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Assessment of a Coulomb-attenuated exchange-correlation energy functional

Physical chemistry chemical physics : PCCP, 2006, Vol.8 (5), p.558-562

2006

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Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-10, Vol.116 (39), p.9783-9789

2012

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Influence of Triplet Instabilities in TDDFT

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3578-3585

2011

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Excitation energies in density functional theory: an evaluation and a diagnostic test

The Journal of chemical physics, 2008-01, Vol.128 (4), p.044118-044118

2008

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Artificial synthesis of covalent triazine frameworks for local structure and property determination

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (34), p.225-229

2022

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Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5262-5268

2015

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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (44), p.10350-10358

2009

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Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif

Organic & biomolecular chemistry, 2017, Vol.15 (13), p.2797-2803

2017

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TDDFT diagnostic testing and functional assessment for triazene chromophores

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (22), p.4465-4470

2009

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Influence of Coulomb-attenuation on exchange-correlation functional quality

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (39), p.4543-4549

2006

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Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-11, Vol.111 (46), p.11930-11935

2007

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Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Journal of chemical theory and computation, 2013-10, Vol.9 (10), p.4414-4420

2013

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Density functional theory and its applications

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14333-14333

2014

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Syntheses, Structures, and Comparison of the Photophysical Properties of Cyclometalated Iridium Complexes Containing the Isomeric 1- and 2‑(2′-pyridyl)pyrene Ligands

Inorganic chemistry, 2013-09, Vol.52 (17), p.9842-9860

2013

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The synthesis of a pyridine-N-oxide isophthalamide rotaxane utilizing supplementary amide hydrogen bond interactions

Organic & biomolecular chemistry, 2016-01, Vol.14 (33), p.7972-7981

2016

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Electrostatic Gauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations

Angewandte Chemie (International ed.), 2007-01, Vol.46 (31), p.5904-5908

2007

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Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography

Magnetic resonance in chemistry, 2019-05, Vol.57 (5), p.230-242

2019

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Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (26), p.7179-7186

2010

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Anhydrous Proton Conduction Through a Chemically Robust Electrolyte Enabling a High‐Temperature Non‐Precious Metal Catalyzed Fuel Cell

Small (Weinheim an der Bergstrasse, Germany), 2024-04, Vol.20 (16), p.e2308677-n/a

2024

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Molecular excited states from the SCAN functional

Molecular physics, 2018-06, Vol.116 (11), p.1504-1511

2018

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Assessment of a Coulomb-attenuated exchange-correlation energy functional

Physical chemistry chemical physics : PCCP, 2006-02, Vol.8 (5), p.558-562

2006

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On the triplet instability in TDDFT

Molecular physics, 2013-07, Vol.111 (9-11), p.1271-1274

2013

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Negative Electron Affinities from DFT: Fluorination of Ethylene

The journal of physical chemistry letters, 2010-10, Vol.1 (19), p.2826-2831

2010

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On the evaluation of the non-interacting kinetic energy in density functional theory

The Journal of chemical physics, 2012-04, Vol.136 (14), p.144101-144101-7

2012

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Modeling the adiabatic connection in H2

The Journal of chemical physics, 2007-06, Vol.126 (24), p.244104-244104

2007

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Assessment of a Coulomb-attenuated exchange-correlation energy functional

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

Influence of Triplet Instabilities in TDDFT

Excitation energies in density functional theory: an evaluation and a diagnostic test

Artificial synthesis of covalent triazine frameworks for local structure and property determination

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif

TDDFT diagnostic testing and functional assessment for triazene chromophores

Influence of Coulomb-attenuation on exchange-correlation functional quality

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

Density functional theory and its applications

Syntheses, Structures, and Comparison of the Photophysical Properties of Cyclometalated Iridium Complexes Containing the Isomeric 1- and 2‑(2′-pyridyl)pyrene Ligands

The synthesis of a pyridine-N-oxide isophthalamide rotaxane utilizing supplementary amide hydrogen bond interactions

Electrostatic Gauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations

Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography

Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation

Anhydrous Proton Conduction Through a Chemically Robust Electrolyte Enabling a High‐Temperature Non‐Precious Metal Catalyzed Fuel Cell

Molecular excited states from the SCAN functional

Assessment of a Coulomb-attenuated exchange-correlation energy functional

On the triplet instability in TDDFT

Negative Electron Affinities from DFT: Fluorination of Ethylene

On the evaluation of the non-interacting kinetic energy in density functional theory

Modeling the adiabatic connection in H2

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