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List of works by Laura Gagliardi

7

A Bimetallic Nickel-Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride.

scientific article published on 12 September 2017

A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6

scientific article published on 27 May 2007

A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond

scientific article published on 08 December 2011

A Decade of Dinuclear Technetium Complexes with Multiple Metal-Metal Bonds

article by Frederic Poineau et al published 24 June 2014 in European Journal of Inorganic Chemistry

A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

scientific article published on 04 March 2019

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

scientific article published on 16 November 2020

A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition

article

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]:trans-Bent versus Linear Geometry

scientific article (publication date: 2 June 2006)

A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water

scientific article published on 25 October 2007

A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation

scientific article published on 16 April 2021

A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species

scholarly article by Laura Gagliardi et al published November 1998 in Journal of the American Chemical Society

A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure

scientific article published on 09 May 2013

A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds

scientific article published on 27 March 2014

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

scientific article published on 14 March 2019

A theoretical study of AmOnand CmOn(n = 1, 2)

scientific article published on 11 December 2007

A theoretical study of plutonium diketone complexes for solvent extraction

scholarly article by Laura Gagliardi et al published January 2000 in Chemical Physics

A theoretical study of the 21Ag← 11Agtwo-photon transition and its vibronic band intrans-stilbene

A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms

scientific article published in April 2005

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

scientific article published on 03 November 2008

A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization

scientific article published on 8 December 2003

A theoretical study of the nitrogen clusters formed from the ions N3−, N5+, and N5−

article published in 2001

A theoretical study of the structure of tricarbonatodioxouranate

A very short uranium–uranium bond: The predicted metastable U22+

scientific article published on 13 May 2005

AMOEBA force field parameterization of the azabenzenes

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)

article by Emmanuel Haldoupis et al published 6 July 2015 in Journal of Physical Chemistry C

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).

scientific article published on 19 June 2013

Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline

Ab initio carbon capture in open-site metal-organic frameworks

scientific article published on 19 August 2012

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

Actinide 2-metallabiphenylenes that satisfy Hückel's rule

scientific article published on 26 February 2020

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

article

Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

scientific article published on 17 November 2021

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

scientific article

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

scientific article published on 26 April 2020

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactions

scientific article published in January 2009

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

scientific article

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

scholarly article by Marcin Brynda et al published March 2009 in Chemical Physics Letters

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

scientific article

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

scientific article published on 01 July 2020

Are Zr6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

scientific article published on 01 August 2014

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

scientific article published on 11 January 2012

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

scientific article published on 5 February 2019

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

scientific article published on 01 April 2009

Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

article

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT.

scientific article published on 27 February 2018

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

scientific article published on 12 March 2020

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

scholarly article published 20 December 2019

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

scientific article published on 30 August 2018

Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation

scientific article published on 01 July 2015

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

scientific article published on 04 February 2019

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H2)ySpecies (M = La−Gd;x= 1−4;y= 0−6)

scientific article published on 01 March 2009

Bioinspired Nickel Complexes Supported by an Iron Metalloligand

scientific article published on 20 September 2020

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

scientific article published on 01 December 2008

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.

scientific article published on 11 July 2017

Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization, and Reactivity Studies

article

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

scientific article published on 31 October 2019

Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods

scientific article published on December 2013

Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

scientific article published on 02 August 2021

Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

scientific article published on 13 March 2018

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

scientific article published on 10 August 2015

Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes

scholarly article by Takashi Ono et al published 26 August 2013 in ChemCatChem

Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

scholarly article by Nora Planas et al published 2011 in Physical Chemistry Chemical Physics

Catalysis in MOFs: general discussion

scientific article

Catalytic silylation of dinitrogen with a dicobalt complex

scientific article

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers.

scientific article

Cerium Metal–Organic Framework for Photocatalysis

scientific article published on 13 June 2018

Cesium and barium as honorary d elements: CsN 7 Ba as an example

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

scientific article published on 27 March 2016

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption

scientific article published on 13 March 2019

Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

scientific article published on 22 December 2017

Combined triple and double bonds to uranium: the N≡U=N-H uranimine nitride molecule prepared in solid argon

scientific article

Combining Wave Function Methods with Density Functional Theory for Excited States

scientific article published on 25 July 2018

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].

scientific article published in January 2016

Complete active-space configuration interaction with optimized orbitals: Application to Li2

article by Stefano Evangelisti et al published 5 August 1995 in International Journal of Quantum Chemistry

Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis

scientific article published on 21 December 2017

Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands

scientific article published on 30 January 2012

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

scientific article published on 25 July 2017

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

scientific article published on 15 March 2018

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

scholarly article by Jingyun Ye et al published April 2018 in Journal of Catalysis

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

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

scholarly article by Varinia Bernales et al published 7 October 2016 in Journal of Physical Chemistry C

Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes

scientific article published on 11 January 2017

Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

scientific article

Coordination of the neptunyl ion with carbonate ions and water: a theoretical study

scientific article published in March 2002

Copper(I)-alpha-ketocarboxylate complexes: characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes

scientific article published on 25 October 2007

Correction to "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes".

scientific article

Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions".

scientific article published on 7 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory

scientific article published on 21 December 2015

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

scientific article published on 4 December 2015

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-).

scientific article published on 15 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

scientific article published on 17 December 2015

Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization”

scholarly article by Varinia Bernales et al published 10 May 2017 in Journal of Physical Chemistry C

Correction to “Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts”

scholarly article by Mohammad R. Momeni et al published 13 February 2018 in ACS Catalysis

Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”

article

Correction: CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article published on 02 September 2019

Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals

scientific article published on 20 July 2016

Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu

scientific article published on 05 May 2020

Corrigendum: On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

scholarly article published in Chemistry—A European Journal

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).

scientific article published on 8 May 2009

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

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

scientific article published on 17 February 2020

DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: how theory can help when X-ray analysis is inadequate

scientific article

Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000.

scientific article published on 15 October 2014

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

scientific article published on 26 November 2018

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

scientific article published on 30 December 2013

Diabatization based on the dipole and quadrupole: The DQ method

scientific article published on 01 September 2014

Differentiating between Trivalent Lanthanides and Actinides

scientific article published on 14 June 2012

Dinitrogen Activation at Iron and Cobalt Metallalumatranes

scholarly article by P. Alex Rudd et al published 4 July 2013 in European Journal of Inorganic Chemistry

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

scientific article published on 18 November 2021

Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence

article

Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks

scientific article published on 24 January 2020

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

scientific article published in January 2017

Electronic Structure of Oxidized Complexes Derived fromcis-[RuII(bpy)2(H2O)2]2+and Its Photoisomerization Mechanism

Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation.

scientific article published on 8 September 2017

Electronic, magnetic and photophysical properties of MOFs and COFs: general discussion

scientific article

Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions

scientific article

Elucidation of Tetraboric Acid with a New Borate Fundamental Building Block in a Chiral Uranyl Fluoroborate

scientific article published on 22 October 2012

Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures

article

Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes

scientific article published on 08 April 2019

Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)]

scholarly article published in Journal of Chemical Physics

Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]

scholarly article by Jon M Matxain et al published 7 April 2010 in Journal of Chemical Physics

Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species

scientific article published on 21 April 2020

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

scientific article published on 06 April 2022

Excitation spectra of retinal by multiconfiguration pair-density functional theory

Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate

scientific article published on 02 August 2012

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes

article

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

article by Laura Vigara et al published 2012 in Chemical Science

Experimental and quantum mechanical characterization of an oxygen-bridged plutonium(IV) dimer

scientific article published on 16 March 2020

Exploring the Actinide−Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

scientific article published on 01 December 2006

Extended separated-pair approximation for transition metal potential energy curves

scientific article published on 01 March 2020

First emission studies of Tc2X82− systems (X = Cl, Br)

scientific article published on 01 November 2010

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

scientific article

Formal Nickelate(-I) Complexes Supported by Group 13 Ions

scientific article published on 28 May 2018

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

article

Full configuration interaction calculations on Be2

Full configuration interaction study of the ground state of closed-shell cyclicPPP polyenes

article published in 1994

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

scientific article published on 19 January 2017

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

scientific article

Harnessing redox activity for the formation of uranium tris(imido) compounds

scientific article published on 27 July 2014

Helicate extension as a route to molecular wires

scientific article published in January 2008

Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel

scientific article published on 4 December 2015

Hopping Transport and Rectifying Behavior in Long Donor–Acceptor Molecular Wires

How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12Species

scientific article published on 01 November 2004

How accurate are electronic structure methods for actinoid chemistry?

article

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

scientific article published on 8 November 2005

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

article

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

scientific article published on 18 February 2014

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides

scientific article published on 09 September 2019

In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework

scientific article published on 23 July 2019

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

scientific article published on 10 November 2015

Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt–Copper Complexes

scientific article published on 09 November 2015

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Nickel Atoms with Halomethanes

scholarly article by Han-Gook Cho et al published 12 October 2009 in Organometallics

Infrared Spectra of Small Insertion and Methylidene Complexes in Reactions of Laser-Ablated Palladium Atoms with Halomethanes

Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen

scientific article

Infrared spectra and electronic structure calculations for the NUN(NN)1-5 and NU(NN)1-6 complexes in solid argon

scientific article

Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2.

scientific article

Infrared spectra of ThH2, ThH4, and the hydride bridging ThH4(H2)x (x = 1-4) complexes in solid neon and hydrogen

scientific article

Infrared spectra of the WH4(H2)4 complex in solid hydrogen

scientific article

Infrared spectroscopy of extreme coordination: the carbonyls of U(+) and UO(2)(+).

scientific article

Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support

scholarly article by Anthony B. Thompson et al published 2 September 2016 in Chemistry of Materials

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods

scientific article published on 07 December 2020

Introduction: Carbon Capture and Separation

scientific article published in July 2017

Introduction: Computational Design of Catalysts from Molecules to Materials

scientific article published on 01 June 2019

Investigation of the electronic ground states for a reduced pyridine(diimine) uranium series: evidence for a ligand tetraanion stabilized by a uranium dimer.

scientific article published in April 2015

Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

scientific article published on 01 May 2010

Is Fullerene C60Large Enough to Host a Multiply Bonded Dimetal?

scientific article published on 14 May 2008

Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition

scientific article published on 17 November 2020

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

scientific article published on 13 March 2008

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

scientific article published in 2022

Lead-free double perovskites Cs2InCuCl6 and (CH3NH3)2InCuCl6: electronic, optical, and electrical properties

scientific article published on 31 May 2019

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires

scientific article published on 17 November 2015

Local properties of quantum chemical systems: the LoProp approach

scientific article

Localized Active Space Pair-Density Functional Theory

scientific article published on 26 April 2021

Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short FeFe Multiple Bond

scientific article published on 09 July 2012

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry

MC-PDFT can calculate singlet-triplet splittings of organic diradicals

scientific article published in February 2018

MOF

2016 scholarly article

MOFs modeling and theory: general discussion

scientific article

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

scholarly article by Andrew S. Rosen et al published May 2021 in Matter

Magnetic Coupling in a Tris-hydroxo-bridged Chromium Dimer Occurs Through Ligand Mediated Superexchange in Conjunction with Through- Space Coupling

scientific article published on 02 September 2020

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).

scientific article

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).

scientific article

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

article

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

scientific article

Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes

scientific article

Metal–Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron

scientific article published on 02 December 2011

Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

Metal−Polyhydride Molecules Are Compact Inside a Fullerene Cage

scientific article published on 01 November 2005

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework.

scientific article published on 14 June 2017

Microwave Spectra of Benzotriazole and Pyrimidinotriazole

Mixed-valent dicobalt and iron-cobalt complexes with high-spin configurations and short metal-metal bonds

scientific article published on 31 July 2013

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

scientific article published on 16 August 2017

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization.

scientific article published on 24 May 2017

Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods

article published in 2014

Molecular integrals by numerical quadrature. I. Radial integration

Multi-configurational quantum chemical studies of the Tc2X8n− (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3−)

scientific article published on 19 January 2012

Multi-state pair-density functional theory

scientific article published on 17 September 2020

Multiconfiguration Density-Coherence Functional Theory

scientific article published on 05 April 2021

Multiconfiguration Pair-Density Functional Theory

scientific article published in September 2014

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

scientific article published in 2022

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

scientific article published in November 2017

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

article

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

scientific article published on 23 July 2015

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

scientific article published on 24 April 2017

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

scientific article published on 07 October 2015

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

scientific article

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

scientific article published on 04 April 2019

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).

scientific article published on 6 August 2015

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

scientific article published on 21 December 2016

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.

scientific article

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

scientific article published in March 2018

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics

scientific article published on January 2015

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

scientific article published on 8 December 2010

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

scientific article published on 04 February 2019

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

scientific article published on 01 November 2005

Multiconfigurational quantum chemical methods for molecular systems containing actinides

scientific article published on 18 January 2007

Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems

scientific article published on 18 June 2019

Multiple Bonds in Novel Uranium-Transition Metal Complexes

scholarly article published 6 June 2019

Multiple Bonds in Uranium-Transition Metal Complexes

scientific article published on 22 July 2019

Multiple Metal-Metal Bonds in Iron-Chromium Complexes

scientific article published on 11 March 2013

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

scientific article published on 20 June 2018

NWChem: Past, present, and future

scientific article published on 01 May 2020

Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

scientific article published on 31 July 2019

Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal-organic framework

scientific article published on 18 June 2020

Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca2[NpO2(O2)3]·9H2O

scientific article published on 26 August 2019

New directions in gas sorption and separation with MOFs: general discussion

scientific article

New group 2 chemistry: a multiple barium-nitrogen bond in the CsNBa molecule

scholarly article by Laura Gagliardi et al published 24 July 2002 in Journal of the American Chemical Society

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

scientific article published on 01 November 2010

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

scientific article published on 14 January 2022

On the Electronic Structure of the UO2Molecule

On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds

scientific article published in June 2010

On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1.

scientific article published in March 2004

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt ⬇️

scientific article published on 01 January 2003

On the resolution of identity Coulomb energy approximation in density functional theory

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking

scientific article published on 27 June 2017

On-Top Ratio for Atoms and Molecules

scientific article published on 12 September 2019

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

OpenMolcas: From Source Code to Insight

article published in 2019

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

scientific article published on 27 June 2017

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites

scientific article published on 18 May 2014

Oxidative Stretching of Metal–Metal Bonds to Their Limits

scientific article published on 21 April 2014

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

scientific article published on 30 May 2018

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

scientific article published on 26 December 2019

Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium

scientific article published on 05 June 2012

Physical Chemistry at the University of Geneva

scientific article published in December 2009

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene

Predicted Group 4 Tetra-azides M(N3)4(M = Ti−Hf, Th): The First Examples of Linear M−NNN Coordination

scientific article published on 01 May 2003

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.

scientific article published on 21 December 2016

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems

scientific article published in June 2014

Prediction of new inorganic molecules with quantum chemical methods

Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory.

scientific article published in July 2014

Preferential Location of Germanium in the UTL and IPC-2a Zeolites

scholarly article by Samuel O. Odoh et al published 11 November 2014 in Journal of Physical Chemistry C

Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-" [J. Chem. Phys. 148, 124305 (2018)]

scientific article published on 01 April 2018

Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit

scientific article published on 11 November 2015

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

scientific article published in November 2017

Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping

scientific article

Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure During Guest Binding

scientific article published on 28 October 2014

Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable1Ag Ground State

scientific article published on 01 September 2006

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

scientific article published on 13 February 2015

Quantum Chemical Characterization of Low-Energy States of Calicene in the Gas Phase and in Solution

article published in 2007

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

scientific article published on 27 January 2017

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

scientific article published in March 2019

Quantum Chemical Characterization of Water Oxidation Catalysts

Quantum Chemical Characterization of the Bonding ofN-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

scientific article published on 01 May 2008

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

scientific article

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

article by Mehmed Z. Ertem et al published 2012 in Chemical Science

Quantum chemistry predicts multiply bonded diuranium compounds to be stable

scientific article published on 01 January 2006

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

article

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Reaching the Maximum Multiplicity of the Covalent Chemical Bond

article by Björn O. Roos et al published 19 February 2007 in Angewandte Chemie

Reaching the maximum multiplicity of the covalent chemical bond

scientific article

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States

scientific article

Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24.

scientific article

Retraction of "Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit"

scientific article published on 25 March 2020

Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

scientific article published on 18 July 2014

Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

scientific article published on 6 November 2013

Scandium cycloheptanitride, ScN(7): a predicted high-energy molecule containing an [eta(7)-N(7)](3-) ligand

scholarly article by Laura Gagliardi et al published 3 October 2001 in Journal of the American Chemical Society

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

scientific article

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

scientific article published on 14 October 2009

Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

scientific article published on 16 May 2016

Self-Interaction Error in Density Functional Theory: An Appraisal

scientific article published on 24 April 2018

Self-sorting chiral subcomponent rearrangement during crystallization

scientific article

Separated-pair approximation and separated-pair pair-density functional theory† †Electronic supplementary information (ESI) available: Optimized structures of all molecules. Details of the active spaces used in CASSCF and SP computations. See DOI: 1

scientific article published on 16 December 2015

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

scholarly article by Jingyun Ye et al published October 2017 in Journal of Catalysis

Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework

scientific article published on 14 December 2015

Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc).

scientific article published on 30 July 2013

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

scientific article published on 2 February 2016

Six Months as Editor-in-Chief of <i>JCTC</i>: A Reflection

scientific article published on 19 July 2022

Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

scientific article published on 22 July 2019

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

scientific article published on 04 September 2019

Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2.

scientific article published on 5 July 2013

Standard Practices of Reticular Chemistry

scientific article published on 08 July 2020

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

scientific article published on 19 February 2019

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

scientific article published on 17 June 2019

State-interaction pair-density functional theory

scientific article published on 01 July 2018

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals)

scientific article published on 24 August 2012

Strong correlation treated via effective hamiltonians and perturbation theory

scientific article published on January 2011

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

scientific article published on 13 December 2018

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.

scientific article published on 2 May 2016

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst.

scientific article published on 16 November 2016

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

scientific article published in July 2010

Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7.

scientific article

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands

scientific article published on 8 March 2016

Structure and dynamics of Zr6O8 metal-organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction.

scientific article published on 20 February 2018

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework

scientific article published on 31 October 2019

Study of the MAu6(M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold

Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides

scientific article published on 04 February 2019

Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions

scientific article published on 30 January 2013

Synthesis and Properties of a Fifteen-Coordinate Complex: The Thorium Aminodiboranate [Th(H3BNMe2BH3)4]

scientific article published on 01 April 2010

Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel

Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters

scientific article published on 05 July 2012

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

scientific article published on 5 June 2015

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.

scientific article

Systematic truncation of the virtual space in multiconfigurational perturbation theory

scientific article published on 01 July 2009

Systematic variation of metal-metal bond order in metal-chromium complexes

scientific article

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

article published in 2015

The Characterisation of Molecular Alkali-Metal Azides

scientific article published on 01 April 2006

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications.

scientific article

The Electronic Spectrum of Re2Cl82-: A Theoretical Study

scientific article published on 01 March 2003

The Electronic Spectrum of the UO2Molecule

scientific article published on 01 January 2005

The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations

scientific article published on 02 July 2013

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

article

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments

scientific article published on 21 January 2020

The Ru-Hbpp water oxidation catalyst.

scientific article

The Variational Localized Active Space Self-Consistent Field Method

scientific article published on 03 June 2020

The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands

scientific article

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

scholarly article by Xavier Sala et al published 6 September 2010 in Angewandte Chemie International Edition

The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

The coordination of uranyl in water: a combined quantum chemical and molecular simulation study

scientific article

The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study

The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study

scientific article published in June 2004

The generalized active space concept in multiconfigurational self-consistent field methods

scientific article published on 01 July 2011

The ground state and electronic spectrum of CUO: a mystery ⬇️

scientific article published on 01 January 2003

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

article by Per Åke Malmqvist et al published 28 May 2008 in Journal of Chemical Physics

The role of cations in uranyl nanocluster association: a molecular dynamics study

scientific article published on 01 January 2020

The study of actinide chemistry with multiconfigurational quantum chemical methods

article published in 2011

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models

article

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

scientific article published on 03 July 2018

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

article

Theoretical Search for Very Short Metal–Actinide Bonds: NUIr and Isoelectronic Systems

scientific article published on 01 March 2004

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2

scientific article published on 01 August 2008

Theoretical Study of the Lowest1BUStates oftrans-Stilbene

Theoretical prediction of linear free energy relationships using proton nucleomers

Thermal Stabilization of Metal-Organic Framework-Derived Single-Site Catalytic Clusters through Nanocasting

scientific article published on 5 February 2016

Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in FeO-Based MIL-Type Metal-Organic Frameworks: A Density Functional Theory Study

Thorium and uranium carbide cluster cations in the gas phase: similarities and differences between thorium and uranium

scientific article

Torsional potential energy surfaces and vibrational levels in trans Stilbene

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

scientific article published on 03 February 2020

Transition states of spin-forbidden reactions

scientific article published on 22 January 2018

Tuning Catalytic Sites on Zr6O8 Metal-Organic Framework Nodes via Ligand and Defect Chemistry Probed with tert-Butyl Alcohol Dehydration to Isobutylene

scientific article published on 05 April 2020

Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

article

Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

scientific article published on 6 February 2019

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000.

scientific article published on 28 October 2016

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium

scientific article published on 14 June 2017

U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation

scientific article

UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity

scientific article published on 04 December 2014

Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations ⬇️

scientific article published on October 20, 2010

Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution

scientific article published on 01 November 2009

Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework

scientific article

Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

scientific article published on 23 May 2012

Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study

scientific article published in 2021

Unusual structure, bonding and properties in a californium borate

scientific article published on 23 March 2014

Uranium Oxo and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase

scholarly article by Allen M. Ricks et al published 24 June 2011 in Journal of Physical Chemistry Letters

Uranium and thorium hydride complexes as multielectron reductants: a combined neutron diffraction and quantum chemical study

scientific article published on 24 February 2012

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings.

scientific article

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer

scientific article published on 11 January 2017

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications

article

Using nature's blueprint to expand catalysis with Earth-abundant metals

scientific article

Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry

scientific article published on 08 October 2020

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

scientific article published on 21 December 2018

Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study

Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory

scientific article published on 4 February 2019

Well-Defined Rh-Ga Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semi-Hydrogenation to E-Alkenes

article

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

article by Stefan M Huber et al published 10 November 2009 in Journal of Chemical Theory and Computation

What Is the Preferred Conformation of Phosphatidylserine-Copper(II) Complexes? A Combined Theoretical and Experimental Investigation

scientific article

When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu4Tetrahedral Species, (M = Ti, Zr, Hf, Th)

scientific article published on 01 June 2003

X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core

scientific article

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

scientific article published on 23 March 2022

η5-N5-−Metal−η7-N73-: A New Class of Compounds

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