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

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Items 301–400 of 1,008

1. Enantioselective Organocatalytic Conjugate Addition of N Heterocycles to α,β‐Unsaturated Aldehydes
   Peter Dinér, Martin Nielsen, Mauro Marigo, Karl Anker Jørgensen · 2007 · Angewandte Chemie International Edition
2. Development, Mechanism, and Scope of the Palladium-Catalyzed Enantioselective Allene Diboration
   Heather E. Burks, Shubin Liu, James P. Morken · 2007 · Journal of the American Chemical Society
3. Trace Solvent as a Predominant Factor To Tune Dipeptide Self-Assembly
   Juan Wang, Kai Liu, Linyin Yan · 2016 · ACS Nano
4. Effective Suppression of Lithium Dendrite Growth Using a Flexible Single‐Ion Conducting Polymer Electrolyte
   Kuirong Deng, Jiaxiang Qin, Shuanjin Wang, Shan Ren, Dongmei Han, Min Xiao, Yuezhong Meng · 2018 · Small
5. Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
   Hisao Nakamura, Donald G. Truhlar · 2002 · The Journal of Chemical Physics
6. Observation and characterization of the smallest borospherene, B28− and B28
   Ying‐Jin Wang, Ya‐Fan Zhao, Wei‐Li Li et al. · 2016 · The Journal of Chemical Physics
7. Hydrogenation of Carbon Dioxide Catalyzed by PNP Pincer Iridium, Iron, and Cobalt Complexes: A Computational Design of Base Metal Catalysts
   Xinzheng Yang · 2011 · ACS Catalysis
8. Chasing the “Killer” Phonon Mode for the Rational Design of Low‐Disorder, High‐Mobility Molecular Semiconductors
   Guillaume Schweicher, Gabriele D’Avino, Michael T. Ruggiero, David J. Harkin, Katharina Broch, Deepak Venkateshvaran, Guoming Liu, Audrey Richard, Christian Ruzié, Jeff Armstrong et al. · 2019 · Advanced Materials
9. Catalyst-free activation of permanganate under visible light irradiation for sulfamethazine degradation: Experiments and theoretical calculation
   Chen Zhang, Suhong Tian, Fanzhi Qin, Yali Yu, Danlian Huang, Abing Duan, Chengyun Zhou, Yang Yang, Wenjun Wang, Yin Zhou et al. · 2021 · Water Research
10. How Short Can the H···H Intermolecular Contact Be? New Findings that Reveal the Covalent Nature of Extremely Strong Interactions
    Slawomir Janusz Grabowski, W. Andrzej Sokalski, Jerzy Leszczyński · 2005 · The Journal of Physical Chemistry A
11. ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion
    Xiaoxia Li, Mo Zheng, Chunxing Ren, Li Jiang Guo · 2021 · Energy & Fuels
12. Coupled Hartree–Fock calculations of molecular magnetic properties annihilating the transverse paramagnetic current density
    Riccardo Zanasi · 1996 · The Journal of Chemical Physics
13. Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals
    C. Melania Oana, Anna I. Krylov · 2009 · The Journal of Chemical Physics
14. Mechanism of Ring-Opening Polymerization of 1,5-Dioxepan-2-one and <scp>l</scp> -Lactide with Stannous 2-Ethylhexanoate. A Theoretical Study
    Ryner, Maria, Stridsberg, Kajsa, Albertsson, Ann-Christine, von Schenck, Henrik, Svensson, Mats · 2001 · Macromolecules
15. The prediction of vibrational frequencies of inorganic molecules using density functional theory
    Ian Bytheway, Ming Wah Wong · 1998 · Chemical Physics Letters
16. Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study
    Piotr M. Wojciechowski, Wiktor Zierkiewicz, Danuta Michalska · 2003 · The Journal of Chemical Physics
17. Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
    Yan Zhao, Donald G. Truhlar · 2008 · The Journal of Physical Chemistry C
18. Electronic decay in weakly bound heteroclusters: Energy transfer versus electron transfer
    Jürgen Zobeley, Robin Santra, Lorenz S. Cederbaum · 2001 · The Journal of Chemical Physics
19. Symmetric Halogen Bonding Is Preferred in Solution
    Anna‐Carin C. Carlsson, Jürgen Gräfenstein, Adnan Budnjo · 2012 · Journal of the American Chemical Society
20. Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
    Denis Flaig, Marina Maurer, Matti Hanni · 2014 · Journal of Chemical Theory and Computation
21. Ab InitioQuality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
    Anatoliy V. Volkov, Xue Li, Tibor S. Koritsanszky · 2004 · The Journal of Physical Chemistry A
22. Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
    Tao Yu, Jingjing Zheng, Donald G. Truhlar · 2011 · Chemical Science
23. A Radically Configurable Six-State Compound
    Jonathan C. Barnes, Albert C. Fahrenbach, Dennis Cao et al. · 2013 · Science
24. Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
    Rohini C. Lochan, Martin Head-Gordon · 2007 · The Journal of Chemical Physics
25. Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density
    Anatoliy V. Volkov, Carlo Gatti, Yuriy A. Abramov · 2000 · Acta Crystallographica Section A Foundations of Crystallography
26. A reoptimized GROMOS force field for hexopyranose‐based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers
    Halvor S. Hansen, Philippe H. Hünenberger · 2010 · Journal of Computational Chemistry
27. A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons
    Franklin B. Brown, Donald G. Truhlar · 1985 · Chemical Physics Letters
28. Gas-Phase Oxidation and Nitration of First-, Second-, and Third-Row Atomic Cations in Reactions with Nitrous Oxide: Periodicities in Reactivity
    Vitali V. Lavrov, Voislav Blagojevic, Gregory K. Koyanagi · 2004 · The Journal of Physical Chemistry A
29. An extensible interface for QM/MM molecular dynamics simulations with AMBER
    Andreas W. Götz, Matthew Clark, Ross C. Walker · 2013 · Journal of Computational Chemistry
30. Structure Analysis Restrained byab InitioCalculations: The Molecular Structure of 2,5-Dichloropyrimidine in Gaseous and Crystalline Phases
    Alexander J. Blake, Paul T. Brain, Hamish McNab · 1996 · The Journal of Physical Chemistry
31. Molecular Geometries and Vibrational Spectra of Phenol, Benzaldehyde, and Salicylaldehyde: Experimental versus Quantum Chemical Data
    Heike Lampert, Werner Mikenda, Alfred Karpfen · 1997 · The Journal of Physical Chemistry A
32. How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?
    Xuefei Xu, I. M. Alecu, Donald G. Truhlar · 2011 · Journal of Chemical Theory and Computation
33. Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory
    Elizabeth Ambrose Amin, Donald G. Truhlar · 2007 · Journal of Chemical Theory and Computation
34. Supersaturated calcium carbonate solutions are classical
    Katja D. Henzler, Evgenii O. Fetisov, Mirza Galib, Marcel D. Baer, Benjamin A. Legg, Camelia Nicoleta Borca, Jacinta Xto, Sonia Pin, John L. Fulton, Gregory K. Schenter et al. · 2018 · Science Advances
35. Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
    Mathew David Halls, H. Bernhard Schlegel · 1998 · The Journal of Chemical Physics
36. Assessment of Density Functionals for the High‐Spin/Low‐Spin Energy Difference in the Low‐Spin Iron( II ) Tris(2,2′‐bipyridine) Complex
    Latévi Max Lawson Daku, Alfredo Vargas, Andreas Hauser · 2005 · ChemPhysChem
37. TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
    An Ghysels, Toon Verstraelen, Karen Hemelsoet, Michel Waroquier, Véronique Van Speybroeck · 2010 · Journal of Chemical Information and Modeling
38. Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum
    Valentine P. Ananikov, Djamaladdin G. Musaev, Keiji Morokuma · 2005 · Organometallics
39. [B30]−: A Quasiplanar Chiral Boron Cluster
    Wei‐Li Li, Ya‐Fan Zhao, Han‐Shi Hu · 2014 · Angewandte Chemie International Edition
40. Mechanistic Insights into the BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Allylboration of Aldehydes
    Matthew N. Grayson, Silvina C. Pellegrinet, Jonathan M. Goodman · 2012 · Journal of the American Chemical Society
41. Bamboo-inspired ultra-strong nanofiber-reinforced composite hydrogels
    Hao Zhuo, Xinyu Dong, Quyang Liu · 2025 · Nature Communications
42. Electron affinities of CO2, OCS, and CS2
    G. L. Gutsev, Rodney J. Bartlett, R. N. Compton · 1998 · The Journal of Chemical Physics
43. Methane−Methanol Conversion by MnO+, FeO+, and CoO+: A Theoretical Study of Catalytic Selectivity
    Kazunari Yoshizawa, Yoshihito Shiota, Tokio Yamabe · 1998 · Journal of the American Chemical Society
44. Novel insights into biomass delignification with acidic deep eutectic solvents: a mechanistic study of β-O-4 ether bond cleavage and the role of the halide counterion in the catalytic performance
    André M. da Costa Lopes, José R. B. Gomes, João A. P. Coutinho, Armando J. D. Silvestre · 2020 · Green Chemistry
45. Treatment of Substitution and Rearrangement Mechanisms of Transition Metal Complexes with Quantum Chemical Methods
    François P. Rotzinger · 2005 · Chemical Reviews
46. Dimers of Formic Acid, Acetic Acid, Formamide and Pyrrole-2-carboxylic Acid: an Ab Initio Study
    Robert W. Góra, Slawomir Janusz Grabowski, Jerzy Leszczyński · 2005 · The Journal of Physical Chemistry A
47. An augmented coupled cluster method and its application to the first-row homonuclear diatomics
    Krishnan Raghavachari · 1985 · The Journal of Chemical Physics
48. DNA/Protein Binding, Molecular Docking, and in Vitro Anticancer Activity of Some Thioether-Dipyrrinato Complexes
    Rakesh Kumar Gupta, Gunjan Sharma, Rampal Pandey · 2013 · Inorganic Chemistry
49. Origin of the High Activity of Second‐Generation Grubbs Catalysts
    Bernd F. Straub · 2005 · Angewandte Chemie International Edition
50. Direct observation of ultrafast long-range charge separation at polymer–fullerene heterojunctions
    Françoise Provencher, Nicolas Bérubé, Anthony William Parker · 2014 · Nature Communications
51. Calculating core‐level excitations and x‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the polarization propagator
    Jan Wenzel, Michael Wormit, Andreas Dreuw · 2014 · Journal of Computational Chemistry
52. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies
    Roman M. Balabin, Ekaterina I. Lomakina · 2009 · The Journal of Chemical Physics
53. Selective heavy metal removal and water purification by microfluidically-generated chitosan microspheres: Characteristics, modeling and application
    Bingjie Wang, Zhishan Bai, Haoran Jiang, Pepijn Prinsen, Rafael Luque, Shuangliang Zhao, Jin Xuan · 2018 · Journal of Hazardous Materials
54. QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input
    Louis Vanduyfhuys, Steven Vandenbrande, Toon Verstraelen · 2015 · Journal of Computational Chemistry
55. Competition between H 2 O and (H 2 O) 2 reactions with CH 2 OO/CH 3 CHOO
    Liang-Chun Lin, Hung-Tzu Chang, Chien-Hsun Chang, Wen Chao, Mica C. Smith, Chun-Hung Chang, Jim Jr-Min Lin, Kaito Takahashi · 2016 · Physical Chemistry Chemical Physics
56. Steering perovskite precursor solutions for multijunction photovoltaics
    Shuaifeng Hu, Junke Wang, Pei Tang Zhao et al. · 2024 · Nature
57. Time-Dependent Density Functional Theory (TDDFT) Study of the Excited Charge-Transfer State Formation of a Series of Aromatic Donor−Acceptor Systems
    Christine Jödicke Jamorski, Hans Peter Lüthi · 2002 · Journal of the American Chemical Society
58. Theoretical Prediction of the Co−C Bond Strength in Cobalamins
    Kasper P. Kepp, Ulf Ryde · 2003 · The Journal of Physical Chemistry A
59. Calculation of frequency dependent optical rotation using density functional response theory
    Stefan Grimme · 2001 · Chemical Physics Letters
60. Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds
    J. Óscar C. Jiménez‐Halla, Eduard Matito, Juvencio Robles, Miquel Solà · 2006 · Journal of Organometallic Chemistry
61. Direct and Remarkably Efficient Conversion of Methane into Acetic Acid Catalyzed by Amavadine and Related Vanadium Complexes. A Synthetic and a Theoretical DFT Mechanistic Study
    Marina V. Kirillova, Maxim L. Kuznetsov, Patrícia M. Reis · 2007 · Journal of the American Chemical Society
62. Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis
    Marcus Elstner, Qiang Cui, Petra Munih, Efthimios Kaxiras, Thomas Frauenheim, Martin Karplus · 2003 · Journal of Computational Chemistry
63. Hydrogen Bonding, Electrostatic Potential, and Molecular Design
    Peter W. Kenny · 2009 · Journal of Chemical Information and Modeling
64. Water adsorption on stepped ZnO surfaces from MD simulation
    David Raymand, Adri C. T. van Duin, Daniel Spångberg · 2009 · Surface Science
65. Accurate First Principles Model Potentials for Intermolecular Interactions
    Mark S. Gordon, Quentin A. Smith, Peng Xu, Lyudmila V. Slipchenko · 2013 · Annual Review of Physical Chemistry
66. Structures of the Reactive Intermediates in Organocatalysis with Diarylprolinol Ethers
    Uroš Grošelj, Dieter Seebàch, D. Michael Badine · 2009 · Helvetica Chimica Acta
67. Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (η 3 -1- t Bu-indenyl) 2 (μ-Cl) 2 Pd 2
    Patrick R. Melvin, Ainara Nova, David Balcells · 2015 · ACS Catalysis
68. The Curiously Stable Cluster and its Neutral and Anionic Counterparts: The Advantages of Planarity
    Joseph E. Fowler, Jesús María Ugalde · 1999 · The Journal of Physical Chemistry A
69. Is a “Proton Wire” Concerted or Stepwise? A Model Study of Proton Transfer in Carbonic Anhydrase
    Cui, Qiang, Karplus, Martin · 2003 · The Journal of Physical Chemistry B
70. Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB 12 – Cluster
    Bo Le Chen, Weiguo Sun, Kuang Xiao-Yu · 2017 · Inorganic Chemistry
71. Quantum Molecular Similarity. 1. BCP Space
    Paul L. A. Popelier · 1999 · The Journal of Physical Chemistry A
72. Experimental and Theoretical Study of the Reactions between Small Neutral Iron Oxide Clusters and Carbon Monoxide
    Wei Xue, Zhe‐Chen Wang, Sheng‐Gui He · 2008 · Journal of the American Chemical Society
73. An improved generalized AMBER force field (GAFF) for urea
    Gül Altınbaş Özpınar, Wolfgang Peukert, Timothy Clark · 2010 · Journal of Molecular Modeling
74. Giant Ising-Type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes: Experiment and Theory
    Renaud Ruamps, Rémi Maurice, L.J. Batchelor et al. · 2013 · Journal of the American Chemical Society
75. Synthesis of [5]-, [6]-, and [7]Helicene via Ni(0)- or Co(I)-Catalyzed Isomerization of Aromaticcis,cis-Dienetriynes
    Filip Teplý, Irena G. Stará̈, Ivo Starý · 2002 · Journal of the American Chemical Society
76. Theoretical constraints on the effects of pH, salinity, and temperature on clumped isotope signatures of dissolved inorganic carbon species and precipitating carbonate minerals
    Hill, Pamela S., Tripati, Aradhna K., Schauble, Edwin A. · 2014 · Geochimica et Cosmochimica Acta
77. Theoretical Study of Trans-metalation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron
    Michinori Sumimoto, Naoki Iwane, Tomohiko Takahama · 2004 · Journal of the American Chemical Society
78. Time-dependent density functional calculations of phosphorescence parameters for fac-tris(2-phenylpyridine) iridium
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79. A comparison of methods for the calculation of NMR chemical shifts
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80. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
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81. Intermolecular forces in van der waals dimers
    G. J. B. Hurst, Patrick William Fowler, Anthony J. Stone · 1986 · International Journal of Quantum Chemistry
82. How Sugars Pucker: Electronic Structure Calculations Map the Kinetic Landscape of Five Biologically Paramount Monosaccharides and Their Implications for Enzymatic Catalysis
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83. Time-Dependent Density Functional Theory Investigation of the Ground and Excited States of Coumarins 102, 152, 153, and 343
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84. General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks
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85. A reactive force field (ReaxFF) for zinc oxide
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86. Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120
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87. Low Molecular Weight Norbornadiene Derivatives for Molecular Solar‐Thermal Energy Storage
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88. Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels–Alder Reactions: Importance of the Molecular Dipole Moment
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89. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina
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90. Electrostatic binding energy calculation using the finite difference solution to the linearized Poisson-Boltzmann equation: Assessment of its accuracy
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91. CH···N and CH···S Hydrogen BondsInfluence of Hybridization on Their Strength
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92. Properties of atoms in molecules: Magnetic susceptibilities
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93. Electrochemical reactions of lithium–sulfur batteries: an analytical study using the organic conversion technique
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94. Relative Gibbs Energies in Solution through Continuum Models: Effect of the Loss of Translational Degrees of Freedom in Bimolecular Reactions on Gibbs Energy Barriers
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95. Comparison of Flavonoids and Isoflavonoids as Antioxidants
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96. Supramolecular Architectures with π-Acidic 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine Cavities: Role of Anion−π Interactions in the Remarkable Stability of Fe(II) Metallacycles in Solution
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97. MX3- Superhalogens (M = Be, Mg, Ca; X = Cl, Br): A Photoelectron Spectroscopic and ab Initio Theoretical Study
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98. Structural Properties of Green Tea Catechins
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99. Azobenzene as a photoswitchable mechanophore
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100. A theoretical study of the reactions of parent and substituted Criegee intermediates with water and the water dimer
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