Á. Pérez‐Jiménez

发表

Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2009 .

Performance of multi-configurational calculations for a 1,4-bis(phenylethynyl)benzene derivative conjugated molecule.

Á. Pérez‐Jiménez, J. Sancho‐García, 2008, Physical chemistry chemical physics : PCCP.

Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange

Á. Pérez‐Jiménez, E. San-Fabián, J. Pérez-Jordá, 1999 .

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2017, Physical chemistry chemical physics : PCCP.

Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules

Á. Pérez‐Jiménez, J. Sancho‐García, M. Moral, 2016 .

Quadratic integrand double-hybrid made spin-component-scaled.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, The Journal of chemical physics.

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, The journal of physical chemistry. A.

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2014, The Journal of chemical physics.

Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.

Á. Pérez‐Jiménez, J. Sancho‐García, 2008, The Journal of chemical physics.

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes.

Á. Pérez‐Jiménez, J. Sancho‐García, 2007, Physical chemistry chemical physics : PCCP.

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2018, The Journal of chemical physics.

Investigating the (Poly)radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods.

Á. Pérez‐Jiménez, J. Sancho‐García, E. San-Fabián, 2020, The journal of physical chemistry. A.

From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods.

Á. Pérez‐Jiménez, J. Sancho‐García, D. Casanova, 2018, Physical chemistry chemical physics : PCCP.

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

Á. Pérez‐Jiménez, J. Sancho‐García, E. San-Fabián, 2018, Physical chemistry chemical physics : PCCP.

Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions

Á. Pérez‐Jiménez, J. Sancho‐García, A. Pérez‐Guardiola, 2017 .

Charge transport parameters for carbon based nanohoops and donor-acceptor derivatives.

Á. Pérez‐Jiménez, J. Sancho‐García, F. Negri, 2019, Physical chemistry chemical physics : PCCP.

Ballistic resistivity in aluminum nanocontacts

A. Hasmy, Á. Pérez‐Jiménez, E. Medina, 2004, cond-mat/0410138.

O ct 2 00 4 Ballistic resistivity in aluminum nanocontacts

A. Hasmy, Á. Pérez‐Jiménez, E. Medina, 2004 .

A DFT study of analytical correlated densities

Á. Pérez‐Jiménez, J. Sancho‐García, J. Pérez-Jordá, 2000 .

Understanding and Controlling Chemical Modifications of Rubicene for Their Envisioned Use as Molecular Organic Semiconductors

Á. Pérez‐Jiménez, J. Sancho‐García, M. Moral, 2017 .

Analysis of scanning tunneling spectroscopy experiments from first principles: the test case of C60 adsorbed on Au(111).

E. Louis, Á. Pérez‐Jiménez, J. Palacios, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical Insights for Materials Properties of Cyclic Organic Nanorings

Á. Pérez‐Jiménez, J. Sancho‐García, 2020, Advanced Theory and Simulations.

Theoretical Study of Cyclic Pyrene Oligomers and Their Resemblance with Cyclic Paraphenylenes: Disclosing Structure-Property Relationships for Cyclic Nanorings

Á. Pérez‐Jiménez, J. Sancho‐García, E. San-Fabián, 2016 .

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

Á. Pérez‐Jiménez, J. Sancho‐García, 2014, The Journal of chemical physics.

High-level ab initio calculations of the torsional potential of glyoxal

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2001 .

Theoretical Study of Strained Carbon‐based Nanobelts: Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes

Á. Pérez‐Jiménez, J. Sancho‐García, E. San-Fabián, 2016 .

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops.

Á. Pérez‐Jiménez, J. Sancho‐García, L. Zakharov, 2019, The Journal of organic chemistry.

Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers.

Á. Pérez‐Jiménez, J. Sancho‐García, J. Pérez-Jordá, 2007, The Journal of chemical physics.

Correlation potentials for the He atom and the hydrogen molecule: A comparison between the correlation factor approach and DFT correlation energy functionals

F. Moscardó, Á. Pérez‐Jiménez, 1998 .

New functionals for correlation energy deduced in the framework of the correlation factor approach

F. Moscardó, Á. Pérez‐Jiménez, 1997 .

A theoretical study of π-stacking tetracene derivatives as promising organic molecular semiconductors

Á. Pérez‐Jiménez, J. Sancho‐García, 2010 .

Carbolithiation of simple terminal and strained internal alkenes by the naphthalene and the biphenyl dianion : New modes of reactivity of highly reduced organic species in solution

Á. Pérez‐Jiménez, M. Yus, A. Guijarro, 2007 .

Correlation energy functionals dependent on an effective number of electrons: charged species and equilibrium geometries.

Á. Pérez‐Jiménez, J. Pérez-Jordá, L. Pastor-Abia, 2005, The Journal of chemical physics.

Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations

I. Ciofini, C. Adamo, Á. Pérez‐Jiménez, 2022, Electronic Structure.

Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, Theoretical Chemistry Accounts.

DFT-based solution to the gap problem of antiferromagnetic transition metal oxides and parent compounds of high-Tc superconductors

Á. Pérez‐Jiménez, L. Fritsche, T. Reinert, 2003 .

A comparison between DFT and other ab initio schemes on the activation energy in the automerization of cyclobutadiene

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2000 .

Self‐consistent field calculations using two‐body density functionals for correlation energy component: I. Atomic systems

F. Moscardó, Á. Pérez‐Jiménez, F. Moscardó, 1998 .

First-principles approach to electrical transport in atomic-scale nanostructures

E. Louis, Á. Pérez‐Jiménez, J. Palacios, 2002, cond-mat/0202375.

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Francesc Illas, Ángel J. Pérez-Jiménez, Ibério de Pinho Ribeiro Moreira, 2007, J. Comput. Chem..

Combining multiconfigurational wave functions with correlation density functionals : A size-consistent method based on natural orbitals and occupation numbers

Á. Pérez‐Jiménez, J. Pérez-Jordá, 2007 .

Density functional theory with alternative spin densities: application to magnetic systems with localized spins.

F. Illas, Á. Pérez‐Jiménez, J. Pérez-Jordá, 2004, The Journal of chemical physics.

Implementing the Keldysh formalism into ab initio methods for the calculation of quantum transport: Application to metallic nanocontacts

E. Louis, Á. Pérez‐Jiménez, E. San-Fabián, 2003 .

Fullerene-based molecular nanobridges: A first-principles study

E. Louis, Á. Pérez‐Jiménez, J. Palacios, 2001, cond-mat/0101359.

Using circumacenes to improve organic electronics and molecular electronics: design clues

Á. Pérez‐Jiménez, J. Sancho‐García, 2009, Nanotechnology.

Conductance enhancement in nanographene-gold junctions by molecular pi-stacking.

Á. Pérez‐Jiménez, J. Sancho‐García, 2009, Journal of the American Chemical Society.

Molecular Electronics with Endohedral Metallofullerenes : The Test Case of La2@C80 Nanojunctions

Á. Pérez‐Jiménez, 2007 .

Analysis of scanning tunneling spectroscopy experiments from first principles: the test case of C60 adsorbed on Au(111).

E. Louis, Á. Pérez‐Jiménez, J. Palacios, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Conductance fluctuations in metallic nanocontacts

E. Louis, Á. Pérez‐Jiménez, E. San-Fabián, 2004 .

A theoretical study of the molecular structure and torsional potential of styrene

Á. Pérez‐Jiménez, J. Sancho‐García, 2002 .

Nitrobenzene rotational energy barrier: A survey of several ab initio methods

Á. Pérez‐Jiménez, J. Sancho‐García, 2003 .

Exchange and correlation interplay in density functional theory under test: the relative stability of C3H isomers

Á. Pérez‐Jiménez, J. Sancho‐García, 2002 .

Torsional potential of 4,4'-bipyridine: ab initio analysis of dispersion and vibrational effects.

Á. Pérez‐Jiménez, J. Sancho‐García, J. Pérez-Jordá, 2005, The Journal of chemical physics.

An ab initio approach to electrical transport in molecular devices

E. Louis, Á. Pérez‐Jiménez, J. Palacios, 2002 .

Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2023, The Journal of chemical physics.

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

Carlo Adamo, Éric Brémond, Juan Carlos Sancho-García, 2017, Journal of chemical theory and computation.

Extracting dimer structures from simulations of organic-based materials using QM/MM methods

Á. Pérez‐Jiménez, J. Sancho‐García, 2015 .

Ballistic resistivity in aluminum nanocontacts

A. Hasmy, Á. Pérez‐Jiménez, J. Palacios, 2004, cond-mat/0410138.

Structure and Charge Transport Properties of Cycloparaphenylene Monolayers on Graphite

Á. Pérez‐Jiménez, J. Sancho‐García, L. Muccioli, 2018, Advanced Materials Interfaces.

Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations.

J C Sancho-García, Á. Pérez‐Jiménez, J. Sancho‐García, 2010, Physical chemistry chemical physics : PCCP.

Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons.

Á. Pérez‐Jiménez, J. Sancho‐García, 2009, Physical chemistry chemical physics : PCCP.

First-principles phase-coherent transport in metallic nanotubes with realistic contacts.

E. Louis, Á. Pérez‐Jiménez, E. San-Fabián, 2002, Physical review letters.

Range-Separated Double-Hybrid Functional from Nonempirical Constraints.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2018, Journal of chemical theory and computation.

Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?

Á. Pérez‐Jiménez, J. Sancho‐García, E. San-Fabián, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2020, The Journal of chemical physics.

New correlation energy functionals with explicit dependence on the number of electrons

Á. Pérez‐Jiménez, J. Sancho‐García, J. Pérez-Jordá, 2002 .

New approach to the design of density functionals

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2001 .

Assessment of double-hybrid energy functionals for pi-conjugated systems.

J C Sancho-García, A J Pérez-Jiménez, Á. Pérez‐Jiménez, 2009, The Journal of chemical physics.

Torsional potential of 1,3-butadiene: ab initio calculations

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2001 .

A systematic and accurate study of singlet propynylidene 1 Part of this work was done at the J. Heyr

Á. Pérez‐Jiménez, J. Sancho‐García, 2000 .

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2016, Journal of chemical theory and computation.

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2015, The journal of physical chemistry letters.

The Universal Behavior of Parameter-Free Hybrid and Double-Hybrid Models

C. Adamo, J. Carlos, Á. Pérez‐Jiménez, 2015 .

Characterizing conformers and torsional potentials of nitrosoformaldehyde and N-nitrosomethanimine

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2001 .

Nature (Hole- or Electron-) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds.

Á. Pérez‐Jiménez, J. Sancho‐García, M. Moral, 2020, The journal of physical chemistry. A.

Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules

Á. Pérez‐Jiménez, J. Sancho‐García, M. Moral, 2016 .

N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

Á. Pérez‐Jiménez, J. Sancho‐García, M. Moral, 2018 .

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs.

Á. Pérez‐Jiménez, J. Sancho‐García, Y. Olivier, 2015, The Journal of chemical physics.

Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals

F. Moscardó, Á. Pérez‐Jiménez, E. San-Fabián, 1998 .

Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory

F. Moscardó, Á. Pérez‐Jiménez, J. Sancho‐García, 2009 .

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

Carlo Adamo, Laura Hernández-Martínez, Éric Brémond, 2020, International Journal of Quantum Chemistry.

Range-separated hybrid density functionals made simple.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2019, The Journal of chemical physics.

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2015, The Journal of chemical physics.

Determining the role of the underlying orbital‐dependence of PBE0‐DH and PBE‐QIDH double‐hybrid density functionals

Carlo Adamo, Éric Brémond, Ángel J. Pérez-Jiménez, 2017, J. Comput. Chem..

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations.

C. Adamo, Á. Pérez‐Jiménez, J. Sancho‐García, 2019, The Journal of chemical physics.

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals.

Á. Pérez‐Jiménez, J. Sancho‐García, É. Brémond, 2017, Physical chemistry chemical physics : PCCP.

Conductance enhancement in nanographene-gold junctions by molecular pi-stacking.

Á. Pérez‐Jiménez, J. Sancho‐García, 2009, Journal of the American Chemical Society.

Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods

Á. Pérez‐Jiménez, J. Sancho‐García, M. Reche-Tamayo, 2018 .

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs.

Á. Pérez‐Jiménez, J. Sancho‐García, Y. Olivier, 2015, The Journal of chemical physics.

Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?

Á. Pérez‐Jiménez, J. Sancho‐García, E. San-Fabián, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Self‐consistent field calculations using two‐body density functionals for correlation energy component: II. Small molecules

F. Moscardó, Á. Pérez‐Jiménez, J. Cjuno, 1998 .

SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional.

Á. Pérez‐Jiménez, J. Sancho‐García, É. Brémond, 2023, The Journal of chemical physics.

Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets.

Á. Pérez‐Jiménez, J. Sancho‐García, É. Brémond, 2023, The Journal of chemical physics.

Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons.

Á. Pérez‐Jiménez, J. Sancho‐García, D. Casanova, 2023, Physical chemistry chemical physics : PCCP.

Electronic transport in molecular nanodevices from ab-initio calculations

Á. Pérez‐Jiménez, M. Richter, I. Mertig, 2005 .