Laura Gagliardi

Q: What Schools Are Affiliated With Laura Gagliardi

Laura Gagliardi is affiliated with the following schools: University of California, Berkeley, University of Minnesota, Ege University, University of Palermo, University of Chicago, University of Geneva, University of Bologna, University of Cambridge, University of Helsinki, University of Southampton

Laura Gagliardi's AcademicInfluence.com Rankings

Laura Gagliardi

Engineering

#2996

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#4008

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Materials Science

#187

World Rank

#189

Historical Rank

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Engineering

Laura Gagliardi's Degrees

PhD Chemistry University of Bologna
Masters Chemistry University of Bologna
Bachelors Chemistry University of Bologna

Why Is Laura Gagliardi Influential?

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According to Wikipedia, Laura Gagliardi is an Italian theoretical and computational chemist and Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering at the University of Chicago. She is known for her work on the development of electronic structure methods and their use for understanding complex chemical systems.

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Laura Gagliardi's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table (2016) (1089)
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks (2015) (849)
OpenMolcas: From source code to insight. (2019) (421)
On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1. (2004) (366)
The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. (2008) (357)
Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. (2014) (333)
Ab initio carbon capture in open-site metal-organic frameworks. (2012) (283)
Local properties of quantum chemical systems: the LoProp approach. (2004) (281)
NWChem: Past, present, and future. (2020) (269)
Multiconfiguration Pair-Density Functional Theory. (2014) (261)
A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry. (2006) (260)
Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond (2005) (243)
Reaching the maximum multiplicity of the covalent chemical bond. (2007) (242)
Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework. (2016) (235)
The Ru-Hbpp water oxidation catalyst. (2009) (220)
Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework. (2017) (214)
Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. (2015) (210)
Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000. (2014) (202)
Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse. (2014) (197)
The generalized active space concept in multiconfigurational self-consistent field methods. (2011) (196)
Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes. (2015) (196)
Cerium Metal-Organic Framework for Photocatalysis. (2018) (195)
The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework. (2013) (194)
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. (2017) (186)
Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature (2016) (186)
An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation. (2016) (181)
Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations. (2014) (166)
Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency. (2009) (163)
Using nature’s blueprint to expand catalysis with Earth-abundant metals (2020) (158)
The coordination of uranyl in water: a combined quantum chemical and molecular simulation study. (2005) (148)
Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues. (2006) (140)
Exploring the actinide-actinide bond: theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2. (2006) (135)
Metal-alane adducts with zero-valent nickel, cobalt, and iron. (2011) (135)
Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts (2016) (134)
Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. (2014) (134)
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study. (2011) (129)
Catalytic silylation of dinitrogen with a dicobalt complex. (2015) (129)
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). (2015) (127)
Introduction: Carbon Capture and Separation. (2017) (125)
Combining Wave Function Methods with Density Functional Theory for Excited States. (2018) (123)
Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction. (2018) (117)
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis (2017) (117)
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization (2004) (114)
Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000. (2016) (113)
Multiconfigurational quantum chemical methods for molecular systems containing actinides. (2007) (112)
Harnessing redox activity for the formation of uranium tris(imido) compounds. (2014) (110)
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks. (2014) (107)
Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst (2012) (106)
Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactions. (2009) (104)
Self-Interaction Error in Density Functional Theory: An Appraisal. (2018) (102)
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting (2021) (102)
Systematic variation of metal-metal bond order in metal-chromium complexes. (2013) (102)
Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery (2020) (101)
The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited. (2010) (98)
On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. (2011) (96)
Cooperative insertion of CO 2 in diamine-appended metal-organic frameworks (2015) (96)
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations. (2017) (96)
Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations. (2010) (96)
Unusual structure, bonding and properties in a californium borate. (2014) (94)
Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry (2009) (92)
Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework. (2015) (91)
Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition (2015) (91)
Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+ (2012) (89)
Self-sorting chiral subcomponent rearrangement during crystallization. (2007) (86)
A Bimetallic Nickel-Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride. (2017) (85)
The electronic spectrum of the UO2 molecule. (2005) (84)
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2. (2013) (84)
Differentiating between trivalent lanthanides and actinides. (2012) (84)
Hydration of UO22+ and PuO22+ (1999) (83)
On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds. (2010) (80)
Quantum chemical calculations and experimental investigations of molecular actinide oxides. (2015) (80)
The Electronic Spectrum of Re2Cl82-: A Theoretical Study (2003) (80)
Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt. (2014) (79)
Selective, Tunable O2 Binding in Cobalt(II)–Triazolate/Pyrazolate Metal–Organic Frameworks (2016) (78)
Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding. (2014) (73)
Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. (2018) (73)
Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu) (2015) (72)
When does gold behave as a halogen? Predicted uranium tetraauride and other MAu4 tetrahedral species, (M = Ti, Zr, Hf, Th). (2003) (72)
Ionization energies for the actinide mono- and dioxides series, from Th to Cm: theory versus experiment. (2010) (72)
How many hydrogen atoms can be bound to a metal? Predicted MH12 species. (2004) (72)
Synthesis and properties of a fifteen-coordinate complex: the thorium aminodiboranate [Th(H3BNMe2BH3)4]. (2010) (71)
Standard Practices of Reticular Chemistry (2020) (71)
Dinitrogen Activation at Iron and Cobalt Metallalumatranes (2013) (71)
Low-coordinate iron(I) and manganese(I) dimers: kinetic stabilization of an exceptionally short Fe-Fe multiple bond. (2012) (71)
Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes (2013) (70)
Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-). (2015) (69)
Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers (2019) (69)
On the electronic structure of the UO2 molecule (2001) (69)
Copper(I)-alpha-ketocarboxylate complexes: characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes. (2007) (68)
Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes. (2018) (67)
Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. (2015) (67)
Large differences in secondary metal-arene interactions in the transition-metal dimers ArMMAr (Ar = terphenyl; M = Cr, Fe, or Co): implications for Cr-Cr quintuple bonding. (2008) (65)
Is fullerene C60 large enough to host a multiply bonded dimetal? (2008) (63)
Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires. (2017) (63)
Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization (2016) (63)
Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models. (2006) (62)
Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation. (2016) (62)
How accurate are electronic structure methods for actinoid chemistry? (2011) (62)
A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water. (2007) (61)
Thermal Stabilization of Metal-Organic Framework-Derived Single-Site Catalytic Clusters through Nanocasting. (2016) (61)
Hydration of lanthanide chloride salts: a quantum chemical and classical molecular dynamics simulation study. (2010) (60)
From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks. (2018) (59)
Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation (2017) (59)
Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study (2000) (59)
Molecular integrals by numerical quadrature. I. Radial integration (2001) (59)
A very short uranium-uranium bond: the predicted metastable U(2)2+. (2005) (58)
Multiple metal-metal bonds in iron-chromium complexes. (2013) (58)
Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism. (2011) (57)
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis (2019) (57)
Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization. (2017) (57)
Bimetallic cobalt-dinitrogen complexes: impact of the supporting metal on N2 activation. (2015) (57)
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol (2019) (56)
UO₂²⁺ uptake by proteins: understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity. (2014) (56)
Bond length and bond order in one of the shortest Cr-Cr bonds. (2008) (56)
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework. (2019) (56)
The ligand-based quintuple bond-shortening concept and some of its limitations. (2013) (56)
Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene. (2020) (55)
Infrared spectroscopy of extreme coordination: the carbonyls of U(+) and UO(2)(+). (2010) (54)
Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity. (2009) (52)
Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption. (2019) (52)
Strong correlation treated via effective hamiltonians and perturbation theory. (2011) (52)
Full configuration interaction calculations on Be2 (1994) (51)
Bulky guanidinato nickel(I) complexes: synthesis, characterization, isomerization, and reactivity studies. (2011) (51)
Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics. (2015) (51)
Assessing metal-metal multiple bonds in Cr-Cr, Mo-Mo, and W-W compounds and a hypothetical U-U compound: a quantum chemical study comparing DFT and multireference methods. (2012) (50)
Quantum chemistry predicts multiply bonded diuranium compounds to be stable. (2006) (50)
5 -N5 - -Metal- 7 -N7 3- : A New Class of Compounds (2002) (50)
A theoretical study of the nitrogen clusters formed from the ions N3 - , N5 + , and N5 - (2001) (49)
Investigation of the electronic ground states for a reduced pyridine(diimine) uranium series: evidence for a ligand tetraanion stabilized by a uranium dimer. (2015) (49)
Quantum chemical calculations predict the diphenyl diuranium compound [PhUUPh] to have a stable 1Ag ground state. (2006) (48)
Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks. (2020) (48)
Diabatization based on the dipole and quadrupole: the DQ method. (2014) (48)
Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes. (2008) (48)
A theoretical study of the structure of tricarbonatodioxouranate. (2001) (47)
Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η5-C5Me3H(CH2)-κC]2– Tuck-over Ligands in a Tetrathorium Octahydride Complex (2013) (47)
A two-coordinate manganese(0) complex with an unsupported Mn-Mg bond: allowing access to low coordinate homo- and heterobimetallic compounds. (2014) (47)
Systematic truncation of the virtual space in multiconfigurational perturbation theory. (2009) (46)
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method. (2018) (46)
Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand (2001) (46)
Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling. (2016) (45)
Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba) (2018) (45)
Theoretical Study of the Lowest 1BU States of trans-Stilbene (2002) (44)
On the resolution of identity Coulomb energy approximation in density functional theory (2000) (44)
Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support (2016) (44)
CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations (2014) (43)
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. (2017) (43)
Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. (2016) (42)
Theoretical search for very short metal-actinide bonds: NUIr and isoelectronic systems. (2004) (42)
Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7. (2016) (41)
Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions. (2017) (41)
Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc). (2013) (40)
Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions. (2016) (40)
Cesium and barium as honorary d elements: CsN7Ba as an example (2003) (40)
A combined spectroscopic and computational study of a high-spin S = 7/2 diiron complex with a short iron-iron bond. (2012) (40)
Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping. (2015) (40)
Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid (2017) (39)
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? (2017) (39)
Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts. (2019) (39)
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study. (2015) (38)
Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution. (2009) (38)
Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. (2017) (38)
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis (2016) (38)
Combined triple and double bonds to uranium: the N≡U=N-H uranimine nitride molecule prepared in solid argon. (2011) (38)
Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst. (2016) (37)
Coordination of the neptunyl ion with carbonate ions and water: a theoretical study. (2002) (37)
Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization (2018) (37)
Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization (2017) (37)
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT. (2018) (36)
Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers. (2015) (36)
Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework. (2016) (36)
Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons. (2009) (36)
Mixed-valent dicobalt and iron-cobalt complexes with high-spin configurations and short metal-metal bonds. (2013) (36)
The ground state and electronic spectrum of CUO: a mystery. (2003) (35)
Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2. (2011) (35)
Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation (2016) (35)
CO2 induced phase transitions in diamine-appended metal–organic frameworks (2015) (35)
Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. (2015) (35)
Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation. (2017) (35)
Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel. (2015) (34)
A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO(2)0/+/+2. (2008) (34)
Hopping Transport and Rectifying Behavior in Long Donor–Acceptor Molecular Wires (2014) (33)
A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species (1998) (33)
Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Revisiting the Correlation between the M-M Bond Length and the δ → δ* Transition Energy (2005) (33)
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications. (2016) (33)
On the dissociation of N6 into 3 N2 molecules (2000) (33)
Periodic trends in lanthanide and actinide phosphonates: discontinuity between plutonium and americium. (2012) (33)
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation. (2019) (32)
DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: how theory can help when X-ray analysis is inadequate. (2010) (32)
A theoretical study of the N8 cubane to N8 pentalene isomerization reaction (1997) (32)
Periodic Electronic Structure Calculations With Density Matrix Embedding Theory. (2019) (31)
On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt. (2003) (31)
Uranium Oxo and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase (2011) (30)
Budesonide but not nedocromil sodium reduces exhaled nitric oxide levels in asthmatic children. (2001) (30)
C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level (2018) (30)
In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework. (2019) (30)
Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. (2012) (29)
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). (2013) (29)
Dissociation reaction of N8 azapentalene to 4N2: A theoretical study (2000) (29)
Uranium and thorium hydride complexes as multielectron reductants: a combined neutron diffraction and quantum chemical study. (2012) (29)
Direct‐list algorithm for configuration interaction calculations (1997) (29)
Separated-pair approximation and separated-pair pair-density functional theory (2015) (29)
A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations (1998) (28)
Actinide 2-metallabiphenylenes that satisfy Hückel’s rule (2020) (28)
What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate. (2009) (28)
Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes. (2017) (28)
Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems. (2015) (28)
Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces. (2019) (28)
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes† †Electronic supplementary information (ESI) available: Absolute energies in hartrees, timings, geometry comparison, and Cartesian coordinates. See DOI: 10.1039/c8sc (2018) (28)
Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer. (2017) (28)
Analytic Gradients for Complete Active Space Pair-Density Functional Theory. (2017) (28)
A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies (2008) (28)
Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures. (2014) (28)
A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H2)6. (2007) (28)
Predicted group 4 tetra-azides M(N3)(4) (M = Ti-Hf, Th): the first examples of linear M-NNN coordination. (2003) (27)
Helicate extension as a route to molecular wires. (2008) (27)
Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides. (2019) (27)
X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core. (2011) (27)
Noble gas matrices may change the electronic structure of trapped molecules: the UO(2)(Ng)(4) [Ng=Ne, Ar] case. (2010) (27)
Microwave spectra of benzotriazole and pyrimidinotriazole (1993) (27)
Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence. (2006) (26)
Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy. (2012) (26)
Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework (2020) (26)
Crystal structure of octabromoditechnetate(III) and a multi-configurational quantum chemical study of the delta-->delta* transition in quadruply bonded [M2X8]2- dimers (M = Tc, Re; X = Cl, Br). (2009) (26)
Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation (2018) (26)
MC-PDFT can calculate singlet-triplet splittings of organic diradicals. (2018) (26)
Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems. (2014) (25)
Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings (2018) (25)
Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. (2018) (25)
Computational insights into uranium complexes supported by redox-active α-diimine ligands. (2012) (25)
Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)]. (2006) (25)
Stretch effects induced by molecular strain on weakening σ-bonds: molecular design of long-lived diradicals (biradicals). (2012) (25)
Oxidative stretching of metal-metal bonds to their limits. (2014) (25)
Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66. (2020) (24)
Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6). (2009) (24)
Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene. (2017) (24)
Infrared spectra of the WH4(H2)4 complex in solid hydrogen. (2008) (24)
Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline (2007) (24)
Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods. (2013) (24)
Formal Nickelate(-I) Complexes Supported by Group 13 Ions. (2018) (24)
Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes (2018) (23)
Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity (2020) (23)
Theoretical Investigation of Plutonium-Based Single-Molecule Magnets. (2018) (23)
Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes. (2011) (23)
Prediction of new inorganic molecules with quantum chemical methods (2006) (23)
Retinopathy of prematurity and antenatal corticosteroids. The Italian ROP Study Group. (1997) (23)
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. (2017) (22)
Transition states of spin-forbidden reactions. (2018) (22)
Experimental and theoretical evidence for U(C6H6) and Th(C6H6) complexes. (2007) (22)
Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal-Organic Framework Nodes. (2021) (22)
Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks (2017) (22)
An efficient method for calculating effective core potential integrals which involve projection operators (1998) (22)
Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium. (2017) (21)
Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation (2020) (21)
Spin-orbit coupling within a two-component density functional theory approach: Theory, implementation and first applications (2001) (21)
Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet-triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states (2010) (20)
Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium. (2017) (20)
CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba) (2016) (20)
Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation (2019) (20)
Infrared spectra of ThH2, ThH4, and the hydride bridging ThH4(H2)x (x = 1-4) complexes in solid neon and hydrogen. (2008) (20)
Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen. (2014) (20)
Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications (2014) (20)
Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error. (2017) (20)
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. (2005) (20)
Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters. (2012) (19)
Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis. (2014) (19)
Pocket and antipocket conformations for the CH4@C84 endohedral fullerene (2007) (19)
Study of the MAu6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold (2004) (19)
Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60 (2020) (19)
Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes (2019) (19)
Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions. (2015) (19)
Lead-free double perovskites Cs2InCuCl6 and (CH3NH3)2InCuCl6: electronic, optical, and electrical properties. (2019) (19)
Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation (2020) (18)
Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. (2017) (18)
Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane (2020) (18)
Structural, spectroscopic, and multiconfigurational quantum chemical investigations of the electron-rich metal-metal triple-bonded Tc(2)X(4)(PMe(3))(4) (X = Cl, Br) complexes. (2010) (18)
How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model (2005) (18)
The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study. (2004) (18)
State-interaction pair-density functional theory. (2018) (17)
Sulfur Vacancy Clustering and Its Impact on Electronic Properties in Pyrite FeS2 (2020) (17)
The chemiionization reactions Ce+O and Ce+O2: assignment of the observed chemielectron bands (2009) (17)
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer. (2008) (17)
Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands. (2016) (17)
Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4 (2014) (17)
Infrared spectra and electronic structure calculations for the NUN(NN)1-5 and NU(NN)1-6 complexes in solid argon. (2013) (17)
Thorium and uranium carbide cluster cations in the gas phase: similarities and differences between thorium and uranium. (2013) (17)
Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives (2017) (16)
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems (2019) (16)
Theoretical study of the gas-phase chemiionization reactions La + O and La + O2. (2008) (16)
A density functional study of thorium tetrahalides (2000) (16)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation (2017) (16)
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory. (2018) (16)
Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts. (2021) (15)
Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations. (2014) (15)
Introduction: Computational Design of Catalysts from Molecules to Materials. (2019) (15)
Relativistic Electronic Structure Theory. Part 1. Fundamentals. By Peter Schwerdtfeger. (2004) (15)
Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study (2012) (15)
Magnetic Coupling in a Tris-hydroxo-bridged Chromium Dimer Occurs Through Ligand Mediated Superexchange in Conjunction with Through- Space Coupling. (2020) (15)
Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT (2018) (14)
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4. (2018) (14)
Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal-Metal-Bonded Complexes? (2015) (14)
Torsional potential energy surfaces and vibrational levels in trans Stilbene (2002) (14)
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation. (2021) (14)
Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions. (2013) (14)
Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians. (2017) (14)
A theoretical study of AmOn and CmOn (n = 1, 2). (2008) (14)
MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry (2000) (14)
Multiconfiguration Pair-Density Functional Theory. (2021) (13)
Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage. (2005) (13)
A full configuration interaction study of the low-lying states of the BH molecule (1997) (13)
Reactions of Laser-Ablated Palladium Atoms with Halomethanes (2009) (13)
Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene (2018) (13)
Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks (2020) (12)
Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated palladium atoms with halomethanes (2009) (12)
Matrix infrared spectroscopic and computational investigation of late lanthanide metal hydride species MH(x)(H(2))(y) (M = Tb-Lu, x = 1-4, y = 0-3). (2009) (12)
Nature of the 11Bu and 21Ag excited states of butadiene and the Goldilocks principle of basis set diffuseness. (2019) (12)
Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes (2021) (12)
Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu. (2020) (12)
Quantum-classical hybrid algorithm for the simulation of all-electron correlation. (2021) (12)
Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes (2013) (11)
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. (2019) (11)
Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides. (2019) (11)
Elucidation of tetraboric acid with a new borate fundamental building block in a chiral uranyl fluoroborate. (2012) (11)
U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation. (2010) (11)
Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States. (2016) (11)
Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution. (2007) (11)
Multiple Bonds in Uranium-Transition Metal Complexes. (2019) (11)
Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory. (2021) (11)
Multi-configurational quantum chemical studies of the Tc2X8(n-) (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3-). (2012) (11)
The Variational Localized Active Space Self-Consistent Field Method. (2020) (11)
Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes. (2015) (11)
On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking. (2017) (10)
Catalysis in MOFs: general discussion. (2017) (10)
New group 2 chemistry: a multiple barium-nitrogen bond in the CsNBa molecule. (2002) (10)
Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange. (2020) (10)
Retinopathy of prematurity and antenatal corticosteroids (1997) (10)
Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation (2013) (10)
Full configuration interaction study of the ground state of closed‐shell cyclic PPP polyenes (1994) (10)
Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins. (2019) (10)
What Is the Preferred Conformation of Phosphatidylserine-Copper(II) Complexes? A Combined Theoretical and Experimental Investigation. (2016) (10)
The study of actinide chemistry with multiconfigurational quantum chemical methods (2011) (10)
First emission studies of Tc2X8(2-) systems (X = Cl, Br). (2010) (10)
Preferential location of germanium in the UTL and IPC-2a zeolites (2014) (10)
The characterisation of molecular alkali-metal azides. (2006) (10)
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening (2018) (10)
Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2 (2013) (9)
An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe) (2004) (9)
AMOEBA force field parameterization of the azabenzenes (2014) (9)
Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. (2019) (9)
Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory. (2019) (9)
Cu[Ni(2,3-pyrazinedithiolate)2] Metal-Organic Framework for Electrocatalytic Hydrogen Evolution. (2021) (9)
Using Redox-Active Ligands to Generate Actinide Ligand Radical Species. (2021) (9)
Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)] (2010) (9)
Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O. (2016) (9)
Multi-state pair-density functional theory. (2020) (9)
Theoretical prediction of linear free energy relationships using proton nucleomers (2008) (8)
Extended separated-pair approximation for transition metal potential energy curves. (2020) (8)
Experimental and quantum mechanical characterization of an oxygen-bridged plutonium(IV) dimer. (2020) (8)
A trigonal-prismatic hexanuclear technetium(II) bromide cluster: solid-state synthesis and crystallographic and electronic structure. (2013) (8)
Machine-Learned Energy Functionals for Multiconfigurational Wave Functions. (2021) (8)
Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects (2019) (8)
Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table. (2015) (7)
Excitation spectra of retinal by multiconfiguration pair-density functional theory. (2018) (7)
Selective , Tunable O 2 Binding in Cobalt ( II ) − Triazolate / Pyrazolate Metal − Organic Frameworks (2016) (7)
State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound. (2019) (7)
A complete active-space self-consistent-field study on cubic N8 (1996) (7)
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. (2019) (7)
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms † (2018) (7)
Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks (2020) (7)
Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24. (2018) (7)
Role of Triplet States in the Photodynamics of Aniline. (2021) (7)
Multi-Configuration Pair-Density Functional Theory (2016) (7)
A theoretical study of the nitrogen clusters formed from the ions N 3 À , N 5 ¿ , and N 5 À (2015) (7)
A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory. (2020) (7)
The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments. (2020) (7)
CO 2 Adsorption in Fe 2 ( dobdc ) : A Classical Force Field Parameterized from Quantum Mechanical Calculations (2014) (7)
A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine. (2019) (7)
Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems (2019) (7)
Coronary embolization following electrical cardioversion in a patient treated with dabigatran. (2014) (6)
A theoretical study of plutonium diketone complexes for solvent extraction (2000) (6)
Multiconfiguration Density-Coherence Functional Theory. (2021) (6)
Synthesis and Properties of a Fifteen-Coordinate Complex : The Thorium Aminodiboranate [ Th ( H 3 BNMe 2 BH 3 ) 4 ] * * (2010) (6)
Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition. (2020) (6)
Heavy element quantum chemistry - the multiconfigurational approach. (2003) (6)
Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000. (2018) (6)
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN. (2017) (6)
Bioinspired Nickel Complexes Supported by an Iron Metalloligand. (2020) (6)
Analytic gradients for state-averaged multiconfiguration pair-density functional theory. (2020) (6)
A Decade of Dinuclear Technetium Complexes with Multiple Metal–Metal Bonds (2014) (6)
New directions in gas sorption and separation with MOFs: general discussion. (2017) (6)
Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2. (2018) (6)
Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods (2014) (5)
State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine. (2019) (5)
Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca2[NpO2(O2)3]·9H2O. (2019) (5)
Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion. (2017) (5)
Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. (2022) (5)
Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit. (2015) (5)
Complete active‐space configuration interaction with optimized orbitals: Application to Li2 (1995) (5)
Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study (2021) (5)
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. (2021) (5)
Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings (2021) (4)
Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry. (2020) (4)
CO 2 induced phase transitions in diamine-appended metal – organic frameworks † (2015) (4)
η 5 -N 5 - −Metal−η 7 -N 7 3- : A New Class of Compounds (2002) (4)
Modeling Metal Influence on the Gate Opening in ZIF-8 Materials (2021) (4)
Leveraging Nitrogen Linkages in the Formation of a Porous Thorium-Organic Nanotube Suitable for Iodine Capture. (2022) (4)
Localized Quantum Chemistry on Quantum Computers (2021) (4)
Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland (2015) (4)
Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. (2016) (4)
The electronic spectra of 2-(2'-hydroxybenzoyl)pyrrole and 2-(2'-methoxybenzoyl)pyrrole: a theoretical study (2005) (4)
Metal-Metal Bonding in Actinide Dimers: U2 and U2. (2021) (4)
A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition (2016) (4)
DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol. (2020) (4)
Correction to "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes". (2017) (4)
On the Electronic Structure of the UO 2 Molecule (2001) (4)
Transition metal and actinide containing systems studied with multiconfigurational quantum chemical methods (2007) (4)
On the dissociation of N 6 into 3 N 2 molecules (2017) (3)
Exploring the Actinide—Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2 (2007) (3)
Quantum Chemical Characterization of Water Oxidation Catalysts (2014) (3)
The Electronic Spectrum of the UO 2 Molecule GAGLIARDI (2017) (3)
Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3 [(UVIO2)2(μ-O2)] 3}30- Polyoxometalate. (2012) (3)
[Corticosteroids and diabetes mellitus]. (2012) (3)
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory. (2021) (3)
Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species. (2020) (3)
Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [ RuII ( damp ) ( bpy ) ( H 2 O ) ] 2 + † (2012) (3)
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory. (2021) (3)
The Synergy between Theory and Experiment (2009) (3)
Localized Active Space Pair-Density Functional Theory. (2021) (3)
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states. (2021) (2)
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies (2020) (2)
Correction to Multiconfiguration Pair-Density Functional Theory. (2016) (2)
The Multilink F* Method for QM/MM Calculations of Complex Systems. (2019) (2)
On-Top Ratio for Atoms and Molecules. (2019) (2)
Title Tuning the Surface Chemistry of Metal Organic Framework Nodes : Proton Topology of the Metal-Oxide-Like Zr 6 Nodes of UiO-66 and NU-1000 Permalink (2017) (2)
Erratum: Theoretical character-ization of end-on and side-on peroxide coordination in ligated Cu2O2 models (Journal of Physical Chemistry A (2006) 110A (11557-11568)) (2007) (2)
Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)] (2017) (2)
Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization” (2017) (2)
The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks (2019) (2)
Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4l (2021) (2)
A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution (2000) (2)
Erratum: Theoretical models on the Cu2O2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues (Journal of Physical Chemistry A (2006) 110A (1991-2004)) (2007) (2)
A theoretical study of the 21Ag ← 11Ag two-photon transition and its vibronic band in trans-stilbene (2002) (2)
10.7 GHz continuum observations of comet P/Halley (1988) (2)
A theoretical study of the ground state and lowest excited states of PuO 0 / + / + 2 and PuO 20 / + / + 2 LA MACCHIA (2017) (2)
Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts (2022) (2)
Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel (2015) (2)
Direct-list algorithm for configuration interaction calculations (1997) (2)
Reference η 5N 5-- Metal-η 7N 73-: A New Class of Compounds (2017) (2)
Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks. (2021) (2)
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. (2022) (1)
How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species (2005) (1)
Combined Triple and Double Bonds to Uranium: The NU=N—H Uranimine Nitride Molecule Prepared in Solid Argon. (2011) (1)
New Group 2 Chemistry: A Multiple Barium—Nitrogen Bond in the CsNBa Molecule (2010) (1)
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods. (2020) (1)
Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation” (2017) (1)
Retraction: Pushing single-oxygen-atom-bridged bimetallic systems to the right: A cryptand-encapsulated Co-O-Co unit (Journal of the American Chemical Society (2015) 137:49 (15354-15357) DOI: 10.1021/jacs.5b09827) (2020) (1)
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. (2022) (1)
Radioactive electron-rich metal-metal triple bonds: the Tc2X4(PMe3)4 complexes (X=Cl, Br) (2010) (1)
Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand. (2001) (1)
Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications” (2015) (1)
A cooperative insertion mechanism for efficient CO 2 capture in diamine-appended metal-organic frameworks (2014) (1)
A Decade of Dinuclear Technetium Complexes with Multiple Metal—Metal Bonds (2014) (1)
Exactly-embedded multiconfigurational self-consistent field theory using density matrix embedding: the localized active space self-consistent field method. (2018) (1)
The Electronic Spectrum of Re2Cl82‐: A Theoretical Study. (2003) (1)
The chemiionization reactions Ce + O and Ce + O 2 : Assignment of the observed chemielectro (2009) (1)
Electronic Structure of Strongly Correlated Materials within Density Matrix Embedding Theory (2019) (1)
The electronic spectrum of Re2Cl8 2-: a theoretical study. (2003) (1)
A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH 4 ( H 2 ) 6 (2017) (1)
Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M: Tb—Lu, x = 1‐4, y = 0‐3). (2010) (1)
Predicted Group 4 Tetra-azides M(N3)4 (M: Ti—Hf, Th): The First Examples of Linear M—NNN Coordination. (2003) (1)
Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)]. (2016) (1)
The Electronic Spectrum of Re 2 Cl 82-: A Theoretical Study (2020) (1)
A Density Functional Study of Thorium Tetrahalides. (2000) (1)
The Ranked-Orbital Approach to Selecting Active Spaces (2021) (1)
Oxidation of ethane to ethanol by nitrous oxide in a metal – organic framework with coordinatively-unsaturated iron ( II ) sites (1)
Theoretical Search for Very Short Metal—Actinide Bonds: NUIr and Isoelectronic Systems. (2004) (1)
One-electron bonds in copper–aluminum and copper–gallium complexes (2022) (1)
Theoretical Investigation of Actinides Based Single Molecule Magnets (2019) (0)
Water oxidation mechanisms of Ru-Hbpp, cis-(bpy)(2)Ru(OH2)(2) and Ru(DAMP)(bpy) catalysts (2011) (0)
A theoretical study of AmO n and CmO n (n =1 , 2) (2008) (0)
MOF: creating an educational game on nanotechnology through simulation-driven optimization (2016) (0)
The Characterization of Molecular Alkali-Metal Azides. (2006) (0)
Bridging the Gap Between Quantum Chemistry and Classical Simulations for CO2 Capture (2015) (0)
MODELLING METAL–ORGANIC FRAMEWORKS AND OTHER FUNCTIONAL MATERIALS WITH ELECTRONIC STRUCTURE THEORIES (2021) (0)
A Very Short UraniumUranium Bond: The Predicted Metastable U22+. (2005) (0)
appended metal – organic frameworks † (2015) (0)
Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-). (2016) (0)
Title Selective , Tunable O 2 Binding in Cobalt ( II )-Triazolate / Pyrazolate Metal-Organic Frameworks Permalink (2016) (0)
CCDC 849127: Experimental Crystal Structure Determination (2012) (0)
CHAPTER 6 Transition Metal-and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods (2007) (0)
Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework (2020) (0)
Experimental and Theoretical Evidence for U ( C 6 H 6 ) and Th ( C 6 H 6 ) Complexes (2017) (0)
Metal–Organic Frameworks with Metal–Catecholates for O₂/N₂ Separation (2019) (0)
Physical Chemistry at the University of Geneva. (2009) (0)
Björn O. Roos: The Scientist and the Man (2006) (0)
Iure caesus esto (1999) (0)
Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory. (2014) (0)
Metal − Metal Bonding in Actinide Dimers : U 2 and U 2 − (2021) (0)
Localized active-space self-consistent field method: a size-extensive, linear-scaling MC-SCF approach for strongly-correlated materials (2019) (0)
CCDC 1482960: Experimental Crystal Structure Determination (2016) (0)
Localized active space self-consistent field treatment of Cu2O22+: Accuracy and affordability (2020) (0)
Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models (2007) (0)
On the nature of the metal-metal multiple bond (2006) (0)
Multiconfigurational theoretical study of the octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): revisiting the correlation between the M-M bond length and the delta --> delta* transition energy. (2005) (0)
Development of novel force fields for modeling CO2 capture in metal-organic frameworks (2011) (0)
Tuning Zr-6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion (2017) (0)
Actinide 2-metallabiphenylenes that satisfy Hückel’s rule (2020) (0)
Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings (2018) (0)
CCDC 1482959: Experimental Crystal Structure Determination (2016) (0)
CO 2 induced phase transitions in diamine-appended metal – organic frameworks † (2015) (0)
Pushing MOM to the right: a cryptand-encapsulated Co–O–Co unit (2015) (0)
Six Months as Editor-in-Chief of JCTC: A Reflection. (2022) (0)
CCDC 1482962: Experimental Crystal Structure Determination (2016) (0)
Machine-Learned Energy Functionals for Strongly Correlated Systems (2021) (0)
Ab initio DFT study of the ZE isomerization pathways of N-benzylideneaniline GAENKO (2017) (0)
The UV-Vis Spectra of 2-(Salicyloyl)Pyrrole and Its O-Methyl Derivative: A CASPT2 Study (2004) (0)
Correction: CO2 induced phase transitions in diamine-appended metal–organic frameworks (2019) (0)
Structural and Spectroscopic Characterization of Reaction In- termediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst (2016) (0)
Sonoluminescence: chaud dedans! (2005) (0)
Erratum: Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer (J. Chem. Theory Comput. (2015) 11(8) (3643-3649) DOI:10.1021/acs.jctc.5b00456) (2016) (0)
Scandium cycloheptanitride, ScN(7): a predicted high-energy molecule containing an [eta(7)-N(7)](3-) ligand. (2001) (0)
Hydration of UO 22 + and PuO 22 + SPENCER (2017) (0)
Density Matrix Embedding Theory for Strongly Correlated Solids (2019) (0)
Chemical reaction dynamics MINNESOTA-TWIN CITIES (2009) (0)
Light‐Driven Hydrodefluorination of Electron‐Rich Aryl Fluorides by an Anionic Rhodium‐Gallium Photoredox Catalyst (2022) (0)
ffi cient method to study large , strongly correlated , conjugated systems † (2017) (0)
On the dissociation of N into 3 N molecules (2000) (0)
p -Type Doping of Pyrite FeS 2 (2020) (0)
Multiple bonds in diactinide compounds (2006) (0)
Study of the MAu6 (M: Cr, Mo, W) Molecular Species: A Transition from Halogenlike to Hydrogenlike Chemical Behavior for Gold. (2004) (0)
Multiconfiguration pair-density functional theory and its application to the Diels-Alder reaction (2020) (0)
Electron Correlation for the Whole Periodic Table A Theoretical Chemistry Symposium in Honour of Björn Roos (2006) (0)
Multiconfigurational Quantum Chemical Methods for Molecular Systems Containing Actinides (2007) (0)
Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. (2016) (0)
Modeling metal-metal multiple bonds with multireference quantum chemical methods (2014) (0)
Cover Picture: The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations (Chem. Eur. J. 30/2013) (2013) (0)
New methods for strong correlation and the challenging case of the Cr dimer (2014) (0)
Microwave Spectra of Benzotriazole and Pyrimidinotriazole. (1993) (0)
Hydration of UO (1999) (0)
Retraction of "Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit". (2020) (0)
The role of cations in uranyl nanocluster association: a molecular dynamics study. (2020) (0)
Hydrocarbon oxidation reactivity in iron metal-organic frameworks (2015) (0)
Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4]G.S.G. thanks the U.S. National Science Foundation (CHE 07-50422) and the PG Research Foundation for support of this work. We thank Scott[emsp14]R. Wilson and Teresa Prussak-Wieckowska for collecti (2010) (0)
Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study. (2021) (0)
Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol (2018) (0)
Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions (2016) (0)
Catalytic Activity of Porphyrin-Supported Iron Oxide Clusters for Methane Oxidation (2017) (0)
Multiple Bonds in Novel Uranium-Transition Metal Complexes (2019) (0)
Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks (2015) (0)
Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions". (2015) (0)
Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-" [J. Chem. Phys. 148, 124305 (2018)]. (2018) (0)
Machine-Learned Functionals for Strongly Correlated Systems (2021) (0)
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer MATXAIN (2019) (0)
Synthesis of TiO 2-stabilized Single-site Oxozirconium Clusters through Nanocasting in NU-1000 (2016) (0)
Cesium and barium as honorary d elements : CsN 7 Ba as an example GAGLIARDI , (0)
Tuning Zr 6 MOF Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts (2017) (0)
Dissociation reaction of N 8 azapentalene to 4 N 2 : A theoretical study (2017) (0)
Nanoporous Materials Genome Center All-Hands Meeting (2014) (0)
MOFs modeling and theory: general discussion. (2017) (0)
Differentiating between trivalent lanthanide and actinide borates (2013) (0)
Corrigendum: On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds (2011) (0)

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