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List of works by Friedrich Matthias Bickelhaupt

1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C2P2, C2N2, [Cr(CO)5PCCP], and [(CO)5Cr(PCCP)Cr(CO)5]

scientific article published on 4 January 1999

3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

scientific article published in 2011

7,14-Dichloro[1.1]metacyclophane: A Highly Strained Aromatic Intermediate ⬇️

scientific article published on October 17, 1997

A computational study on the reactivity enhancement in the free radical polymerization of alkyl α-hydroxymethacrylate and acrylate derivatives

A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory

scientific article published on 26 April 2011

A new all-round density functional based on spin states and S[sub N]2 barriers

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

scientific article published on 01 November 2005

Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

article

Absolute rates of hole transfer in DNA.

scientific article published in October 2005

Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN 2 Reaction of NH2- and CH3 Cl

scientific article published on 11 November 2019

Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers

scientific article

Activation of C–H, C–C and C–I bonds by Pd and cis-Pd(CO)2I2. Catalyst–substrate adaptation

scientific article published in April 2005

Activation of H−H, C−H, C−C and C−Cl Bonds by Pd and PdCl-. Understanding Anion Assistance in C−X Bond Activation

scientific article published in March 2005

Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine

scientific article published in March 2006

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

Aggregation and cooperative effects in the aldol reactions of lithium enolates.

scientific article published on 21 August 2013

Alder‐ene reaction: Aromaticity and activation‐strain analysis ⬇️

scientific article published on December 6, 2011

Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table

scientific article published on 5 August 2017

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table

scientific article published on 24 July 2019

Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

scientific article published on 22 February 2016

Alkali Metal Complexes of Silyl-Substitutedansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry

Alkali-Metal-Supported Bismuth Polyhedra—Principles and Theoretical Studies

scientific article published on 20 June 2011

All-metal aromatic clusters M42− (M = B, Al, and Ga). Are π-electrons distortive or not? ⬇️

scientific article published on October 20, 2011

Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses

scientific article published on 03 March 2020

Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

scientific article

Aromaticity and activation strain analysis of [3 + 2] cycloaddition reactions between group 14 heteroallenes and triple bonds

scientific article published on 09 March 2011

Aromaticity and antiaromaticity in 4-, 6-, 8-, and 10-membered conjugated hydrocarbon rings.

scientific article published in December 2008

Aromaticity in Heterocyclic and Inorganic Benzene Analogues

scientific article published in 2008

Aromaticity: Molecular-Orbital Picture of an Intuitive Concept

scientific article published on 15 October 2007

Aromaticity: Molecular-Orbital Picture of an Intuitive Concept

scientific article published on 27 July 2007

Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends

Asymmetric identity S N 2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

article published in 2017

Attractive and Convincing

scientific article published on 8 September 2008

B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands

scientific article published on 16 August 2013

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

scientific article published in 2017

B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

scientific article published on 01 July 2014

Base-induced 1,4-elimination:Insights from theory and mass spectrometry

scientific article published in 2001

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H− ⬇️

scientific article published on 03 July 2013

Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Lewis Acid/Base Reactions with Triorganylboranes

scientific article published on 11 August 2014

Bite-angle bending as a key for understanding group-10 metal reactivity of d10-[M(NHC)2] complexes with sterically modest NHC ligands.

scientific article published on 3 December 2014

Bond activation by group-11 transition-metal cations

scientific article published in July 2009

Bonding capabilities of imidazol-2-ylidene ligands in group-10 transition-metal chemistry

scientific article published in March 2009

Bonding in Methylalkalimetals (CH3M)n(M = Li, Na, K;n= 1, 4). Agreement and Divergences between AIM and ELF Analyses†

scientific article published on 01 April 2006

Bonding of Imidazol-2-ylidene Ligands in Nickel Complexes

scientific article published in July 2008

Bonding of xenon hydrides

scientific article published on 01 September 2009

Buchbesprechung: Computational Chemistry. A Practical Guide for Applying Techniques to Real World Problems. Von David Young

scientific article published on 18 January 2002

C(CN)5–: transition state or intermediate?

scientific article published in March 2010

Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl

scientific article published on 28 February 2019

Catalytic Carbon−Halogen Bond Activation:  Trends in Reactivity, Selectivity, and Solvation

scientific article published on 19 January 2007

Cesium's Off-the-Map Valence Orbital.

scientific article published on 22 June 2017

ChemInform Abstract: 1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C2P2, C2N2, [Cr(CO)5PCCP], and [(CO)5Cr(PCCP)Cr(CO)5]

scientific article published on 15 June 2010

Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins.

scientific article

Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions

scientific article published on 06 December 2018

Chimeric GNA/DNA metal-mediated base pairs

scientific article published in 2011

Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”

scientific article published on 21 April 2010

Comparison of Molecular Recognition of Trimethyllysine and Trimethylthialysine by Epigenetic Reader Proteins

scientific article published on 21 April 2020

Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding.

scientific article

Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning

scientific article published on 02 June 2020

Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans: Isolated Systems and Solvent Effect

Contiguous Metal-Mediated Base Pairs Comprising Two AgI Ions

Controlling the oxidative addition of aryl halides to Au(I)

scientific article published on 27 September 2014

Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n(M = Li−Rb;n= 1, 4)

scientific article published on 01 July 2006

Covalentversus ionic bonding in alkalimetal fluoride oligomers

scientific article published on 01 January 2007

Cover Image

scientific article published on 15 March 2021

Cyclotrimerization Reactions Catalyzed by Rhodium(I) Half-Sandwich Complexes: A Mechanistic Density Functional Study

scientific article published in July 2007

DFT benchmark study for the oxidative addition of CH4 to Pd. Performance of various density functionals

scientific article published in June 2005

Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model.

scientific article published on 10 November 2016

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy.

scientific article published in October 2010

Diastereoselective One-Pot Synthesis of Tetrafunctionalized 2-Imidazolines

scientific article published on 22 May 2014

Didehydrophenanthrenes: Structure, Singlet−Triplet Splitting, and Aromaticity

scientific article published on 23 May 2007

Differential stabilization of adenine quartets by anions and cations.

scientific article

Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X).

scientific article published in June 2009

Distortion-Controlled Redshift of Organic Dye Molecules

scientific article published on 30 January 2020

Double CH Activation of a Masked Cationic Bismuth Amide

scientific article

Double group transfer reactions: role of activation strain and aromaticity in reaction barriers

scientific article published on 01 December 2009

Dual Activation of Aromatic Diels-Alder Reactions

scientific article published on 08 July 2019

E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

scientific article published on 01 June 2008

Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X.

scientific article published on 26 June 2014

Ene-ene-yne Reactions: Activation Strain Analysis and the Role of Aromaticity

scientific article published on 24 February 2014

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

Enhanced π-Back-Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n ] Complexes: A DFT Study.

scientific article published on 25 October 2016

Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes

scientific article published on 26 November 2018

Formation of a Trifluorophosphane Platinum(II) Complex by P-F Bond Activation of Phosphorus Pentafluoride with a Pt0 Complex

scientific article published on 4 November 2016

Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence

scientific article published on 19 August 2008

Glucose-nucleobase pairs within DNA: impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies.

scientific article

Group 9 Metallacyclopentadienes as Key-Intermediates in [2+2+2] Alkyne Cyclotrimerizations. Insight from Activation Strain Analyses.

scientific article published on 10 April 2018

Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model.

scientific article published on 28 November 2018

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

scientific article published on 04 April 2012

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design

scientific article published on 13 February 2020

Halogen versus halide electronic structure

scientific article published in January 2010

Highly Stable and Selective Tetrazines for the Coordination-Assisted Bioorthogonal Ligation with Vinylboronic Acids

scientific article published on 22 August 2018

Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes.

scientific article

Highly polar bonds and the meaning of covalency and ionicity—structure and bonding of alkali metal hydride oligomers

scientific article published on 01 January 2007

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

article

How Alkali Cations Catalyze Aromatic Diels-Alder Reactions

scientific article published on 03 February 2020

How Dihalogens Catalyze Michael Addition Reactions

article

How Lewis Acids Catalyze Diels-Alder Reactions

scientific article published on 19 February 2020

How the disulfide conformation determines the disulfide/thiol redox potential

scientific article published on 21 November 2013

Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment

scientific article published in May 2000

Hydrogen Bonding in Mimics of Watson–Crick Base Pairs Involving CH Proton Donor and F Proton Acceptor Groups: A Theoretical Study

scientific article published on 19 April 2004

Hydrogen bonding of 3- and 5-methyl-6-aminouracil with natural DNA bases

scientific article published in 2008

Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

scientific article published in December 2004

Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.

scientific article published in March 2006

Hypervalence and the delocalizing versus localizing propensities of H 3 – , Li 3 – , CH 5 – and SiH 5 –

scientific article published on 21 September 2007

Hypervalent Carbon Atom: “Freezing” the SN2 Transition State

scientific article published on 01 January 2009

Hypervalent silicon versus carbon: ball-in-a-box model.

scientific article published in January 2008

Hypervalent versus Nonhypervalent Carbon in Noble-Gas Complexes

scientific article published on 8 August 2008

In silico design of heteroaromatic half-sandwich RhI catalysts for acetylene [2+2+2] cyclotrimerization: evidence of a reverse indenyl effect.

scientific article

Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization

scientific article published on 22 November 2013

Inside Back Cover: Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects (Chem. Eur. J. 13/2016)

article published in 2016

Inside Back Cover: Selective C−H and C−C Bond Activation: Electronic Regimes as a Tool for Designing d10MLnCatalysts (Chem. Asian J. 10/2015)

scientific article published on 23 September 2015

Inside Back Cover: Six-Coordinate Group 13 Complexes: The Role of d Orbitals and Electron-Rich Multi-Center Bonding (Angew. Chem. Int. Ed. 41/2015)

Inside Cover: Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model (Chem. Asian J. 23/2016)

scientific article published on 22 November 2016

Inside Cover: Source of Cooperativity in Halogen-Bonded Haloamine Tetramers (ChemPhysChem 4/2016)

scientific article published in February 2016

Inter- and intramolecular dispersion interactions.

scientific article

Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

scientific article published on 16 February 2016

Ion-Pair SN2 Reaction of OH- and CH3Cl: Activation Strain analyses of Counterion and Solvent Effects

scientific article published on 13 February 2018

Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen–Halide Bond Strength and Acidity Trends in Organic Chemistry?

scientific article published on 19 November 2014

Ladungstransfer und molekulare Umgebung sind verantwortlich für Eigenschaften von Wasserstoffbrücken in DNA-Basenpaaren

scientific article published on 4 October 1999

Ligand-Mediated Regioselective Rhodium-Catalyzed Benzotriazole-Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis

scientific article published on 04 February 2020

Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles

scientific article published in August 2008

Macrocycles All Aflutter: Substitution at an Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones.

scientific article published on 07 August 2017

Mapping the Sites for Selective Oxidation of Guanines in DNA ⬇️

scientific article published on November 12, 2003

Methyl cation affinities of neutral and anionic maingroup-element hydrides: trends across the periodic table and correlation with proton affinities

scientific article published on 01 July 2010

Multiscale modelling

article

Nanoswitches Based on DNA Base Pairs: Why Adenin–Thymine is Less Suitable than Guanine–Cytosine

scientific article published on 11 September 2006

Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

scientific article

Neutral Pentacoordinate Halogeno- and Pseudohalogenosilicon(IV) Complexes with a Tridentate Dianionic O,N,O or N,N,O Ligand: Synthesis and Structural Characterization in the Solid State and in Solution

scientific article published on 23 May 2012

Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(IV) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(−) Ligands

scientific article published on 6 September 2013

New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility

scientific article published on 31 July 2014

Nonlinear d(10)-ML2 Transition-Metal Complexes.

scientific article published on 06 May 2013

Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent.

scientific article published on 19 April 2018

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

scientific article published in February 2008

Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers

scientific article published in 2006

Nucleophilic Substitution at Phosphorus Centers (SN2@P)

Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects.

scientific article published on 19 February 2018

Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

scientific article published on 19 September 2008

On the origin of the steric effect

scientific article published in 2012

Optimization of strong and weak coordinates

article

Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases

scientific article published in May 2002

Orbital Interactions in Strong and Weak Hydrogen Bonds are Essential for DNA Replication We thank the National Research School Combination—Catalysis (NRSCC) for a postdoctoral fellowship for C.F.G. and the National Computer Facilities (NCF) foundat

scientific article published on 17 June 2002

Orbital Overlap and Chemical Bonding

scientific article published on 13 December 2006

Orbital interactions and charge redistribution in weak hydrogen bonds: The Watson–Crick AT mimic adenine-2,4-difluorotoluene

scientific article published on 22 August 2003

Orbital interactions and charge redistribution in weak hydrogen bonds: Watson-Crick GC mimic involving CH proton donor and F proton acceptor groups

scientific article published in 2006

Organomagnesium clusters: Structure, stability, and bonding in archetypal models

Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)

scientific article published on 05 June 2014

Origin of the "endo rule" in Diels-Alder reactions

scientific article published on 25 November 2013

Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels–Alder Cycloadditions ⬇️

scientific article published on 07 March 2018

Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects

scientific article published in June 2006

Oxidative Addition of the Chloromethane C−Cl Bond to Pd, an ab Initio Benchmark and DFT Validation Study

scientific article published on 21 January 2006

Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study

scientific article published in October 2005

Oxidative Addition versus Dehydrogenation of Methane, Silane, and Heavier AH4Congeners Reacting with Palladium

scientific article published in August 2006

Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations

scientific article published in September 2001

Oxidative addition of the ethane CC bond to Pd. Anab initiobenchmark and DFT validation study

article

Oxidative addition to main group versus transition metals: Insights from the Activation Strain model

scientific article published in October 2006

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides

scientific article published on 06 March 2020

Performance of various density functionals for the hydrogen bonds in DNA base pairs

Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

scientific article published in 2022

Pi-pi stacking tackled with density functional theory

scientific article

Polycyclic Benzenoids: Why Kinked is More Stable than Straight

scientific article published on 01 February 2007

Probing Halogen-π versus CH-π Interactions in Molecular Balance

scientific article published on 29 September 2020

Probing Through-Space Polar-π Interactions in 2,6-Diarylphenols

scientific article published on 04 March 2019

Proton Affinities in Water of Maingroup-Element Hydrides – Effects of Hydration and Methyl Substitution

Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation

article by Marcel Swart & Friedrich Matthias Bickelhaupt published March 2006 in Journal of Chemical Theory and Computation

Proton Transfer and SN 2 Reactions as Steps of Fast Selenol and Thiol Oxidation in Proteins: A Model Molecular Study Based on GPx

scientific article published on 09 November 2020

Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation

article by Marcel Swart et al published October 2006 in Journal of Computational Chemistry

PyFrag 2019-Automating the exploration and analysis of reaction mechanisms

scientific article published on 04 June 2019

PyFrag—Streamlining your reaction path analysis

scientific article published in 2007

QUILD: QUantum-regions interconnected by local descriptions

Racemization and Deracemization through Intermolecular Redox Behaviour

scientific article published on 01 July 2019

Radon hydrides: structure and bonding

scientific article published on 19 November 2010

Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes.

scientific article

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory

scientific article published on 01 December 2018

Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and Their Metal Complexes: Cytosine and Adenine

scientific article published on 7 July 2014

Reaction Coordinates and the Transition-Vector Approximation to the IRC

scientific article published on 2 May 2008

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

scientific article published on 16 March 2016

Reactions of the donor-stabilized silylene bis[N,N'-diisopropyl-benzamidinato(-)]silicon(II) with Brønsted acids.

scientific article

Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60.

scientific article published on 8 December 2015

Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins

scientific article published on 19 February 2018

Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials

scientific article published on 20 April 2011

Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes

scientific article published on 01 August 2018

Remote Communication in a DNA-Based Nanoswitch

scientific article published on 5 July 2011

Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes.

scientific article published on 16 July 2017

Role of s−p Orbital Mixing in the Bonding and Properties of Second-Period Diatomic Molecules

scientific article published in March 2008

Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site.

scientific article published on 24 August 2017

Role of the variable active site residues in the function of thioredoxin family oxidoreductases.

scientific article

SN2 versus E2 Competition of F- and PH2- Revisited

scientific article published on 20 October 2020

Scope and limitations of an efficient four-component reaction for dihydropyridin-2-ones.

scientific article published in March 2010

Selective C-H and C-C Bond Activation: Electronic Regimes as a Tool for Designing d(10) MLn Catalysts.

scientific article

Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

scientific article published on 25 May 2011

Self-assembly of N3-substituted xanthines in the solid state and at the solid-liquid interface.

scientific article published on 17 January 2013

Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)

scientific article published on 20 May 2014

Silver(I)-mediated Hoogsteen-type base pairs.

scientific article published on 31 July 2011

Silylene-Induced Reduction of [Mn2(CO)10]: Formation of a Five-Coordinate Silicon(IV) Complex with an O-Bound [(OC)4Mn=Mn(CO)4]2-Ligand

scientific article published on 23 December 2016

Six-coordinate Group 13 complexes: the role of d orbitals and electron-rich multi-center bonding.

scientific article published on 12 August 2015

Solvent effects on hydrogen bonds in Watson–Crick, mismatched, and modified DNA base pairs

article

Source of Cooperativity in Halogen-Bonded Haloamine Tetramers

scientific article published on 6 January 2016

Special Collection: Computational Chemistry

scientific article published on 02 July 2019

Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions

scientific article published on 15 April 2014

Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-π Interactions.

scientific article published on 24 August 2017

Stacked DNA-base quartets: Structure, chemistry and computational intricacies

scientific article published in May 2010

Stepwise walden inversion in nucleophilic substitution at phosphorus

article

Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies

scientific article published on 7 March 2013

Steric effects on alkyl cation affinities of maingroup-element hydrides

scientific article published on 29 September 2010

Steric nature of the bite angle. A closer and a broader look

scientific article published in 2011

Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies

scientific article published on 27 March 2019

Structural interpretation of J coupling constants in guanosine and deoxyguanosine: modeling the effects of sugar pucker, backbone conformation, and base pairing.

scientific article

Structure and bonding of methyl alkali metal molecules

scientific article published on 13 January 2006

Substituent Effects on Hydrogen Bonding in Watson–Crick Base Pairs. A Theoretical Study

scientific article published in June 2005

Supramolecular ring structures of 7-methylguanine: a computational study of its self-assembly and anion binding

scientific article published on 27 December 2012

Supramolecular switches based on the guanine-cytosine (GC) Watson-Crick pair: effect of neutral and ionic substituents.

scientific article published in April 2006

Switching between OPTX and PBE exchange functionals

Symmetrical P4 cleavage at cobalt half sandwich complexes [(η5-C5H5)Co(L)] (L = CO, NHC)--a computational case study on the mechanism of symmetrical P4 degradation to P2 ligands.

scientific article published in May 2013

Synthesis and structural characterisation of neutral pentacoordinate silicon(iv) complexes with a tridentate dianionic N,N,S chelate ligand

scientific article published in 2012

Table Salt and Other Alkali Metal Chloride Oligomers: Structure, Stability, and Bonding

scientific article published on 01 June 2007

Tandem mass spectrometry of silver-adducted ferrocenyl catalyst complexes

scientific article published on 20 October 2010

Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets.

scientific article published on 13 October 2011

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

scholarly article by Friedrich Matthias Bickelhaupt & Evert Jan Baerends published 15 September 2003 in Angewandte Chemie International Edition

The Nature of the Transition Metal−Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO)6q(TMq= Hf2-, Ta-, W, Re+, Os2+, Ir3+)†

scientific article published in July 2000

The Short N−F Bond in N2F+and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, NF3X+, and NH3X+(X = F, H)

scientific article published in February 2002

The Steric Nature of the Bite Angle

scientific article published on 15 June 2009

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

scientific article published on 04 April 2014

The activation strain model of chemical reactivity

scientific article published in 2010

The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity.

scientific article published on 5 June 2014

The many faces of halogen bonding: a review of theoretical models and methods

scientific article published on 9 June 2014

The rotation barrier in ethane

scientific article published in May 2004

The substituent effect on benzene dications

scientific article published in 2014

Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T-Hg-T Base Pair

scientific article published on 7 May 2014

Theoretical study of the structure and bonding in ThC2 and UC2.

scientific article

Thermodynamics of the Cu(II) μ-thiolate and Cu(I) disulfide equilibrium: a combined experimental and theoretical study.

scientific article published on 4 August 2014

Through-Space Polar-π Interactions in 2,6-Diarylthiophenols

scientific article published on 01 June 2020

Toward Transition-Metal-Templated Construction of Arylated B4 Chains by Dihydroborane Dehydrocoupling

scientific article published on 30 October 2019

Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model

scientific article published on 4 June 2007

Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)

scientific article published in 2009

Tricarbonylchromium complexes of [5]- and [6]metacyclophane: an experimental and theoretical study

scientific article published in December 2008

Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF3S-Containing Isoxazolidines.

scientific article published on 10 January 2018

Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach.

scientific article published on 15 March 2018

Type-I Dyotropic Reactions: Understanding Trends in Barriers

scientific article published on 22 August 2012

Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

scientific article (publication date: February 2014)

Understanding chemical reactivity using the activation strain model

scientific article published on 10 January 2020

Understanding the Oxidative Addition of σ-Bonds to Group 13 Compounds.

scientific article published on 21 July 2016

Understanding the Reactivity of Ion-Encapsulated Fullerenes.

scientific article published on 9 May 2017

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

scientific article published in 2003

Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA

scientific article published in January 2008

Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

scientific article published on 10 April 2013

X2Y2 isomers: tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te).

scientific article published on 19 February 2013

para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis

scientific article published on 12 April 2019

tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl Substituents at the Protophilic Center

scientific article published on 28 July 2011

α-Stabilization of Carbanions: Fluorine Is More Effective than the Heavier Halogens

scientific article published on 23 January 2006

π-Electronic communication through mono and multinuclear gold(I) complexes

scientific article published in 2009

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