Fast Time-Dependent Density Functional Theory Calculations of the X‑ray Absorption Spectroscopy of Large Systems (Unknown)
- New search for: Besley, Nicholas A.
- New search for: Besley, Nicholas A.
In:
Journal of Chemical Theory and Computation
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12
, 10
;
5018-5025
;
2016
- Article (Journal) / Electronic Resource
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Title:Fast Time-Dependent Density Functional Theory Calculations of the X‑ray Absorption Spectroscopy of Large Systems
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Additional title:J. Chem. Theory Comput.
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Contributors:Besley, Nicholas A. ( author )
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Published in:Journal of Chemical Theory and Computation ; 12, 10 ; 5018-5025
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Publisher:
- New search for: American Chemical Society
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Publication date:2016-10-11
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 12, Issue 10
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.
- 4717
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Structural Basis of the Disorder in the Tandem Zinc Finger Domain of the RNA-Binding Protein TristetraprolinTavella, Davide / Deveau, Laura M. / Whitfield, Troy W. / Massi, Francesca et al. | 2016
- 4726
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Using Dimensionality Reduction to Systematically Expand Conformational Sampling of Intrinsically Disordered PeptidesKukharenko, Oleksandra / Sawade, Kevin / Steuer, Jakob / Peter, Christine et al. | 2016
- 4735
-
Multiscale Treatment for the Molecular Mechanism of a Diels–Alder Reaction in Solution: A QM/MM-MD StudySoto-Delgado, Jorge / Tapia, Ricardo A. / Torras, Juan et al. | 2016
- 4743
-
Analytic Gradients for the Effective Fragment Molecular Orbital MethodBertoni, Colleen / Gordon, Mark S. et al. | 2016
- 4768
-
An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment ModesHuix-Rotllant, Miquel / Ferré, Nicolas et al. | 2016
- 4778
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Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster FrameworkSchneider, Wolfgang B. / Bistoni, Giovanni / Sparta, Manuel / Saitow, Masaaki / Riplinger, Christoph / Auer, Alexander A. / Neese, Frank et al. | 2016
- 4793
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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) LevelGillet, Natacha / Berstis, Laura / Wu, Xiaojing / Gajdos, Fruzsina / Heck, Alexander / de la Lande, Aurélien / Blumberger, Jochen / Elstner, Marcus et al. | 2016
- 4806
-
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum RulesLiu, C. / Liu, J. / Yao, Y. X. / Wu, P. / Wang, C. Z. / Ho, K. M. et al. | 2016
- 4812
-
Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single BondsLevine, Daniel S. / Horn, Paul R. / Mao, Yuezhi / Head-Gordon, Martin et al. | 2016
- 4821
-
Monte Carlo MP2 on Many Graphical Processing UnitsDoran, Alexander E. / Hirata, So et al. | 2016
- 4833
-
Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal CompoundsWang, Xiao / Sokolov, Alexander Yu. / Turney, Justin M. / Schaefer, Henry F. et al. | 2016
- 4843
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Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding MethodGoez, Albrecht / Neugebauer, Johannes et al. | 2016
- 4856
-
Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical AccuracyNguyen Lan, Tran / Kananenka, Alexei A. / Zgid, Dominika et al. | 2016
- 4871
-
Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative DiagonalizationRen, Jiajun / Yi, Yuanping / Shuai, Zhigang et al. | 2016
- 4879
-
Range-Separation Parameter in Tuned Exchange–Correlation Functionals: Successive Ionizations and the Fukui FunctionGledhill, Jonathan D. / De Proft, Frank / Tozer, David J. et al. | 2016
- 4885
-
Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and PerspectivesFabiano, Eduardo / Gori-Giorgi, Paola / Seidl, Michael / Della Sala, Fabio et al. | 2016
- 4897
-
An Integral-Direct Linear-Scaling Second-Order Møller–Plesset ApproachNagy, Péter R. / Samu, Gyula / Kállay, Mihály et al. | 2016
- 4915
-
Two-Electron Integrals over Gaussian GeminalsBarca, Giuseppe M. J. / Gill, Peter M. W. et al. | 2016
- 4925
-
On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction PathPetrone, Alessio / Cimino, Paola / Donati, Greta / Hratchian, Hrant P. / Frisch, Michael J. / Rega, Nadia et al. | 2016
- 4934
-
Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural NetworksShen, Lin / Wu, Jingheng / Yang, Weitao et al. | 2016
- 4947
-
Graphics Processing Unit Acceleration and Parallelization of GENESIS for Large-Scale Molecular Dynamics SimulationsJung, Jaewoon / Naurse, Akira / Kobayashi, Chigusa / Sugita, Yuji et al. | 2016
- 4959
-
Passive Transmembrane Permeation Mechanisms of Monovalent Ions Explored by Molecular Dynamics SimulationsZhang, Hui-Yuan / Xu, Qin / Wang, Yu-Kun / Zhao, Tang-Zhen / Hu, Dan / Wei, Dong-Qing et al. | 2016
- 4970
-
Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal CoordinatesCerezo, Javier / Santoro, Fabrizio et al. | 2016
- 4986
-
Theory for Modeling of High Resolution Resonant and Nonresonant Raman ImagesDuan, Sai / Tian, Guangjun / Luo, Yi et al. | 2016
- 4996
-
A Multichannel Least-Squares B‑Spline Approach to Molecular Photoionization: Theory, Implementation, and Applications within the Configuration–Interaction Singles ApproximationToffoli, Daniele / Decleva, Piero et al. | 2016
- 5009
-
Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid FunctionalsHollas, Daniel / Muchová, Eva / Slavíček, Petr et al. | 2016
- 5018
-
Fast Time-Dependent Density Functional Theory Calculations of the X‑ray Absorption Spectroscopy of Large SystemsBesley, Nicholas A. et al. | 2016
- 5026
-
Improved Theory of Difference Vibrational Spectroscopy and Application to WaterJoutsuka, Tatsuya / Morita, Akihiro et al. | 2016
- 5037
-
Steady and Time-Resolved Photoelectron Spectra Based on Nuclear EnsemblesArbelo-González, Wilmer / Crespo-Otero, Rachel / Barbatti, Mario et al. | 2016
- 5050
-
Computational Approach for Studying Optical Properties of DNA Systems in SolutionNørby, Morten Steen / Steinmann, Casper / Olsen, Jógvan Magnus Haugaard / Li, Hui / Kongsted, Jacob et al. | 2016
- 5058
-
Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane AnionTapavicza, Enrico / Furche, Filipp / Sundholm, Dage et al. | 2016
- 5067
-
Intramolecular Singlet Fission in Quinoidal Bi- and Tetrathiophenes: A Comparative Study of Low-Lying Excited Electronic States and Potential Energy SurfacesMomeni, Mohammad R. et al. | 2016
- 5076
-
Benchmark of GW Approaches for the GW100 Test SetCaruso, Fabio / Dauth, Matthias / van Setten, Michiel J. / Rinke, Patrick et al. | 2016
- 5088
-
A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy CalculationsLim, Hyung-Kyu / Lee, Hankyul / Kim, Hyungjun et al. | 2016
- 5100
-
Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process RegressionMones, Letif / Bernstein, Noam / Csányi, Gábor et al. | 2016
- 5111
-
Adiabatic Approximation in Explicit Solvent Models of RedOx ChemistryVaissier, Valérie / Van Voorhis, Troy et al. | 2016
- 5117
-
Short-Range Electron Correlation Stabilizes Noncavity Solvation of the Hydrated ElectronGlover, William J. / Schwartz, Benjamin J. et al. | 2016
- 5132
-
When Density Functional Approximations Meet Iron OxidesMeng, Yu / Liu, Xing-Wu / Huo, Chun-Fang / Guo, Wen-Ping / Cao, Dong-Bo / Peng, Qing / Dearden, Albert / Gonze, Xavier / Yang, Yong / Wang, Jianguo et al. | 2016
- 5145
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Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree–Fock SolutionMasur, Oliver / Schütz, Martin / Maschio, Lorenzo / Usvyat, Denis et al. | 2016
- 5157
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Transition-Tempered Metadynamics Is a Promising Tool for Studying the Permeation of Drug-like Molecules through MembranesSun, Rui / Dama, James F. / Tan, Jeffrey S. / Rose, John P. / Voth, Gregory A. et al. | 2016
- 5170
-
A Dynamic Equilibrium of Three Hydrogen-Bond Conformers Explains the NMR Spectrum of the Active Site of Photoactive Yellow ProteinTaenzler, Phillip Johannes / Sadeghian, Keyarash / Ochsenfeld, Christian et al. | 2016
- 5179
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Improved Sugar Puckering Profiles for Nicotinamide Ribonucleoside for Hybrid QM/MM SimulationsPshetitsky, Yaron / Eitan, Reuven / Verner, Gilit / Kohen, Amnon / Major, Dan Thomas et al. | 2016
- 5190
-
Urea–Aromatic Stacking and Concerted Urea Transport: Conserved Mechanisms in Urea Transporters Revealed by Molecular DynamicsPadhi, Siladitya / Priyakumar, U. Deva et al. | 2016
- 5201
-
Does Replica Exchange with Solute Tempering Efficiently Sample Aβ Peptide Conformational Ensembles?Smith, Amy K. / Lockhart, Christopher / Klimov, Dmitri K. et al. | 2016
- 5215
-
Extension of the Universal Force Field for Metal–Organic FrameworksCoupry, Damien E. / Addicoat, Matthew A. / Heine, Thomas et al. | 2016
- 5226
-
Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High ScalabilityDieterich, Johannes M. / Hartke, Bernd et al. | 2016