Search filters

List of works by Jeng-Da Chai

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes ⬇️

scientific article published in 2014

Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation

scientific article published in 2012

Assessment of density functional methods for exciton binding energies and related optoelectronic properties

scientific article published in 2015

Assessment of density functional methods with correct asymptotic behavior

scientific article published on 25 April 2013

Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2binding by alcoholamines

scientific article published on 19 March 2014

Assessment of the LFAs-PBE exchange–correlation potential for high-order harmonic generation of aligned H2+ molecules ⬇️

scientific article published in 2016

Asymptotic correction schemes for semilocal exchange-correlation functionals

scientific article published on 16 May 2013

Density functional theory with fractional orbital occupations ⬇️

scientific article published on April 21, 2012

Dynamic structure factor of liquid and amorphous Ge from ab initio simulations

scholarly article in Physical Review B, vol. 67 no. 10, March 2003

Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study ⬇️

scientific article

Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

scientific article published on 10 July 2017

Electronic Properties of Cyclacenes from TAO-DFT. ⬇️

scientific article

Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory

scientific article published on 20 August 2019

Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory

scientific article published on 27 February 2019

Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT

scientific article published on 21 August 2019

Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT.

scientific article

Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT

scientific article published in Scientific Reports

Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods ⬇️

scientific article published in 2016

Electronic properties of the coronene series from thermally-assisted-occupation density functional theory

scientific article published in 2018

Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation

scientific article published on 01 August 2020

Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks

scientific article published on 10 January 2013

Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

scientific article published on 24 September 2018

Local Density Approximation for the Short-Range Exchange Free Energy Functional

scientific article published on 26 April 2019

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

scientific article published on 13 November 2012

Long-range corrected double-hybrid density functionals.

scientific article published in November 2009

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

scientific article

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

scientific article published on 01 April 2012

Modified Statistical Treatment of Kinetic Energy in the Thomas−Fermi Model†

scientific article published in May 2004

Optimal operators for Hartree–Fock exchange from long-range corrected hybrid density functionals

scientific article published in December 2008

Orbital-free density functional theory: Kinetic potentials andab initiolocal pseudopotentials

scientific article published on 23 May 2007

Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

scientific article published in May 2009

Restoration of the derivative discontinuity in Kohn-Sham density functional theory: an efficient scheme for energy gap correction

scientific article published on 15 January 2013

Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study ⬇️

scientific article published on 26 July 2016

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes ⬇️

scientific article published in January 2017

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters ⬇️

scientific article published on 28 January 2016

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

scientific article published in June 2012

Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

scientific article published in 2017

Semiempirical double-hybrid density functional with improved description of long-range correlation

scientific article

Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections ⬇️

scientific article published on 28 November 2016

Significant role of the DNA backbone in mediating the transition origin of electronic excitations of B-DNA – implication from long range corrected TDDFT and quantified NTO analysis

scientific article published in 2012

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Systematic optimization of long-range corrected hybrid density functionals

scientific article (publication date: 28 February 2008)

TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes

scientific article published on 25 June 2020

The exchange energy of a uniform electron gas experiencing a new, flexible range separation

scientific article published in August 2009

The quantified NTO analysis for the electronic excitations of molecular many-body systems

scientific article published in October 2011

The van der Waals interactions in rare-gas dimers: the role of interparticle interactions ⬇️

scientific article published on 7 January 2016

Thermally-assisted-occupation density functional theory with generalized-gradient approximations ⬇️

scientific article published on 14 May 2014

Paulina is supported by:

About Paulina

Help