Correcting the Charge Delocalization Error of Density Functional Theory (English)
- New search for: Proynov, Emil
- New search for: Kong, Jing
- Further information on Kong, Jing:
-
https://orcid.org/0000-0002-0649-2232
- New search for: Proynov, Emil
- New search for: Kong, Jing
- Further information on Kong, Jing:
-
https://orcid.org/0000-0002-0649-2232
In:
Journal of Chemical Theory and Computation
;
17
, 8
;
4633-4638
;
2021
- Article (Journal) / Electronic Resource
-
Title:Correcting the Charge Delocalization Error of Density Functional Theory
-
Additional title:J. Chem. Theory Comput.
-
Contributors:Proynov, Emil ( author ) / Kong, Jing ( author )
-
Published in:Journal of Chemical Theory and Computation ; 17, 8 ; 4633-4638
-
Publisher:
- New search for: American Chemical Society
-
Publication date:2021-08-10
-
ISSN:
-
Coden:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 17, Issue 8
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 4633
-
Correcting the Charge Delocalization Error of Density Functional TheoryProynov, Emil / Kong, Jing et al. | 2021
- 4639
-
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM ApproachAvagliano, Davide / Bonfanti, Matteo / Garavelli, Marco / González, Leticia et al. | 2021
- 4648
-
Photoinduced Desorption Dynamics of CO from Pd(111): A Neural Network ApproachSerrano Jiménez, Alfredo / Sánchez Muzas, Alberto P. / Zhang, Yaolong / Ovčar, Juraj / Jiang, Bin / Lončarić, Ivor / Juaristi, J. Iñaki / Alducin, Maite et al. | 2021
- 4660
-
Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine PairGreen, James A. / Yaghoubi Jouybari, Martha / Asha, Haritha / Santoro, Fabrizio / Improta, Roberto et al. | 2021
- 4675
-
Adiabatic Molecular Orbital Tracking in Ab Initio Molecular DynamicsZhanserkeev, Asylbek A. / Talbot, Justin J. / Steele, Ryan P. et al. | 2021
- 4686
-
Newtonian Event-Chain Monte Carlo and Collision Prediction with Polyhedral ParticlesKlement, Marco / Lee, Sangmin / Anderson, Joshua A. / Engel, Michael et al. | 2021
- 4697
-
Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial ApproximationDesmarais, Jacques K. / Erba, Alessandro / Flament, Jean-Pierre / Kirtman, Bernard et al. | 2021
- 4712
-
Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham MethodDesmarais, Jacques K. / Erba, Alessandro / Flament, Jean-Pierre / Kirtman, Bernard et al. | 2021
- 4733
-
Staggered Mesh Method for Correlation Energy Calculations of Solids: Second-Order Møller–Plesset Perturbation TheoryXing, Xin / Li, Xiaoxu / Lin, Lin et al. | 2021
- 4746
-
Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation PotentialRauch, Tomáš / Marques, Miguel A. L. / Botti, Silvana et al. | 2021
- 4756
-
Excited States from State-Specific Orbital-Optimized Pair Coupled ClusterKossoski, Fábris / Marie, Antoine / Scemama, Anthony / Caffarel, Michel / Loos, Pierre-François et al. | 2021
- 4769
-
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization EnergiesVazquez-Salazar, Luis Itza / Boittier, Eric D. / Unke, Oliver T. / Meuwly, Markus et al. | 2021
- 4786
-
Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave FunctionsMahajan, Ankit / Sharma, Sandeep et al. | 2021
- 4799
-
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization ModelDatta, Dipayan / Gordon, Mark S. et al. | 2021
- 4823
-
Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy TheoremKanchanakungwankul, Siriluk / Truhlar, Donald G. et al. | 2021
- 4831
-
iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field ProblemWang, Zikuan / Liu, Wenjian et al. | 2021
- 4846
-
iCAS: Imposed Automatic Selection and Localization of Complete Active SpacesLei, Yibo / Suo, Bingbing / Liu, Wenjian et al. | 2021
- 4860
-
Second-Order Analytic Derivatives for XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Application to Harmonic and Anharmonic Vibrational Frequency CalculationsGu, Yonghao / Zhu, Zhenyu / Xu, Xin et al. | 2021
- 4872
-
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)Bakowies, Dirk / von Lilienfeld, O. Anatole et al. | 2021
- 4891
-
Machine Learning of Quasiparticle Energies in Molecules and ClustersÇaylak, Onur / Baumeier, Björn et al. | 2021
- 4901
-
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation CalculationsShannon, Robin J. / Martínez-Núñez, Emilio / Shalashilin, Dmitrii V. / Glowacki, David R. et al. | 2021
- 4913
-
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction RatesBarone, Vincenzo / Lupi, Jacopo / Salta, Zoi / Tasinato, Nicola et al. | 2021
- 4929
-
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector FollowingÁsgeirsson, Vilhjálmur / Birgisson, Benedikt Orri / Bjornsson, Ragnar / Becker, Ute / Neese, Frank / Riplinger, Christoph / Jónsson, Hannes et al. | 2021
- 4946
-
Q‑Force: Quantum Mechanically Augmented Molecular Force FieldsSami, Selim / Menger, Maximilian F.S.J / Faraji, Shirin / Broer, Ria / Havenith, Remco W. A. et al. | 2021
- 4961
-
Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean ForceKim, Bryant / Snyder, Ryan / Nagaraju, Mulpuri / Zhou, Yan / Ojeda-May, Pedro / Keeton, Seth / Hege, Mellisa / Shao, Yihan / Pu, Jingzhi et al. | 2021
- 4981
-
A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration EnergyJiménez-Grávalos, Fernando / Suárez, Dimas et al. | 2021
- 4996
-
CONI-Net: Machine Learning of Separable Intermolecular Force FieldsKonrad, Manuel / Wenzel, Wolfgang et al. | 2021
- 5007
-
Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in BacteriorhodopsinYagi, Kiyoshi / Sugita, Yuji et al. | 2021
- 5021
-
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force FieldYang, Lupeng / Horton, Joshua T. / Payne, Michael C. / Penfold, Thomas J. / Cole, Daniel J. et al. | 2021
- 5034
-
Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis SetIvanov, Aleksei V. / Levi, Gianluca / Jónsson, Elvar Ö. / Jónsson, Hannes et al. | 2021
- 5050
-
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional TheoryZhou, Chen / Wu, Dihua / Gagliardi, Laura / Truhlar, Donald G. et al. | 2021
- 5064
-
Capturing Correlation Effects on Photoionization DynamicsMoitra, Torsha / Coriani, Sonia / Decleva, Piero et al. | 2021
- 5080
-
GW100: A Slater-Type Orbital PerspectiveFörster, Arno / Visscher, Lucas et al. | 2021
- 5098
-
Combined Surface-Hopping, Dyson Orbital, and B‑Spline Approach for the Computation of Time-Resolved Photoelectron Spectroscopy Signals: The Internal Conversion in PyrazinePiteša, Tomislav / Sapunar, Marin / Ponzi, Aurora / Gelin, Maxim F. / Došlić, Nađa / Domcke, Wolfgang / Decleva, Piero et al. | 2021
- 5110
-
Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation EnergiesTao, Zhen / Roy, Saswata / Schneider, Patrick E. / Pavošević, Fabijan / Hammes-Schiffer, Sharon et al. | 2021
- 5123
-
Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory MethodFilatov, Michael / Lee, Seunghoon / Choi, Cheol Ho et al. | 2021
- 5140
-
Assessing the G 0 W 0Γ0 (1) Approach: Beyond G 0 W 0 with Hedin’s Full Second-Order Self-Energy ContributionWang, Yanyong / Rinke, Patrick / Ren, Xinguo et al. | 2021
- 5155
-
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation ModelsGuido, Ciro A. / Chrayteh, Amara / Scalmani, Giovanni / Mennucci, Benedetta / Jacquemin, Denis et al. | 2021
- 5165
-
Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation EnergiesCasanova-Páez, Marcos / Goerigk, Lars et al. | 2021
- 5187
-
Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics SimulationVassaux, Maxime / Wan, Shunzhou / Edeling, Wouter / Coveney, Peter V. et al. | 2021
- 5198
-
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous InterfacesWang, Shiyi / Hou, Kaiyi / Heinz, Hendrik et al. | 2021
- 5214
-
Accurate and Efficient Computation of Optical Absorption Spectra of Molecular Crystals: The Case of the Polymorphs of ROYPrentice, Joseph C. A. / Mostofi, Arash A. et al. | 2021
- 5225
-
Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW CalculationsSegalina, Alekos / Lebègue, Sébastien / Rocca, Dario / Piccinin, Simone / Pastore, Mariachiara et al. | 2021
- 5239
-
Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band AlignmentGupta, Verena Kristin / Aradi, Bálint / Kweon, Kyoung / Keilbart, Nathan / Goldman, Nir / Frauenheim, Thomas / Kullgren, Jolla et al. | 2021
- 5248
-
Diverse Scientific Benchmarks for Implicit Membrane Energy FunctionsAlford, Rebecca F. / Samanta, Rituparna / Gray, Jeffrey J. et al. | 2021
- 5262
-
Fitting Side-Chain NMR Relaxation Data Using Molecular SimulationsKümmerer, Felix / Orioli, Simone / Harding-Larsen, David / Hoffmann, Falk / Gavrilov, Yulian / Teilum, Kaare / Lindorff-Larsen, Kresten et al. | 2021
- 5276
-
Quantifying Membrane Curvature Sensing of Peripheral Proteins by Simulated Buckling and Umbrella SamplingStroh, Kai Steffen / Risselada, Herre Jelger et al. | 2021
- 5287
-
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free EnergyBertazzo, Martina / Gobbo, Dorothea / Decherchi, Sergio / Cavalli, Andrea et al. | 2021
- 5301
-
Assessing the Performance of Traveling-salesman based Automated Path Searching (TAPS) on Complex Biomolecular SystemsXi, Kun / Hu, Zhenquan / Wu, Qiang / Wei, Meihan / Qian, Runtong / Zhu, Lizhe et al. | 2021
- 5312
-
Optimized Hydrogen Mass Repartitioning Scheme Combined with Accurate Temperature/Pressure Evaluations for Thermodynamic and Kinetic Properties of Biological SystemsJung, Jaewoon / Kasahara, Kento / Kobayashi, Chigusa / Oshima, Hiraku / Mori, Takaharu / Sugita, Yuji et al. | 2021
- 5322
-
Comparison and Validation of Force Fields for Deep Eutectic Solvents in Combination with Water and Alcohol DehydrogenaseBittner, Jan Philipp / Huang, Lei / Zhang, Ningning / Kara, Selin / Jakobtorweihen, Sven et al. | 2021
- 5342
-
Impact of Increased Membrane Realism on Conformational Sampling of ProteinsWeigle, Austin T. / Carr, Matthew / Shukla, Diwakar et al. | 2021
- 5358
-
Multiscale Coarse-Grained Model for the Stepping of Molecular Motors with Application to KinesinGoldtzvik, Yonathan / Thirumalai, D. et al. | 2021
- 5369
-
A Reduced Generalized Force Field for Biological Halogen BondsFord, Melissa Coates / Rappé, Anthony K. / Ho, P. Shing et al. | 2021
- 5379
-
On the Use of Interaction Entropy and Related Methods to Estimate Binding EntropiesEkberg, Vilhelm / Ryde, Ulf et al. | 2021
- 5392
-
Assessment of the Accuracy of DFT-Predicted Li+–Nucleic Acid Binding EnergiesBoychuk, Briana T. A. / Rebecca Jeong, Ye Eun / Wetmore, Stacey D. et al. | 2021
- 5409
-
Spectrally Resolved Estimation of Water Entropy in the Active Site of Human Carbonic Anhydrase IIPäslack, Christopher / Das, Chandan K. / Schlitter, Jürgen / Schäfer, Lars V. et al. | 2021
- 5419
-
Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box OptimizationTerayama, Kei / Sumita, Masato / Katouda, Michio / Tsuda, Koji / Okuno, Yasushi et al. | 2021