Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Cited by (1,008)

Items 501–600 of 1,008

1. Revisiting the hydration structure of aqueous Na+
   Mirza Galib, Marcel D. Baer, Lawrie Basil Skinner, Christopher J. Mundy, Thomas Huthwelker, Gregory K. Schenter, Chris J. Benmore, N. Govind, John L. Fulton · 2017 · The Journal of Chemical Physics
2. Mapping the 3D orientation of piconewton integrin traction forces
   Joshua M. Brockman, Aaron T. Blanchard, Victor Pui‐Yan Ma · 2017 · Nature Methods
3. Superstructured mesocrystals through multiple inherent molecular interactions for highly reversible sodium ion batteries
   Xiaoling Qiu, Xiaoling Wang, Yunxiang He et al. · 2021 · Science Advances
4. Combined Computational and Experimental Study of Substituent Effects on the Thermodynamics of H2, CO, Arene, and Alkane Addition to Iridium
   Karsten Krogh‐Jespersen, Margaret Czerw, Keming Zhu · 2002 · Journal of the American Chemical Society
5. Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory
   Xiaosong Li, John M. Millam, H. Bernhard Schlegel · 2000 · The Journal of Chemical Physics
6. Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s
   Georg Heimel, Maria Daghofer, Johannes Gierschner · 2005 · The Journal of Chemical Physics
7. Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
   Arie Landau, Kirill Khistyaev, Stanislav A. Dolgikh · 2010 · The Journal of Chemical Physics
8. Spontaneous Generation of Stable Pnictinyl Radicals from “Jack-in-the-Box” Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization1
   Sarah L. Masters, Carole A. Morrison, David W. H. Rankin et al. · 2001 · Journal of the American Chemical Society
9. Nature of intrinsic and extrinsic electron trapping in SiO 2
   Al-Moatasem Bellah El-Sayed, Matthew B. Watkins, Valery V. Afanas'ev · 2014 · Physical Review B
10. Developing a Structure–Function Model for the Cryptophyte Phycoerythrin 545 Using Ultrahigh Resolution Crystallography and Ultrafast Laser Spectroscopy
    Alexander B. Doust, Christopher N.J. Marai, S.J. Harrop, Krystyna E. Wilk, Paul M. G. Curmi, Gregory D. Scholes · 2004 · Journal of Molecular Biology
11. Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions
    Li Rao, Hongwei Ke, Gang Fu · 2008 · Journal of Chemical Theory and Computation
12. Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism
    Nikolaus Gorgas, Berthold Stöger, Luı́s F. Veiros · 2014 · Organometallics
13. Planar Tetracoordinate Carbon in Extended Systems
    Pattath D. Pancharatna, M.A. Mendéz-Rojas, Gabriel Merino, Alberto Vela, Roald Hoffmann · 2004 · Journal of the American Chemical Society
14. Halogen-atom and group transfer reactivity enabled by hydrogen tunneling
    Timothée Constantin, Bartosz Górski, Michael J. Tilby, Saloua Chelli, Fabio Juliá, Josep Llaveria, Kevin J. Gillen, Hendrik Zipse, Sami Lakhdar, Daniele Leonori · 2022 · Science
15. Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes
    Frank Neese · 2001 · The Journal of Physical Chemistry A
16. Synthesis of quinolines via Friedländer reaction catalyzed by CuBTC metal–organic-framework
    Elena Pérez‐Mayoral, Zuzana Musilová, Barbara Gil · 2012 · Dalton Transactions
17. Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function
    Masaaki Saitow, Yuki Kurashige, Takeshi Yanai · 2013 · The Journal of Chemical Physics
18. Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model
    Piotr de Silva, Changhae Andrew Kim, Tianyu Zhu, Troy Van Voorhis · 2019 · Chemistry of Materials
19. Enzyme Catalysis by Hydrogen Bonds: The Balance between Transition State Binding and Substrate Binding in Oxyanion Holes
    Luis Simón, Jonathan M. Goodman · 2009 · The Journal of Organic Chemistry
20. Two functions of the density matrix and their relation to the chemical bond
    Hartmut L. Schmider, Axel D. Becke · 2002 · The Journal of Chemical Physics
21. N,N′‐Ethylenebis(pyridoxylideneiminato) and N,N′‐Ethylenebis(pyridoxylaminato): Synthesis, Characterization, Potentiometric, Spectroscopic, and DFT Studies of Their Vanadium( IV ) and Vanadium( V ) Complexes
    Isabel Correia, João Costa Pessoa, M. Teresa Duarte, Rui Teives Henriques, M. Fátima M. Piedade, Luı́s F. Veiros, Tamás Jakusch, Tamás Kiss, Ágnes Dörnyei, M. Margarida C. A. Castro et al. · 2004 · Chemistry - A European Journal
22. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model
    Asger Halkier A, Henrik Koch A, Ove Christiansen A · 1997 · The Journal of Chemical Physics
23. Unprecedented C–H bond oxidative addition of the imidazolium cation to Pt0: a combined density functional analysis and experimental study
    David S. McGuinness, Brian F. Yates, K.J. Cavell · 2001 · Chemical Communications
24. Topological Analysis of the Fukui Function
    Patricio Fuentealba, Elizabeth Flórez, William Tiznado · 2010 · Journal of Chemical Theory and Computation
25. Olefin Isomerization by Iridium Pincer Catalysts. Experimental Evidence for an η3-Allyl Pathway and an Unconventional Mechanism Predicted by DFT Calculations
    Soumik Biswas, Zheng Huang, Yuriy Choliy, David Y. Wang, Maurice Brookhart, Karsten Krogh‐Jespersen, Alan S. Goldman · 2012 · Journal of the American Chemical Society
26. Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function
    Ricardo Pino‐Rios, Osvaldo Yáñez, Diego Inostroza · 2017 · Journal of Computational Chemistry
27. The Elephant in the Room of Density Functional Theory Calculations
    Stig Rune Jensen, Santanu Saha, José A. Flores‐Livas, William Huhn, Volker Blüm, Stefan Goedecker, Luca Frediani · 2017 · The Journal of Physical Chemistry Letters
28. Dimerization of Alkynes Promoted by a Pincer-Ligated Iridium Complex. C−C Reductive Elimination Inhibited by Steric Crowding
    Rajshekhar Ghosh, Xiawei Zhang, Patrick D. Achord · 2007 · Journal of the American Chemical Society
29. F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals
    Gerold M. Rangger, Oliver T. Hofmann, Lorenz Romaner · 2009 · Physical Review B
30. THz spectroscopic investigation of 2,4-dinitrotoluene
    Yunqing Chen, Haibo Liu, Yanqing Deng · 2004 · Chemical Physics Letters
31. Convergence of the Electrostatic Interaction Based on Topological Atoms
    Paul L. A. Popelier, Laurent Joubert, Daniel S. Kosov · 2001 · The Journal of Physical Chemistry A
32. On the Electronically Excited States of Uracil
    Evgeny Epifanovsky, Karol Kowalski, Peng‐Dong Fan · 2008 · The Journal of Physical Chemistry A
33. The vinylidene-acetylene isomerization barrier
    Krishnan Raghavachari, Michael J. Frisch, John Anthony Pople · 1981 · Chemical Physics Letters
34. Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
    Yan Zhao, Oksana Tishchenko, Jeffrey R. Gour · 2009 · The Journal of Physical Chemistry A
35. Electrostatics and Chemical Reactivity at the Air–Water Interface
    Marilia T. C. Martins‐Costa, Manuel F. Ruiz‐López · 2023 · Journal of the American Chemical Society
36. Effect of alkali on methylene blue (C.I. Basic Blue 9) and other thiazine dyes
    Andrew A. Mills, David Hazafy, John A. Parkinson · 2010 · Dyes and Pigments
37. Mechanism of Ethene Trimerization at an ansa-(Arene)(cyclopentadienyl) Titanium Fragment
    Arno N. J. Blok, Peter H. M. Budzelaar, Anton W. Gal · 2003 · Organometallics
38. Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy
    Stéphane Coussan, Yves Bouteiller, Jean Pierre Perchard · 1998 · The Journal of Physical Chemistry A
39. Heavy Atom Free Singlet Oxygen Generation: Doubly Substituted Configurations Dominate S1 States of Bis-BODIPYs
    Selin Duman, Yusuf Çakmak, Safacan Kölemen, Engin U. Akkaya, Yavuz Dede · 2012 · The Journal of Organic Chemistry
40. Crystal Engineering of Pharmaceutical Co-crystals: Application of Methyl Paraben as Molecular Hook
    Mujeeb Khan, Volker Enkelmann, Gunther Brunklaus · 2010 · Journal of the American Chemical Society
41. Mechanism of CO 2 hydrogenation to formates by homogeneous Ru-PNP pincer catalyst: from a theoretical description to performance optimization
    Georgy A. Filonenko, Emiel J. M. Hensen, Evgeny A. Pidko · 2014 · Catalysis Science & Technology
42. π‐Conjugation Enables Ultra‐High Rate Capabilities and Cycling Stabilities in Phenothiazine Copolymers as Cathode‐Active Battery Materials
    Pascal Acker, Luisa Rzesny, Cleber F. N. Marchiori · 2019 · Advanced Functional Materials
43. Is the Corrolate Macrocycle Innocent or Noninnocent? Magnetic Susceptibility, Mössbauer, 1H NMR, and DFT Investigations of Chloro- and Phenyliron Corrolates
    Olga Zakharieva, Volker Schünemann, Michael Gerdan · 2002 · Journal of the American Chemical Society
44. An Experimental and Theoretical Study of Stereoselectivity of Furan−Maleic Anhydride and Furan−Maleimide Diels−Alder Reactions
    Lubomı́r Rulı́šek, Pavel Šebek, Zdeněk Havlas · 2005 · The Journal of Organic Chemistry
45. Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
    Denis Usvyat, Lorenzo Maschio, Frederick R. Manby · 2007 · Physical Review B
46. Molecular Control of the Nanoscale: Effect of Phosphine–Chalcogenide Reactivity on CdS–CdSe Nanocrystal Composition and Morphology
    T. Purnima A. Ruberu, Haley R. Albright, Brandon Callis, Brittney Ward, Joana Cisneros, Hua‐Jun Fan, Javier Vela · 2012 · ACS Nano
47. Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study
    Vitaliy Feyer, Oksana Plekan, Robert Richter, Marcello Coreno, Gemma Vall-llosera, Kevin Charles Prince, Alexander B. Trofimov, Irina L. Zaytseva, Tatyana E. Moskovskaya, Evgeniy V. Gromov et al. · 2009 · The Journal of Physical Chemistry A
48. Heterolytic Activation of C–H Bonds on Cr III –O Surface Sites Is a Key Step in Catalytic Polymerization of Ethylene and Dehydrogenation of Propane
    Matthew P. Conley, Murielle F. Delley, Francisco Núñez‐Zarur, Aleix Comas‐Vives, Christophe Copéret · 2015 · Inorganic Chemistry
49. Benchmark fragment-based 1 H, 13 C, 15 N and 17 O chemical shift predictions in molecular crystals
    Joshua D. Hartman, Ryan A. Kudla, Graeme Matthew Day · 2016 · Physical Chemistry Chemical Physics
50. Exact density functional and wave function embedding schemes based on orbital localization
    Bence Hégely, Péter R. Nagy, György G. Ferenczy · 2016 · The Journal of Chemical Physics
51. White-light generation from all-solution-processed OLEDs using a benzothiazole–salophen derivative reactive to the ESIPT process
    Luís Gustavo Teixeira Alves Duarte, José Carlos Germino, Jônatas Faleiro Berbigier · 2018 · Physical Chemistry Chemical Physics
52. Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2
    G. L. Gutsev, Rodney J. Bartlett, Alexander I. Boldyrev · 1997 · The Journal of Chemical Physics
53. Hydrolysis of sulfur trioxide to form sulfuric acid in small water clusters
    Laura J. Larson, Mayuso Kuno, Fu‐Ming Tao · 2000 · The Journal of Chemical Physics
54. A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field
    Massimiliano Aschi, Riccardo Spezia, Alfredo Di Nola · 2001 · Chemical Physics Letters
55. Beyond Classical Stoichiometry: Experiment and Theory
    Alexander I. Boldyrev, Lai‐Sheng Wang · 2001 · The Journal of Physical Chemistry A
56. Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection
    Carlos Sosa, H. Bernhard Schlegel · 1986 · International Journal of Quantum Chemistry
57. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
    Uğur Bozkaya, Justin M. Turney, Yukio Yamaguchi, Henry F. Schaefer, C. David Sherrill · 2011 · The Journal of Chemical Physics
58. Gallium(III)‐Catalyzed Three‐Component (4+3) Cycloaddition Reactions
    Xinping Han, Hui Li, Russell P. Hughes · 2012 · Angewandte Chemie International Edition
59. Ultrafast Excited-State Dynamics of [Re(L)(CO)3(bpy)] n Complexes: Involvement of the Solvent
    Amal El Nahhas, Andrea Cannizzo, Frank van Mourik · 2010 · The Journal of Physical Chemistry A
60. Three‐dimensional visualization of the first hyperpolarizability tensor
    Adam Tuer, Sergey Il'ich Kruglov, Richard Cisek · 2010 · Journal of Computational Chemistry
61. Mechanism of the Electrocatalytic Reduction of Protons with Diaryldithiolene Cobalt Complexes
    Christopher S. Letko, Julien A. Panetier, Martin Head‐Gordon · 2014 · Journal of the American Chemical Society
62. Roles of defects and linker exchange in phosphate adsorption on UiO-66 type metal organic frameworks: Influence of phosphate concentration
    Liangjie Wang, Xianghua Wen, Juan Li · 2020 · Chemical Engineering Journal
63. Exploration of spectroscopic, surface morphological, structural, electrical, optical and mechanical properties of biocompatible PVA-GO PNCs
    Suraj Bhan Dangi, S. Z. Hashmi, Upendra Kumar et al. · 2022 · Diamond and Related Materials
64. On the nature of blueshifting hydrogen bonds: Ab initio and density functional studies of several fluoroform complexes
    Ljupčo Pejov, Kersti Hermansson · 2003 · The Journal of Chemical Physics
65. New Density Functional and Atoms in Molecules Method of Computing Relative pKaValues in Solution
    Kenneth R. Adam · 2002 · The Journal of Physical Chemistry A
66. Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method
    Dmitri G. Fedorov, Kazuo Kitaura · 2005 · The Journal of Chemical Physics
67. Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark
    Monika Srebro‐Hooper, Niranjan Govind, Wibe Albert de Jong · 2011 · The Journal of Physical Chemistry A
68. IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc03854j
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69. The lithium superoxide radical: Symmetry breaking phenomena and potential energy surfaces
    Wesley D. Allen, David A. Horner, Roger L. DeKock · 1989 · Chemical Physics
70. Scratching the Surface of Buckminsterfullerene: The Barriers for Stone−Wales Transformation through Symmetric and Asymmetric Transition States
    Holger F. Bettinger, Boris I. Yakobson, Gustavo E. Scuseria · 2003 · Journal of the American Chemical Society
71. Photoinduced Energy-Transfer and Electron-Transfer Processes in Dye-Sensitized Solar Cells: TDDFT Insights for Triphenylamine Dyes
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72. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0
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73. Surface complex structures modelled with quantum chemical calculations: carbonate, phosphate, sulphate, arsenate and arsenite
    James D. Kubicki, Kideok D. Kwon, Kristian W. Paul · 2007 · European Journal of Soil Science
74. Investigation of the Influence of Solute−Solvent Interactions on the Vibrational Energy Relaxation Dynamics of Large Molecules in Liquids
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75. Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4 Complexes, Using Density Functional Theory and Correlated ab initio Methods
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76. Fermi resonance in OH-stretch vibrational spectroscopy of liquid water and the water hexamer
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77. Heteroleptic Copper(I) Complexes Prepared from Phenanthroline and Bis-Phosphine Ligands: Rationalization of the Photophysical and Electrochemical Properties
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78. DFT Calculations for Cu-, Ag-, and Au-Containing Molecules
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79. Infrared Spectra of Aluminum Hydrides in Solid Hydrogen: Al2H4 and Al2H6
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80. A DFT analysis of the vibrational spectra of nitrobenzene
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81. Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2RuCHR)
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82. Heteronuclear NMR Spectroscopy as a Surface‐Selective Technique: A Unique Look at the Hydroxyl Groups of γ‐Alumina.
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83. Structural Heterogeneity and Unique Distorted Hydrogen Bonding in Primary Ammonium Nitrate Ionic Liquids Studied by High-Energy X-ray Diffraction Experiments and MD Simulations
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84. Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
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85. Cross section calculations for electron scattering from DNA and RNA bases
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86. A theoretical study of the valence- and dipole-bound states of the nitromethane anion
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87. Ab Initio Calculations on Uracil−Water
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88. Intermolecular Sulfur···Oxygen Interactions: Theoretical and Statistical Investigations
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89. Cp*Rh(III)/Bicyclic Olefin Cocatalyzed C–H Bond Amidation by Intramolecular Amide Transfer
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90. The Final Catalytic Step of Cytochrome P450 Aromatase: A Density Functional Theory Study
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91. Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
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92. A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water–water interaction
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93. Dilithioplumbole: A Lead-Bearing Aromatic Cyclopentadienyl Analog
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94. Cage‐Like B41+ and B422+: New Chiral Members of the Borospherene Family
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95. Insight into the Mechanism of Graphene Oxide Degradation via the Photo-Fenton Reaction
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96. Computational Exploration of RhIII/RhV and RhIII/RhI Catalysis in Rhodium(III)-Catalyzed C–H Activation Reactions of N-Phenoxyacetamides with Alkynes
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97. Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion
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98. Understanding Precatalyst Activation in Cross-Coupling Reactions: Alcohol Facilitated Reduction from Pd(II) to Pd(0) in Precatalysts of the Type (η3-allyl)Pd(L)(Cl) and (η3-indenyl)Pd(L)(Cl)
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99. Understanding the Higher Reactivity of B2cat2versus B2pin2in Copper(I)-Catalyzed Alkene Diboration Reactions
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100. Ring Strain Energy in the Cyclooctyl System. The Effect of Strain Energy on [3 + 2] Cycloaddition Reactions with Azides
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