ponce, VV
.Kouznetsov, DFA
.Torres, A
.Gomez-Barrio, AA
.Bello, A
.Montero, F
.Torrens, F
.Perez-Gimenez,
'Computational discovery of novel trypanosomicidal drug-like chemicals
by using bond-based non-stochastic and stochastic quadratic maps and
linear discriminant analysis
'
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
,(2010
),30
-36
RD
.Costa, A
.Pertegas, E
.Orti, HJ
.Bolink,
'Improving the Turn-On Time of Light-Emitting Electrochemical Cells
without Sacrificing their Stability
'
CHEMISTRY OF MATERIALS
,(2010
),1288
-1290
RP
.Ortiz, J
.Casado, SR
.Gonzalez, V
.Hernandez, JTL
.Navarrete, PM
.Viruela, E
.Orti, K
.Takimiya, T
.Otsubo,
'Quinoidal Oligothiophenes: Towards Biradical Ground-State Species
'
CHEMISTRY-A EUROPEAN JOURNAL
,(2010
),470
-484
JA
.Castillo-Garit, Y
.Marrero-Ponce, F
.Torrens, R
.Garcia-Domenech, JE
.Rodriguez-Borges,
'Applications of Bond-Based 3D-Chiral Quadratic Indices in QSAR Studies
Related to Central Chirality Codification
'
QSAR & COMBINATORIAL SCIENCE
,(2009
),1465
-1477
JA
.Gamez, L
.Serrano-Andres, M
.Yanez,
'Electron capture activation of the disulfide bond. The role of the
asymmetry and electronegativity
'
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
,(2010
),1042
-1050
F
.Torrens, G
.Castellano,
'Fullerite Crystal Thermodynamic Characteristics and the Law of
Corresponding States
'
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
,(2010
),1208
-1222
A
.Monari, J
.Pitarch-Ruiz, GL
.Bendazzoli, S
.Evangelisti, J
.Sanchez-Marin,
'High-Spin States in Tetrahedral X-4 Clusters (X = H, Li, Na, K)
'
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
,(2010
),874
-884
LM
.Leon, JM
.Laza, F
.Torrens, V
.Puchol, C
.Abad, A
.Campos,
'Incorporation of Silica Nanospherical Particles in Epoxy-Amine
Crosslinked Materials II. Dynamic Mechanical Measurements of Epoxy
Matrix-Silica Nanocomposites
'
POLYMERS & POLYM,(2009
),457
-465
JM
.Oliva, L
.Serrano-Andres, DJ
.Klein, PV
.Schleyer, J
.Michl,
'Design of Carborane Molecular Architectures via Electronic Structure
Computations
'
INTERNATIONAL JOURNAL OF PHOTOENERGY
,(2009
AR 292393
),
F
.Aquilante, e.,L
.Vico, N
.Ferre, G
.Ghigo, PA
.Malmqvist, P
.Neogrady, TB
.Pedersen, M
.Pitonak, M
.Reiher, BO
.Roos, L
.Serrano-Andres, M
.Urban, V
.Veryazov, R
.Lindh,
'Software News and Update MOLCAS 7: The Next Generation
'
JOURNAL OF COMPUTATIONAL CHEMISTRY
,(2010
),224
-247
MD
.Gomez-Jimenez, R
.Pou-Amerigo, E
.Orti,
'A theoretical study of the low-lying excited states of
thieno[3,4-b]pyrazine
'
JOURNAL OF CHEMICAL PHYSICS
,(2009
),
AM
.Velasco, C
.Lavin, I
.Martin, MV
.Vega, J
.Pitarch-Ruiz, J
.Sanchez-Marin,
'A Theoretical Study of the Rotational Structure of the epsilon(0,0)
Band of NO
'
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
,(2010
),505
-512
F
.Torrens, G
.Castellano,
'Cluster Nature of the Solvent Features of Single-Wall Carbon Nanohorns
'
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
,(2010
),563
-570