Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory

Potential Energy Surfaces for Noble Gas (Ar, Kr, Xe, Rn)–Propylene Oxide Systems: Analytical Formulation and Binding

(2022) Federico Palazzetti et al.   Symmetry-Basel

Dynamics and Multiconfiguration Potential Energy Surface for the Singlet O2 Reactions with Radical Cations of Guanine, 9-Methylguanine, 2′-Deoxyguanosine, and Guanosine

(2021) Yan Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Theoretical Investigation on H2O2-Ng (He, Ne, Ar, Kr, Xe, and Rn) Complexes Suitable for Stereodynamics: Interactions and Thermal Chiral Rate Consequences

(2019) Yuri Alves de Oliveira Só et al.   Frontiers in Chemistry

The Kohn-Sham electronic density of states of liquid HCN: tuning a long-range corrected exchange-correlation functional for predicting electron binding energies

(2019) Benedito J.C. Cabral   CHEMICAL PHYSICS LETTERS

Computing the self-consistent field in Kohn-Sham density functional theory

(2019) Nick Woods et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

High-accuracy water potential energy surface for the calculation of infrared spectra

(2018) Irina I. Mizus et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?*

(2018) Amir Karton et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule

(2017) Tamires Lima Pereira et al.   JOURNAL OF MOLECULAR MODELING

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots

(2016) O. S. Bokareva et al.   Journal of Chemical Theory and Computation

Discovery of the interstellar chiral molecule propylene oxide (CH3CHCH2O)

(2016) B. A. McGuire et al.   SCIENCE

The Life Story of Hydrogen Peroxide III: Chirality and Physical Effects at the Dawn of Life

(2015) Rowena Ball et al.   ORIGINS OF LIFE AND EVOLUTION OF BIOSPHERES

Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

(2014) L. F. Roncaratti et al.   JOURNAL OF CHEMICAL PHYSICS

Global ab Initio Potential Energy Surface for the O2(3Σg –) + N2(1Σg +) Interaction. Applications to the Collisional, Spectroscopic, and Thermodynamic Properties of the Complex

(2014) Massimiliano Bartolomei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

(2014) Igo T. Lima et al.   Journal of Materials Chemistry C

Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

(2012) Laxman Pandey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Implementing the Nelder-Mead simplex algorithm with adaptive parameters

(2010) Fuchang Gao et al.   COMPUTATIONAL OPTIMIZATION AND APPLICATIONS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS