Low-energy structures of benzene clusters with a novel accurate potential surface

Colloidal clusters from a global optimization perspective

(2015) J.M.C. Marques et al.   JOURNAL OF MOLECULAR LIQUIDS

Potassium ion surrounded by aromatic rings: molecular dynamics of the first solvation shell

(2014) Margarita Albertí et al.   EUROPEAN PHYSICAL JOURNAL D

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

(2014) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Penetration Barrier of Water through Graphynes’ Pores: First-Principles Predictions and Force Field Optimization

(2014) Massimiliano Bartolomei et al.   Journal of Physical Chemistry Letters

Microsolvation of the Potassium Ion with Aromatic Rings: Comparison between Hexafluorobenzene and Benzene

(2013) J. M. C. Marques et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Global Potentials for the Interaction between Rare Gases and Graphene-Based Surfaces: An Atom–Bond Pairwise Additive Representation

(2013) Massimiliano Bartolomei et al.   Journal of Physical Chemistry C

New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol

(2013) J.L. Llanio-Trujillo et al.   Computational and Theoretical Chemistry

Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry

(2012) David Cappelletti et al.   ACCOUNTS OF CHEMICAL RESEARCH

Vibrational energy relaxation of benzene dimer and trimer in the CH stretching region studied by picosecond time-resolved IR-UV pump-probe spectroscopy

(2012) Ryoji Kusaka et al.   JOURNAL OF CHEMICAL PHYSICS

A detailed investigation on the global minimum structures of mixed rare-gas clusters: Geometry, energetics, and site occupancy

(2012) Jorge M. C. Marques et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Alkali-Ion Microsolvation with Benzene Molecules

(2012) J. M. C. Marques et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Features of Small Benzene Clusters (C6H6)n (n ≤ 30) As Investigated with the All-Atom OPLS Potential

(2012) Hiroshi Takeuchi   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular cluster building algorithm: Electrostatic guidelines and molecular tailoring approach

(2011) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Geometrical structure of benzene and naphthalene: Ultrahigh-resolution laser spectroscopy and ab initio calculation

(2011) Masaaki Baba et al.   JOURNAL OF CHEMICAL PHYSICS

An Evolutionary Algorithm for the Global Optimization of Molecular Clusters: Application to Water, Benzene, and Benzene Cation

(2011) J. L. Llanio-Trujillo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A survey of the potential energy surface for the (benzene)13 cluster

(2011) Dwaipayan Chakrabarti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How Different Are Two Chemical Structures?

(2010) J. M. C. Marques et al.   Journal of Chemical Information and Modeling

Ab initio investigation of benzene clusters: Molecular tailoring approach

(2010) A. Subha Mahadevi et al.   JOURNAL OF CHEMICAL PHYSICS

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

(2010) Tim S. Totton et al.   Journal of Chemical Theory and Computation

A Generalized Formulation of Ion−π Electron Interactions: Role of the Nonelectrostatic Component and Probe of the Potential Parameter Transferability

(2010) M. Albertí et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

(2010) Ad van der Avoird et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C60fullerene with a rare gas atom

(2010) Andreas Hesselmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An evolutionary algorithm for global minimum search of binary atomic clusters

(2009) J.M.C. Marques et al.   CHEMICAL PHYSICS LETTERS

On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions

(2009) N. Faginas Lago et al.   EUROPEAN PHYSICAL JOURNAL D

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

(2009) Michal Pitoňák et al.   Journal of Chemical Theory and Computation

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

(2008) M. Pitoňák et al.   Journal of Chemical Theory and Computation

Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations

(2008) Fernando Pirani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS