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Hydrated Alkali-Metal Cations: Infrared Spectroscopy and ab Initio Calculations of M + (H 2 O) x =2−5 Ar cluster ions for M = Li, Na, K, and Cs
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Tuned Range-Separated Hybrids in Density Functional Theory
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Adiabatic Connection for Kinetics
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Accelerating Ab Initio Path Integral Simulations via Imaginary Multiple-Timestepping
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The missing term in effective pair potentials
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Ion–Radical Pair Separation in Larger Oxidized Water Clusters, (H 2 O) + n =6–21
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Use of chlorophyll fluorescence in metal-stress research: a case study with the green microalga Scenedesmus
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Electrocatalytic Water Oxidation with a Copper(II) Polypeptide Complex
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Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
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A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
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Prying Apart a Water Molecule with Anionic H-Bonding: A Comparative Spectroscopic Study of the X - ·H 2 O (X = OH, O, F, Cl, and Br) Binary Complexes in the 600−3800 cm -1 Region
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Electronic Structure of the Water Dimer Cation
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Cryogenic Ion Chemistry and Spectroscopy
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IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II
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Probing the Partial Activation of Water by Open-Shell Interactions, Cl(H 2 O) 1–4
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September 2019 |
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A b i n i t i o potential curve for Be 2 ( 1 Σ g + ) from the interacting correlated fragments method
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March 1980 |
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Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions
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Growth, photosynthetic and respiratory responses to sub-lethal copper concentrations in Scenedesmus incrassatulus (Chlorophyceae)
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May 2007 |
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Revisiting Li + (H 2 O) 3–4 Ar 1 Clusters: Evidence of High-Energy Conformers from Infrared Spectra
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May 2011 |
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Stepwise Activation of Water by Open-Shell Interactions, Cl(H 2 O) n =4–8,17
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April 2020 |
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Signatures of Size-Dependent Structural Patterns in Hydrated Copper(I) Clusters, Cu + (H 2 O) n =1–10
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December 2016 |
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Copper(II) Catalysis of Water Oxidation
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November 2012 |
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Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
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Hydrated Copper Ion Chemistry: Guided Ion Beam and Computational Investigation of Cu2+(H2O)n (n = 7–10) Complexes
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A Selective Turn-On Fluorescent Sensor for Imaging Copper in Living Cells
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The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
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A Biomimetic Copper Water Oxidation Catalyst with Low Overpotential
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On the Simulation of Quantum Systems: Path Integral Methods
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Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
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Insights into Gas-Phase Structural Conformers of Hydrated Rubidium and Cesium Cations, M + (H 2 O) n Ar (M = Rb, Cs; n = 3–5), Using Infrared Photodissociation Spectroscopy
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Attaching molecular hydrogen to metal cations: perspectives from gas-phase infrared spectroscopy
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A soluble copper–bipyridine water-oxidation electrocatalyst
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Structural elucidation of hydrated CuOH + complexes using IR action spectroscopy and theoretical modeling
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February 2015 |
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Effects of Copper on Root Growth, Cell Division, and Nucleolus of Zea Mays
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Structural Progression in Clusters of Ionized Water, (H 2 O) n =1–5 +
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The Grotthuss mechanism
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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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Et tu, Grotthuss! and other unfinished stories
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Structural, Thermodynamic, and Spectroscopic Evolution in the Hydration of Copper(II) Ions, Cu2+(H2O)2−8
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August 2023 |
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Artificial Photosynthesis: Solar Splitting of Water to Hydrogen and Oxygen
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Electronic Structure and Vibrational Signatures of the Delocalized Radical in Hydrated Clusters of Copper(“II”) Hydroxide CuOH+(H2O)0–2
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April 2021 |
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Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
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March 2007 |
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The Solution Structure of [Cu(aq)] 2+ and Its Implications for Rack-Induced Bonding in Blue Copper Protein Active Sites
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March 2005 |
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Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water
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Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
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Quantum molecular motion in the mixed ion-radical complex, [(H2O)(H2S)]+
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Path integrals in the theory of condensed helium
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Self-Interaction Error in Density Functional Theory: An Appraisal
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Essentiality of copper in humans
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A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics
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Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
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General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
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Neurodegenerative diseases and oxidative stress
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Equations-of-Motion Method and the Extended Shell Model
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Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
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Copper toxicity, oxidative stress, and antioxidant nutrients
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Inner-Sphere Heterogeneous Electrode Reactions. Electrocatalysis and Photocatalysis: The Challenge
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June 2010 |
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Microhydration of Contact Ion Pairs in M 2+ OH – (H 2 O) n =1–5 (M = Mg, Ca) Clusters: Spectral Manifestations of a Mobile Proton Defect in the First Hydration Shell
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June 2014 |
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Copper as a Robust and Transparent Electrocatalyst for Water Oxidation
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Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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VMD: Visual molecular dynamics
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Non-covalent interactions between metal cations and molecular hydrogen: spectroscopic studies of M + –H 2 complexes
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Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
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Efficient stochastic thermostatting of path integral molecular dynamics
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Water oxidation by a copper( ii ) complex: new findings, questions, challenges and a new hypothesis
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Hydration of Gaseous Copper Dications Probed by IR Action Spectroscopy
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How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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Electrocatalytic Water Oxidation by a Homogeneous Copper Catalyst Disfavors Single-Site Mechanisms
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Copper: An essential metal in biology
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Vibrational Spectroscopy of Small Hydrated CuOH + Clusters
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Guided Ion Beam Studies of the Collision-Induced Dissociation of CuOH + (H 2 O) n ( n = 1–4): Comprehensive Thermodynamic Data for Copper Ion Hydration
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Vibrational Characterization of Simple Peptides Using Cryogenic Infrared Photodissociation of H 2 -Tagged, Mass-Selected Ions
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Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
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Self-interaction correction to density-functional approximations for many-electron systems
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The Monte Carlo Method
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Coordination structure and charge transfer in microsolvated transition metal hydroxide clusters [MOH] + (H 2 O) 1–4
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Metal-regulated transcription in eukaryotes
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An examination of a b i n i t i o results for the helium potential energy curve
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Ab initio path integral study of isotope effect of hydronium ion
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Infrared Predissociation Vibrational Spectroscopy of Li + (H 2 O) 3–4 Ar 0,1 Reanalyzed Using Density Functional Theory Molecular Dynamics
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