Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling Effects (Unknown)
- New search for: Pernpointner, Markus
- Further information on Pernpointner, Markus:
- https://orcid.org/0000-0002-4618-1359
- New search for: Visscher, Lucas
- Further information on Visscher, Lucas:
- https://orcid.org/0000-0002-7748-6243
- New search for: Trofimov, Alexander B.
- New search for: Pernpointner, Markus
- Further information on Pernpointner, Markus:
- https://orcid.org/0000-0002-4618-1359
- New search for: Visscher, Lucas
- Further information on Visscher, Lucas:
- https://orcid.org/0000-0002-7748-6243
- New search for: Trofimov, Alexander B.
In:
Journal of Chemical Theory and Computation
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14
, 3
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1510-1522
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2018
- Article (Journal) / Electronic Resource
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Title:Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling Effects
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Additional title:J. Chem. Theory Comput.
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Contributors:
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Published in:Journal of Chemical Theory and Computation ; 14, 3 ; 1510-1522
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Publisher:
- New search for: American Chemical Society
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Publication date:2018-03-13
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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 14, Issue 3
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.
- 1171
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Efficient Osmotic Pressure Calculations Using Coarse-Grained Molecular SimulationsSauter, Jörg / Grafmüller, Andrea et al. | 2018
- 1177
-
Detection of Anomalous Dynamics for a Single Water MoleculeTomobe, Katsufumi / Yasuoka, Kenji et al. | 2018
- 1186
-
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal–Organic FrameworksRogge, Sven M. J. / Caroes, Senne / Demuynck, Ruben / Waroquier, Michel / Van Speybroeck, Veronique / Ghysels, An et al. | 2018
- 1198
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Floquet Study of Quantum Control of the Cis–Trans Photoisomerization of RhodopsinVidela, Pablo E. / Markmann, Andreas / Batista, Victor S. et al. | 2018
- 1206
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Computing the Free Energy without Collective VariablesRodriguez, Alex / d’Errico, Maria / Facco, Elena / Laio, Alessandro et al. | 2018
- 1216
-
Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy CalculationsPeng, Xiangda / Zhang, Yuebin / Li, Yan / Liu, QingLong / Chu, Huiying / Zhang, Dinglin / Li, Guohui et al. | 2018
- 1228
-
Occupied-Orbital Fast Multipole Method for Efficient Exact Exchange EvaluationLe, Hai-Anh / Shiozaki, Toru et al. | 2018
- 1235
-
Spin–Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p‑Block Elements and Tentative RecommendationsZhang, Boyi / Vandezande, Jonathon E. / Reynolds, Ryan D. / Schaefer, Henry F. et al. | 2018
- 1247
-
Source-Free Exchange-Correlation Magnetic Fields in Density Functional TheorySharma, S. / Gross, E. K. U. / Sanna, A. / Dewhurst, J. K. et al. | 2018
- 1254
-
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data SetŘezáč, Jan / Bím, Daniel / Gutten, Ondrej / Rulíšek, Lubomír et al. | 2018
- 1267
-
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin HamiltoniansWodyński, Artur / Kaupp, Martin et al. | 2018
- 1277
-
Reduced Basis Set Dependence in Anharmonic Frequency Calculations Involving Localized CoordinatesHanson-Heine, Magnus W. D. et al. | 2018
- 1286
-
Charge-Displacement Analysis via Natural Orbitals for Chemical Valence in the Four-Component Relativistic FrameworkDe Santis, Matteo / Rampino, Sergio / Quiney, Harry M. / Belpassi, Leonardo / Storchi, Loriano et al. | 2018
- 1297
-
Efficient Treatment of Local Meta-generalized Gradient Density Functionals via Auxiliary Density Expansion: The Density Fitting J + X ApproximationBienvenu, Alyssa V. / Knizia, Gerald et al. | 2018
- 1304
-
Hamiltonian-Independent Generalization of the Fragment Excitation Difference SchemeKue, Karl Y. / Claudio, Gil C. / Hsu, Chao-Ping et al. | 2018
- 1311
-
Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure CalculationsDong, Kun / Hu, Wei / Lin, Lin et al. | 2018
- 1321
-
PSO Method for Fitting Analytic Potential Energy Functions. Application to I–(H2O)Bhandari, H. N. / Ma, X. / Paul, A. K. / Smith, P. / Hase, W. L. et al. | 2018
- 1333
-
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of FormaldehydeMorgan, W. James / Matthews, Devin A. / Ringholm, Magnus / Agarwal, Jay / Gong, Justin Z. / Ruud, Kenneth / Allen, Wesley D. / Stanton, John F. / Schaefer, Henry F. et al. | 2018
- 1351
-
Polarizable Density Embedding Coupled Cluster MethodHršak, Dalibor / Olsen, Jógvan Magnus Haugaard / Kongsted, Jacob et al. | 2018
- 1361
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Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy ContributionsHermann, Jan / Tkatchenko, Alexandre et al. | 2018
- 1370
-
Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster MethodBrabec, Jiri / Lang, Jakub / Saitow, Masaaki / Pittner, Jiří / Neese, Frank / Demel, Ondřej et al. | 2018
- 1383
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Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules ApproachThapa, Bishnu / Beckett, Daniel / Jovan Jose, K. V. / Raghavachari, Krishnan et al. | 2018
- 1395
-
Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeSScemama, Anthony / Garniron, Yann / Caffarel, Michel / Loos, Pierre-François et al. | 2018
- 1403
-
Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron GasLuo, Hongjun / Alavi, Ali et al. | 2018
- 1412
-
DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and SolutionWomack, James C. / Anton, Lucian / Dziedzic, Jacek / Hasnip, Phil J. / Probert, Matt I. J. / Skylaris, Chris-Kriton et al. | 2018
- 1433
-
Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket PropagationNeville, Simon P. / Schuurman, Michael S. et al. | 2018
- 1442
-
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural NetworksShen, Lin / Yang, Weitao et al. | 2018
- 1456
-
Consensus Conformations of Dinucleoside Monophosphates Described with Well-Converged Molecular Dynamics SimulationsHayatshahi, Hamed S. / Henriksen, Niel M. / Cheatham, Thomas E. et al. | 2018
- 1471
-
First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic LiquidsUhlig, Frank / Zeman, Johannes / Smiatek, Jens / Holm, Christian et al. | 2018
- 1487
-
Quadratic String Method for Locating Instantons in Tunneling Splitting CalculationsCvitaš, Marko T. et al. | 2018
- 1501
-
Simple Models for Difficult Electronic ExcitationsBarca, Giuseppe M. J. / Gilbert, Andrew T. B. / Gill, Peter M. W. et al. | 2018
- 1510
-
Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling EffectsPernpointner, Markus / Visscher, Lucas / Trofimov, Alexander B. et al. | 2018
- 1523
-
Rovibrational Resonances in H2He+Papp, Dóra / Császár, Attila G. / Yamanouchi, Kaoru / Szidarovszky, Tamás et al. | 2018
- 1534
-
What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?Jacquemin, Denis et al. | 2018
- 1544
-
Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT ValuesGuido, Ciro Achille / Mennucci, Benedetta / Scalmani, Giovanni / Jacquemin, Denis et al. | 2018
- 1554
-
Fixed-Node, Importance-Sampling Diffusion Monte Carlo for Vibrational Structure with Accurate and Compact Trial StatesBulik, Ireneusz W. / Frisch, Michael J. / Vaccaro, Patrick H. et al. | 2018
- 1564
-
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy MethodGiese, Timothy J. / York, Darrin M. et al. | 2018
- 1583
-
A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend StudiesHoffmann, Max J. / Bligaard, Thomas et al. | 2018
- 1594
-
Hole Hopping Rates in Organic Semiconductors: A Second-Order Cumulant ApproachLandi, Alessandro / Borrelli, Raffaele / Capobianco, Amedeo / Velardo, Amalia / Peluso, Andrea et al. | 2018
- 1602
-
Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron NitrideReimers, Jeffrey R. / Sajid, A. / Kobayashi, Rika / Ford, Michael J. et al. | 2018
- 1614
-
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal StructuresThomas, Sajesh P. / Spackman, Peter R. / Jayatilaka, Dylan / Spackman, Mark A. et al. | 2018
- 1624
-
The 3D Structure of Human DP Prostaglandin G-Protein-Coupled Receptor Bound to Cyclopentanoindole Antagonist, Predicted Using the DuplexBiHelix Modification of the GEnSeMBLE MethodShankar, Vishnu / Goddard, William A. / Kim, Soo-Kyung / Abrol, Ravinder / Liu, Fan et al. | 2018
- 1643
-
Computing Curvature Sensitivity of Biomolecules in Membranes by Simulated BucklingElías-Wolff, Federico / Lindén, Martin / Lyubartsev, Alexander P. / Brandt, Erik G. et al. | 2018
- 1656
-
Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free EnergiesIzadi, Saeed / Harris, Robert C. / Fenley, Marcia O. / Onufriev, Alexey V. et al. | 2018
- 1671
-
Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) ModelsCurutchet, Carles / Cupellini, Lorenzo / Kongsted, Jacob / Corni, Stefano / Frediani, Luca / Steindal, Arnfinn Hykkerud / Guido, Ciro A. / Scalmani, Giovanni / Mennucci, Benedetta et al. | 2018
- 1682
-
Reconstruction of Atomistic Structures from Coarse-Grained Models for Protein–DNA ComplexesShimizu, Masahiro / Takada, Shoji et al. | 2018
- 1695
-
Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical–Molecular Mechanical Simulations of Proton Transfer in DNADas, Susanta / Nam, Kwangho / Major, Dan Thomas et al. | 2018
- 1706
-
Balancing Force Field Protein–Lipid Interactions To Capture Transmembrane Helix–Helix AssociationDomański, Jan / Sansom, Mark S. P. / Stansfeld, Phillip J. / Best, Robert B. et al. | 2018
- 1716
-
Multiple Pathways and Time Scales for Conformational Transitions in apo-Adenylate KinaseZheng, Yuqing / Cui, Qiang et al. | 2018
- 1727
-
Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding ApproachSpitaleri, Andrea / Decherchi, Sergio / Cavalli, Andrea / Rocchia, Walter et al. | 2018
- 1737
-
Large-Scale Functional Group Symmetry-Adapted Perturbation Theory on Graphical Processing UnitsParrish, Robert M. / Thompson, Keiran C. / Martínez, Todd J. et al. | 2018
- 1754
-
Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering AlgorithmZavadlav, Julija / Marrink, Siewert J. / Praprotnik, Matej et al. | 2018
- 1762
-
Free Energy Calculations of Membrane Permeation: Challenges Due to Strong Headgroup–Solute InteractionsPokhrel, Nihit / Maibaum, Lutz et al. | 2018
- 1772
-
Computational Alanine Scanning with Interaction Entropy for Protein–Ligand Binding Free EnergiesLiu, Xiao / Peng, Long / Zhou, Yifan / Zhang, Youzhi / Zhang, John Z. H. et al. | 2018
- 1781
-
Comparative CHARMM and AMOEBA Simulations of Lanthanide Hydration Energetics and Experimental Aqueous-Solution StructuresQiao, Baofu / Skanthakumar, S. / Soderholm, L. et al. | 2018
- 1791
-
Topology-Based Approach to Predict Relative Stabilities of Charged and Functionalized FullerenesWang, Yang / Díaz-Tendero, Sergio / Alcamí, Manuel / Martín, Fernando et al. | 2018
- 1811
-
Prediction of Protein Configurational Entropy (Popcoen)Goethe, Martin / Gleixner, Jan / Fita, Ignacio / Rubi, J. Miguel et al. | 2018
- 1820
-
Correction to “Effect of Monovalent Ion Parameters on Molecular Dynamics Simulations of G‑Quadruplexes”Havrila, Marek / Stadlbauer, Petr / Islam, Barira / Otyepka, Michal / Šponer, Jiří et al. | 2018
- 1821
-
Correction to GW Vertex Corrected Calculations for Molecular SystemsMaggio, Emanuele / Kresse, Georg et al. | 2018