List of works by Christopher Cramer

2-Formylbenzonitrile

298 K enthalpies of formation of monofluorinated alkanes: theoretical predictions for methyl, ethyl, isopropyl andtert-butyl fluoride

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory

article

A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst.

scientific article published on 4 October 2015

A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation

article

A QM/MM analysis of the conformations of crystalline sucrose moieties

article

A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs.

scientific article published in November 2005

A Short Yet Very Weak Dative Bond: Structure, Bonding, and Energetic Properties of N2−BH3

A carbon-free sandwich complex [(P5)2Ti]2-

scientific article (publication date: February 2002)

A porous, electrically conductive hexa-zirconium(iv) metal–organic framework† †Electronic supplementary information (ESI) available: Specifics on materials used, synthesis of the MOFs, fabrication of pressed pellets for conductivity measurements, de

scientific article

A self-improved water-oxidation catalyst: is one site really enough?

scientific article published on 20 November 2013

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 thermal decarbonylation of penam beta-lactams

scientific article

A universal approach to solvation modeling.

scientific article published in June 2008

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution ⬇️

scientific article published on December 1, 1992

AMOEBA force field parameterization of the azabenzenes

Ab Initio Characterization of the Isomerism between the μ-η2:η2-Peroxo- and Bis(μ-oxo)dicopper Cores

article

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

scientific article published on 19 June 2013

Ab initio molecular orbital and density functional studies on the solvolysis of sarin and O,S-dimethyl methylphosphonothiolate, a VX-like compound

scientific article published in October 2005

Accurate Ionization Energies for Mononuclear Copper Complexes Remain A Challenge for Density Functional Theory.

scientific article published on 16 December 2017

Active Site Models for the CuA Site of Peptidylglycine α-Hydroxylating Monooxygenase and Dopamine β-Monooxygenase

article

Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants

scientific article published on February 2006

Adiabatic connection method for X??+?RX nucleophilic substitution reactions (X?=?F, Cl)

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Aggregation of Alkyllithiums in Tetrahydrofuran

An AB initio study of the [1,2] proton transfer from phosphine oxide to phosphinic acid

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

scientific article

An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface

An anionic, tetragonal copper(II) superoxide complex

scientific article published on 26 October 2010

Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree–Fock theory, and density functional theory

article

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

article published in 2006

Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization

scientific article published on 19 March 2019

Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)−Alkylperoxo Complex

scientific article published in 2007

Aryl- and alkylnitrenium ions: singlet-triplet gaps via AB initio and semi-empirical methods

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.

scientific article published on 9 May 2017

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

article

Atomic layer deposition of Cu(i) oxide films using Cu(ii) bis(dimethylamino-2-propoxide) and water.

scientific article

Atomic layer deposition of zinc oxide: Understanding the reactions of ozone with diethylzinc

Atomistic Approach toward Selective Photocatalytic Oxidation of a Mustard-Gas Simulant: A Case Study with Heavy-Chalcogen-Containing PCN-57 Analogues.

scientific article published on 31 May 2017

B-N distance potential of CH3CN-BF3 revisited: resolving the experiment-theory structure discrepancy and modeling the effects of low-dielectric environments.

scientific article published on 25 January 2007

Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies

scientific article published on 09 July 2007

Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta pi donors.

scientific article published on 26 July 2007

Bergman, Aza-Bergman, and Protonated Aza-Bergman Cyclizations and Intermediate 2,5-Arynes: Chemistry and Challenges to Computation

scientific article published in 1998

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

Biological chemistry of organotin compounds: Interactions and dealkylation by dithiols

article published in 2006

Biradical and Zwitterionic Cyclizations of Oxy-Substituted Enyne-Allenes

scientific article published on 01 June 2001

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

Calcium vapor adsorption on the metal-organic framework NU-1000: structure and energetics

article

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

scientific article published in August 2013

Calculation of the electronic structures and spectra of several organic and inorganic radicals containing aluminum

article

Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1 Cu–O2adduct supported by a β-diketiminate ligand?

article

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

Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores

scientific article published on 11 November 2019

Characterization of Co-C bonding in dichlorovinylcobaloxime complexes

scientific article published on 8 February 2007

Characterization of a 1:1 Cu−O2Adduct Supported by an Anilido Imine Ligand

article

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand.

scientific article

Characterization of the structure and reactivity of monocopper-oxygen complexes supported by β-diketiminate and anilido-imine ligands

article

Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange

article

Charge Model 4 and Intramolecular Charge Polarization

article

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

article

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

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

article

Class IV charge models: A new semiempirical approach in quantum chemistry

article

Combining Wave Function Methods with Density Functional Theory for Excited States

scientific article published on 25 July 2018

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States.

scientific article published on 5 February 2015

Comparison of various density functional methods for distinguishing stereoisomers based on computed1H or13C NMR chemical shifts using diastereomeric penam β-lactams as a test set

Competitive oxygen-18 kinetic isotope effects expose O–O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes

article

Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis

scientific article published on 21 December 2017

Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential

article by Pablo Jaque et al published April 2007 in Journal of Physical Chemistry C

Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

scientific article published on 31 December 2018

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 Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

scientific article published on 12 February 2019

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

article by Paul Winget et al published 2000 in Physical Chemistry Chemical Physics

Computational electrochemistry: prediction of liquid-phase reduction potentials.

scientific article

Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene

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 studies of open-shell phosphorus oxyacids. Cheletropic reaction of PO2 with H2

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

Conformational analysis of cellobiose by electronic structure theories

article

Consistent van der Waals radii for the whole main group

scientific article

Constructing and evaluating energy surfaces of crystalline disaccharides.

scientific article published in April 2000

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

scholarly article by Aleksandr V. Marenich et al published 19 November 2012 in Angewandte Chemie International Edition

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

Copper-catalysed benzylic C-H coupling with alcohols via radical relay enabled by redox buffering

scientific article published on 24 February 2020

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

scientific article published on 18 November 2020

Correction to "A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst".

scientific article published on 29 February 2016

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 Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand.

scientific article

Correction to Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes

scientific article

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: Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions

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

Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer

scientific article published in August 2014

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

DNA Base Trimers: Empirical and Quantum Chemical Ab Initio Calculations versus Experiment in Vacuo

scientific article published on 01 January 2007

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

scientific article published on 15 October 2014

Dehalogenation of Aromatics by Nucleophilic Aromatic Substitution

Demonstration of tunable reactivity for meta-benzynes

scientific article

Density Functional Characterization of Methane Metathesis inansa-[Bis(η5-2-indenyl)methane]ML Complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3]

article published in 2006

Density Functional Characterization of Methane Metathesis with Cp*2MR (M = Sc, Y, Lu; R = Me, tBuCH2). Structural and Kinetic Consequences of Alkyl Steric Bulk

Density Functional Modeling of Ligand Effects on Electronic Structure and C–H Bond Activation Activity of Copper(III) Hydroxide Compounds

Density functional solvation model based on CM2 atomic charges

article

Density functional theory for transition metals and transition metal chemistry

scientific article published on 21 October 2009

Density functional theory: excited states and spin annihilation

Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

article

Design Optimization of 1,3-Diphospha-2,4-diboretane Diradicals

scientific article published on 18 October 2002

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

scientific article published on 30 December 2013

Destruction of chemical warfare agents using metal-organic frameworks.

scientific article published on 16 March 2015

Diels-Alder/Ene Reactivities of 2-(1'-Cycloalkenyl)thiophenes and 2-(1'-Cycloalkenyl)benzo[b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions

scientific article published on 31 March 2020

Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu−O2Adducts

article

Direct examination of H2O2 activation by a heme peroxidase.

scientific article published on 31 May 2008

Discrimination of C1:G72 MicrohelixAlaby AlaRS Is Based on Specific Atomic Groups Rather Than Conformational Effects: An NMR and MD Analysis

Divergence between organometallic and single-electron-transfer mechanisms in copper(II)-mediated aerobic C-H oxidation

scientific article published on 25 June 2013

Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal–Organic Frameworks

article

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

article

Editorial

Editorial

Effect of Axially Projected Oligothiophene Pendants and Nitro-Functionalized Diimine Ligands on the Lowest Excited State in Cationic Ir(III) bis-Cyclometalates

article published in 2012

Effect of G-1 on histidine tRNA microhelix conformation

scientific article published on December 2003

Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions

scientific article

Effects of electron-deficient beta-diketiminate and formazan supporting ligands on copper(I)-mediated dioxygen activation

scientific article published on May 2009

Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases

scientific article published on March 2006

Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst

Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair

scientific article

Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media

article

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

article

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

Electronic structure and bonding in hexacoordinate silyl-palladium complexes.

scientific article

Electronic structure and bonding of lanthanoid(iii) carbonates

Electronic structures of [n]-cyclacenes (n = 6–12) and short, hydrogen-capped, carbon nanotubes

Electronic tuning of β-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(i) complexes

article

Electrostatic component of solvation: Comparison of SCRF continuum models

article

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

article

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks

Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.

scientific article

Erratum to: Fifty years of TCA

scholarly article published in Theoretical Chemistry Accounts

Erratum: QM/MM distortion energies in di- and oligosaccharides complexed with proteins

article

Evaluation of various DFT protocols for computing1H and13C chemical shifts to distinguish stereoisomers: diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set

Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement

scientific article published on 14 June 2018

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory

article published in 2015

Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine.

scientific article published on 28 March 2016

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

scientific article

Exo-anomeric effects on energies and geometries of different conformations of glucose and related systems in the gas phase and aqueous solution

article

Experimental and Computational Investigations of Oxygen Reactivity in a Heme and Tyrosyl Radical-Containing Fatty Acid α-(Di)oxygenase

article published in 2011

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 Characterization of the 3,5-Didehydrobenzoate Anion: A Negatively Chargedmeta-Benzyne

scientific article published in 2003

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 theoretical investigations into the unusual regioselectivity of 4,5-, 5,6-, and 6,7-indole aryne cycloadditions

scientific article

Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form

scientific article published in April 2005

Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur.

scientific article published on 19 February 2008

Facile Conversion of syn -[FeIV (O)(TMC)]2+ into the anti Isomer via Meunier's Oxo-Hydroxo Tautomerism Mechanism

scientific article published on 17 January 2019

Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution

Factors Controlling Selectivity in the Ring-Opening Metathesis Polymerization of 3-Substituted Cyclooctenes by Monoaryloxide Pyrrolide Imido Alkylidene (MAP) Catalysts

Fast approximate methods for calculating nucleic acid base pair interaction energies.

scientific article published in January 2003

Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell

scientific article published on March 2010

Free radical mechanisms for the treatment of methyl tert-butyl ether (MTBE) via advanced oxidation/reductive processes in aqueous solutions

scientific article published on March 2009

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

article

Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2

Gallium and indium hydrazides. Molecular and electronic structure of In[N(SiMe3)NMe2]3 and related compounds

scientific article published in June 2003

Generalized Born Solvation Model SM12.

scientific article published on 18 December 2012

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

HF/6-31G* energy surfaces for disaccharide analogs

scientific article published in 2000

Helicate extension as a route to molecular wires

scientific article published in January 2008

Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexes

scientific article published on 6 June 2007

High Tg aliphatic polyesters by the polymerization of spirolactide derivatives

High-spin and low-spin iron(ii) complexes with facially-coordinated borohydride ligands

article

How Do Different Fluorine Substitution Patterns Affect the Electronic State Energies of Phenylnitrene?

scientific article published in 1996

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

Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution.

scientific article published in July 2006

Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects

Hydroxo-bridged dicopper(II,III) and -(III,III) complexes: models for putative intermediates in oxidation catalysis

scientific article

Hyperconjugation vs. apicophilicity in trigonal bipyramidal phosphorus species

article

Impact of solvent polarity on N-heterocyclic carbene-catalyzed beta-protonations of homoenolate equivalents

scientific article published on September 2009

Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelix(Ala) variants.

scientific article published on July 2000

Improved methods for semiempirical solvation models

article

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 hydroxyl substitution on benzyne properties. quantum chemical characterization of the didehydrophenols

scientific article published in February 2001

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study

article

Interaction of a weakly acidic dinitroaromatic with alkylamines: avoiding the Meisenheimer trap

scientific article published on 25 July 2011

Interactions of alkyltin salts with biological dithiols: dealkylation and induction of a regular beta-turn structure in peptides

scientific article published in November 2004

Intermolecular [4 + 2]-Cycloadditions of Nitroalkenes with Cyclic Olefins. Transformations of Cyclic Nitronates

scholarly article by Scott E. Denmark et al published 10 December 1986 in Helvetica Chimica Acta

Internal Loop−Helix Coupling in the Dynamics of the RNA Duplex (GC*C*AGUUCGCUGGC)2

article

Intramolecular 4 + 3 cycloadditions. Theoretical and experimental evaluation of endo/exo preferences of a cyclopentenyl cation

scientific article published in August 2001

Intramolecular [4+2]-cycloadditions of nitroalkenes with olefins. 2

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

scientific article published on 17 November 2020

Isotactic Polymers with Alternating Lactic Acid and Oxetane Subunits from the Endoentropic Polymerization of a 14-Membered Ring

article

Isotopic Probing of Molecular Oxygen Activation at Copper(I) Sites

scholarly article by Michael P. Lanci et al published November 2007 in Journal of the American Chemical Society

Kinetics and DFT studies on the reaction of copper(II) complexes and H2O2.

scientific article published in August 2005

Large Gas−Solid Structural Differences in Complexes of Haloacetonitriles with Boron Trifluoride

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

scientific article published on 17 November 2015

Localized Active Space Pair-Density Functional Theory

scientific article published on 26 April 2021

MOF

2016 scholarly article

Mechanically activated, catalyst-free polyhydroxyurethane vitrimers

scientific article

Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride

scientific article published on 14 April 2016

Mechanism of intramolecular C–H bond activation in [(LCu)2(μ-O)2]2+ (L=1,4,7-trialkyl-1,4,7-triazacyclononane): quantum mechanical/molecular mechanical modeling

Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction

scientific article published on 13 August 2015

Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts

scientific article

Mechanism of the reactions of alcohols with o-benzynes

scientific article

Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes

Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?

scientific article published on 16 October 2019

Mechanisms of Photoisomerization and Water-Oxidation Catalysis of Mononuclear Ruthenium(II) Monoaquo Complexes

scholarly article by Masanari Hirahara et al published 20 May 2013 in Inorganic Chemistry

Mechanistic Insight into the Stereoselective Cationic Polymerization of Vinyl Ethers

scientific article published on 28 September 2020

Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System.

scientific article

Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations

scientific article published on 21 January 2016

Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C-H Functionalization with Diazo Compounds

scientific article published on 22 December 2016

Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions

article

Metal ion size and coordination mode in complexes of a β-diketiminate ligand with pendant quinoline arms

article published in 2011

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

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

scientific article published on 14 June 2017

Mixed metal bis(mu-oxo) complexes with [CuM(mu-O)2]n+(M = Ni(III) or Pd(II)) cores

article

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

scientific article published on 16 August 2017

Modeling free energies of solvation in olive oil.

scientific article

Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O2with Cu

article

Models for dioxygen activation by the CuB site of dopamine β-monooxygenase and peptidylglycine α-hydroxylating monooxygenase

article

Modified carbon pseudopotential for use in ONIOM calculations of alkyl-substituted metallocenes

scientific article published in December 2008

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 quantum mechanics to biodynamics: Essential connections

scholarly article by Michael E. Colvin et al published May 2006 in Computational and Theoretical Chemistry

Mononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivity

scientific article published on 26 April 2007

More reliable partial atomic charges when using diffuse basis sets

article

Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States

scientific article published on 13 July 2017

N-O bond cleavage mechanism(s) in nitrous oxide reductase

scientific article

NWChem: Past, present, and future

scientific article published on 01 May 2020

New MP2 Database of Nucleic Acid Base Trimers: How Well Reproduce DFT Methods Structure and Binding Energies?

New Perspectives in Theoretical Chemistry

New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures

article

Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes

article

Oligomeric Rods of Alkyl- and Hydridogallium Imides

scientific article published in 2005

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

scientific article published on 2 December 2017

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

On the factors that control the reactivity of meta-benzynes

article published in 2014

Optimization and prediction of the electron-nuclear dipolar and scalar interaction in H and C liquid state dynamic nuclear polarization

scientific article published on 29 July 2015

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework

article

PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model

article

Pairwise solute descreening of solute charges from a dielectric medium

Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP

article

Parametrization of a Universal Solvation Model for Molecules Containing Silicon

article

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

PdnCO (n= 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling

article

Perfluorocarbenes Produced by Thermal Cracking. Barriers to Generation and Rearrangement

scientific article published on 01 June 1999

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

Performance of SM8 on a test to predict small-molecule solvation free energies

scientific article published on 26 June 2008

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

article

Perturbing the Copper(III)–Hydroxide Unit through Ligand Structural Variation

scientific article

Pi bonding and negative hyperconjugation in mono-, di-, and triaminoborane, -alane, -gallane, and -indane

scientific article published in October 2003

Polarization Effects in Aqueous and Nonaqueous Solutions

Polarization of the nucleic acid bases in aqueous solution

Practical computation of electronic excitation in solution: vertical excitation model

article

Predicting Adsorption Coefficients at Air−Water Interfaces Using Universal Solvation and Surface Area Models

article published in 2004

Predicting aqueous free energies of solvation as functions of temperature.

scientific article published in March 2006

Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

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

scientific article published in June 2014

Prediction of (19)F NMR Chemical Shifts in Labeled Proteins: Computational Protocol and Case Study

scientific article

Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules

scientific article

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

scientific article published in April 2010

Prediction of Soil Sorption Coefficients Using a Universal Solvation Model

article

Prediction of tautomeric preferences and pKa values for oxyluciferin and its constituent heterocycles

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant.

scientific article published on 4 January 2018

Problems and questions in the molecular modeling of biomolecules

Pseudo-two-dimensional structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1-3): density functional characterization of structures and energetics

scientific article published in January 2006

Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure During Guest Binding

scientific article published on 28 October 2014

QM/MM distortion energies in di- and oligosaccharides complexed with proteins

article

Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-Destruction

scientific article published in June 2000

Quantum Chemical Analysis ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution

scientific article published in 1998

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman–Kwart Reactions

scientific article published on 23 January 2019

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

article published in 2007

Quantum Chemical Characterization of Methane Metathesis in L2MCH3(L = H, Cl, Cp, Cp*; M = Sc, Y, Lu)

scientific article published in April 2003

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 Chemical Characterization of the Structural and Energetic Properties of HCN-BF3.

scientific article published in September 2005

Quantum Chemical Characterization of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of Didehydroquinolinium and Didehydroisoquinolinium Ions

scientific article published in November 2005

Quantum Chemical Characterization of the Vertical Electron Affinities of Didehydroquinolinium and Didehydroisoquinolinium Cations

scientific article published in August 2006

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

article

Quantum Mechanics Studies of the Intrinsic Conformation of Trehalose

scientific article published in May 2002

Quantum chemical and matrix-IR characterization of CH3CN–BCl3: a complex with two distinct minima along the B–N bond potential

Quantum chemical characterization of the cytosine: 2-Aminopurine base pair

Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst

scientific article published in 2012

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 chemical characterization of the reactions of guanine with the phenylnitrenium ion.

scientific article published in December 2001

Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations

scientific article published on 27 May 2008

Quantum chemical descriptors for linear solvation energy relationships

Quantum chemical studies of molecules incorporating a Cu2O22+ core

scientific article published in March 2009

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

article

Rapid C-H bond activation by a monocopper(III)-hydroxide complex

scientific article published on 17 October 2011

Rapid quantum mechanical models for the computational estimation of C-H bond dissociation energies as a measure of metabolic stability.

scientific article published in March 2004

Rate-Determining Attack on Substrate Precedes Rieske Cluster Oxidation during Cis-Dihydroxylation by Benzoate Dioxygenase

scientific article published on 21 July 2015

Rate-dependent carbon and nitrogen kinetic isotope fractionation in hydrolysis of isoproturon

scientific article published in November 2008

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Reactions of copper(II)-H2O2 adducts supported by tridentate bis(2-pyridylmethyl)amine ligands: sensitivity to solvent and variations in ligand substitution

scientific article published on 13 August 2008

Reactions of copper(II)-phenol systems with O2: models for TPQ biosynthesis in copper amine oxidases.

scientific article published in February 2011

Reactivity of (Dicarboxamide)M(II)-OH (M = Cu, Ni) Complexes: Reaction with Acetonitrile to Yield M(II)-Cyanomethides

scientific article published on August 2013

Reactivity of copper(ii)-alkylperoxo complexes

scholarly article by Tetsuro Tano et al published 2011 in Dalton Transactions

Reduced and quenched polarizabilities of interior atoms in molecules

article

Reduction of nitrous oxide to dinitrogen by a mixed valent tricopper-disulfido cluster

scientific article

Reductive dechlorination of 1,1,2,2-tetrachloroethane

scientific article

Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry.

scientific article published in March 2001

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

scholarly article by Elric Engelage et al published 9 October 2018 in Chemistry—A European Journal

Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranose

article

Reply to Comment on “A Universal Approach to Solvation Modeling”

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models

scientific article published on 14 May 2012

Resonance Raman Spectroscopy as a Probe of the Bis(μ-oxo)dicopper Core

article

Roles of Monomer Binding and Alkoxide Nucleophilicity in Aluminum-Catalyzed Polymerization of ε-Caprolactone

article

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

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 Decarbonylation of Fatty Acid Esters to Linear α-Olefins

article published in 2017

Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework

scientific article published on 31 May 2019

Selectivity in Ring-Opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges

scientific article (publication date: November 2007)

Self-sorting chiral subcomponent rearrangement during crystallization

scientific article

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 solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.

scientific article published on January 2007

Singlet−Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes

scientific article published in 1997

Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework

Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework.

scientific article published on 4 December 2017

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

scientific article published on 2 February 2016

Snapshots of Dioxygen Activation by Copper: The Structure of a 1:1 Cu/O2Adduct and Its Use in Syntheses of Asymmetric Bis(μ-oxo) Complexes

article

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Solvation effects on alternative nucleophilic substitution reaction paths for chloride/allyl chloride and gamma-methylated congeners

scientific article published in August 2003

Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent.

scientific article published in September 2009

Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies

scientific article published in September 2010

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

scientific article published on 04 September 2019

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

Steric effects and solvent effects on SN2 reactions

scientific article

Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations

scientific article published on 27 February 2018

Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

Structural Transitions of the Metal-Oxide Nodes within Metal–Organic Frameworks: On the Local Structures of NU-1000 and UiO-66

article

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 Theoretical Characterization of Bis(μ-oxo)dicopper Complexes, Novel Intermediates in Copper-Mediated Dioxygen Activation

article

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

Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH3.

scientific article published on 22 February 2011

Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent

scientific article published in November 2002

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations

article

Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of SubstitutedN-Methyl-N-arylnitrenium Ions

scientific article published in 2000

Substituent effects on benzyne electronic structures

article

Substituent effects on nitrogen isotope fractionation during abiotic reduction of nitroaromatic compounds

scientific article published in March 2008

Superacidity and Superelectrophilicity of BF3−Carbonyl Complexes

article

Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes.

scientific article published on 23 January 2018

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, Structure, and Electronic Properties of RuN6 Dinuclear Ru-Hbpp Complexes

Systematic comparison of the benzynes, pyridynes, and pyridynium cations and characterization of the Bergman cyclization of Z-but-1-en-3-yn-1-yl isonitrile to the meta diradical 2,4-pyridyne

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

article published in 2015

The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes.

scientific article

The Ru-Hbpp water oxidation catalyst.

scientific article

The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers

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

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 ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes

scientific article published on 21 September 2017

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry

scientific article published on 12 May 2011

The stereostructures of [1,1′-bicyclohexyl]-2,2′-diones: A reassignment

article published in 1986

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 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 investigation of enolborane addition to alpha-heteroatom-substituted aldehydes. Relevance of the Cornforth and polar Felkin-Anh models for asymmetric induction

scientific article published in March 2006

Theoretical prediction of linear free energy relationships using proton nucleomers

Thermochemical factors affecting the dehalogenation of aromatics

scientific article published on 26 November 2013

Three polymorphs of 4-4′-diiodobenzalazine, and 4-chloro-4′-iodobenzalazine

Transition state analysis of model and enzymatic prenylation reactions

scientific article published on 17 April 2007

Transition state for intramolecular C-H bond cleavage in [( L Cu) 2 (μ-O) 2 ] 2+ ( L  = 1,4,7-tribenzyl-1,4,7-triazacyclononane)

article published in 2001

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

Understanding and Estimating Membrane/Water Partition Coefficients: Approaches To Derive Quantitative Structure Property Relationships

article

Understanding the mechanism of polymerization of ε-caprolactone catalyzed by aluminum salen complexes

scientific article published on 12 November 2013

Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability

scientific article published on 16 July 2013

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.

scientific article published on 12 August 2009

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

scientific article

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

article

Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation

scientific article

Using Nitrogen Isotope Fractionation to Assess the Oxidation of Substituted Anilines by Manganese Oxide

article

VBSM: A Solvation Model Based on Valence Bond Theory†

article

Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria

article

Variability of nitrogen isotope fractionation during the reduction of nitroaromatic compounds with dissolved reductants

scientific article

Variable character of O-O and M-O bonding in side-on (eta(2)) 1:1 metal complexes of O2.

scholarly article

Vibrational Solvatochromism in Vaska’s Complex Adducts

article

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

Water clusters to nanodrops: a tight-binding density functional study

scientific article published on 18 December 2012

Water oxidation catalysis with ligand substituted Ru–bpp type complexes

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

When anomeric effects collide

article

Where is the unpaired electron in the phosphoranyl radicals H3PS− and H3PSH?

article by Christopher Cramer published January 1993 in Chemical Physics Letters

Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone

scientific article published on 22 December 2016

Why metal–oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C–H bond strengths. A computational study

article published in 2016

Wild-Type RNA MicrohelixAlaand 3:70 Variants: Molecular Dynamics Analysis of Local Helical Structure and Tightly Bound Water

article

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

scientific article

meta andpara substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

article

pH-Dependent Equilibrium Isotope Fractionation Associated with the Compound Specific Nitrogen and Carbon Isotope Analysis of Substituted Anilines by SPME-GC/IRMS

article

β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis

article

Paulina is supported by:

About Paulina

Help