Lista de obras - Dieter Cremer - Dominio Público Uruguay

11,11-dimethyl-1,6-methano[10]annulene--an annulene with an ultralong CC bond or a fluxional molecule?

artículo científico publicado en 2014

2,4-Didehydrophenol — erster IR-spektroskopischer Nachweis einesmeta-Arins

A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach

artículo científico publicado en 2016

A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA

A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene - Solution of a Mechanistic Puzzle

artículo científico publicado en 2016

A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian--formulation and applications

scientific article published on 01 January 2005

Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation

artículo científico publicado en 2014

An efficient algorithm for the density-functional theory treatment of dispersion interactions

artículo científico publicado en 2009

Analysis of long-range NMR spin-spin coupling in polyenes and the pi-mechanism

artículo científico publicado en 2005

Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins

article published in 2004

Analysis of the NMR through-space coupling mechanism between 19F atoms

Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism

artículo científico publicado en 2012

Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism ⬇️

artículo científico publicado el 23 de marzo de 2012

Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method ⬇️

artículo científico publicado el 28 de agosto de 2012

Analytical energy gradient for the two-component normalized elimination of the small component method

artículo científico publicado en 2015

Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions

artículo científico publicado en 2002

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density

scientific article published on 01 December 2007

B-H···π Interaction: A New Type of Nonclassical Hydrogen Bonding

artículo científico publicado en 2016

Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory

artículo científico publicado en 2008

Bonding in mercury-alkali molecules: Orbital-driven van der Waals complexes

artículo científico publicado en 2008

C2 in a Box: Determining Its Intrinsic Bond Strength for the X(1)Σg(+) Ground State

artículo científico publicado en 2016

Calculation and analysis of NMR spin-spin coupling constants

artículo científico publicado en 2007

Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects

artículo científico publicado en 2004

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

scientific article published on 01 September 2005

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

artículo científico publicado en 2017

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

artículo científico publicado en 2016

Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants?

artículo científico publicado en 2004

Cesium fluoride and tetra-n-butylammonium fluoride mediated 1,4-N-->O shift of disubstituted phenyl ring of a bicalutamide derivative

artículo científico publicado en 2006

Characterization of CF bonds with multiple-bond character: bond lengths, stretching force constants, and bond dissociation energies

artículo científico publicado en 2009

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

artículo científico publicado en 2017

Chiral Discrimination by Vibrational Spectroscopy Utilizing Local Modes ⬇️

artículo científico publicado el 18 de enero de 2013

Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules

artículo científico publicado en 2012

Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States

artículo científico publicado en 2010

Computer Design of Anticancer Drugs. A New Enediyne Warhead†

scientific article published in 2000

Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory

artículo científico publicado en 2005

Correction to Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter.

artículo científico publicado en 2016

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.

artículo científico publicado en 2017

Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane — a CCSD(T), MR-AQCC and DFT investigation

Decomposition of nuclear magnetic resonance spin–spin coupling constants into active and passive orbital contributions

artículo científico publicado en 2004

Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates

scientific article published on 25 March 2020

Description and recognition of regular and distorted secondary structures in proteins using the automated protein structure analysis method.

artículo científico publicado en 2009

Description of aromaticity with the help of vibrational spectroscopy: anthracene and phenanthrene

artículo científico publicado en 2013

Description of local and global shape properties of protein helices ⬇️

artículo científico publicado el 27 de marzo de 2013

Design of a new warhead for the natural enediyne dynemicin A. An increase of biological activity

artículo científico publicado en 2008

Development and application of the analytical energy gradient for the normalized elimination of the small component method ⬇️

artículo científico publicado el 28 de junio de 2011

Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method

artículo científico publicado en 2012

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

artículo científico publicado en 2016

Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter

artículo científico publicado en 2016

Efficient density-functional theory integrations by locally augmented radial grids

artículo científico publicado en 2007

Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin−Spin Coupling Constants: The FH Molecule

artículo científico publicado en 2005

Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X.

artículo científico publicado en 2012

Evidence for the HOOO(-) anion in the ozonation of 1,3-dioxolanes: hemiortho esters as the primary products

artículo científico publicado en 2002

Experimental and computational study of the ultraviolet photolysis of vinylacetylene. Part II.

artículo científico publicado en 2006

Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene: a computational study. Part I.

artículo científico publicado en 2006

Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants: An Experimental and Quantum Chemical Investigation

article by Vladimír Sychrovský et al published October 2002 in Journal of Physical Chemistry

Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation.

artículo científico publicado en 2016

Finding the transition state of quasi-barrierless reactions by a growing string method for newton trajectories: application to the dissociation of methylenecyclopropene and cyclopropane

artículo científico publicado en 2007

From strong to weak NF bonds: on the design of a new class of fluorinating agents

article by Dani Setiawan et al published 7 October 2018 in Physical Chemistry Chemical Physics

General and Theoretical Aspects of the Cyclopropyl Group

Generalization of the Tolman electronic parameter: the metal-ligand electronic parameter and the intrinsic strength of the metal-ligand bond

artículo científico publicado en 2017

Hemiortho esters and hydrotrioxides as the primary products in the low-temperature ozonation of cyclic acetals: an experimental and theoretical investigation

artículo científico publicado en 2004

Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides

artículo científico publicado en 2015

Identification of the Strongest Bonds in Chemistry

artículo científico publicado en 2013

In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems

scientific article published on 28 February 2019

Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism

artículo científico publicado en 2004

Light noble gas chemistry: structures, stabilities, and bonding of helium, neon, and argon compounds

scholarly article by Gernot Frenking et al published May 1990 in Journal of the American Chemical Society

Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: an experimental and theoretical investigation

artículo científico publicado en 2003

New Way of Describing Static and Dynamic Deformations of the Jahn–Teller Type in Ring Molecules ⬇️

artículo científico publicado el 21 de julio de 2011

New approach to Tolman's electronic parameter based on local vibrational modes

artículo científico publicado en 2013

On the importance of size-consistency corrections in semiempirical MNDOC calculations

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: analysis of basic electronic effects

scientific article published on 01 December 2004

Peculiar structure of the HOOO(-) anion

artículo científico publicado en 2002

Preface: 25th Austin Symposium on Molecular Structure and Dynamics

artículo científico publicado en 2015

Pros and cons of σ -aromaticity

Pseudorotational landscape of seven-membered rings: the most stable chair and twist-boat conformers of ε-caprolactone

artículo científico publicado en 2014

Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy

artículo científico publicado en 2016

Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy

artículo científico publicado en 2016

Quantitative assessment of the multiplicity of carbon-halogen bonds: carbenium and halonium ions with F, Cl, Br, and I.

artículo científico publicado en 2014

Quantum Chemical Descriptions of FOOF: The Unsolved Problem of Predicting Its Equilibrium Geometry

article published in 2001

Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond

artículo científico publicado en 2015

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis

artículo científico publicado en 2018

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme ⬇️

artículo científico publicado el 28 de agosto de 2012

Relating normal vibrational modes to local vibrational modes: benzene and naphthalene ⬇️

artículo científico publicado el 21 de diciembre de 2012

Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism ⬇️

artículo científico publicado el 7 de agosto de 2012

Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory

scientific article published on 01 September 2004

Removal of Mercury from the Environment: A Quantum-Chemical Study with the Normalized Elimination of the Small Component Method ⬇️

artículo científico publicado el 12 de febrero de 2013

Removal of selenite from water using a synthetic dithiolate: an experimental and quantum chemical investigation

artículo científico publicado en 2014

Revision of the dissociation energies of mercury chalcogenides--unusual types of mercury bonding

scientific article published on 01 October 2004

Solving the Pericyclic-Pseudopericyclic Puzzle in the Ring-Closure Reactions of 1,2,4,6-Heptatetraene Derivatives

artículo científico publicado en 2015

Spin-orbit coupling calculations with the two-component normalized elimination of the small component method ⬇️

artículo científico publicado el 7 de julio de 2013

Strength of the pnicogen bond in complexes involving group Va elements N, P, and As.

artículo científico publicado en 2014

Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

article

Structure determination of chiral sulfoxide in diastereomeric bicalutamide derivatives.

artículo científico publicado en 2009

Systematic strategy for decoding the NMR spin-spin coupling mechanism: the J-OC-PSP method

scientific article published on 01 October 2004

The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy.

artículo científico publicado en 2017

The Peculiar Role of the Au3 Unit in Aum Clusters: σ-Aromaticity of the Au5Zn+ Ion.

artículo científico publicado en 2017

The Reactivity of Calicheamicin γ1I in the Minor Groove of DNA: The Decisive Role of the Environment

artículo científico publicado en 2007

The chemistry of the noble gas elements helium, neon, and argon — Experimental facts and theoretical predictions

scholarly article by Gernot Frenking & Dieter Cremer published 1990 in Structure and Bonding

The impact of the self-interaction error on the density functional theory description of dissociating radical cations: ionic and covalent dissociation limits

artículo científico publicado en 2004

The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory

artículo científico publicado en 2016

The ozonation of silanes and germanes: an experimental and theoretical investigation.

artículo científico publicado en 2006

The role of the HOOO(-) anion in the ozonation of alcohols: large differences in the gas-phase and in the solution-phase mechanism

artículo científico publicado en 2003

The structures of m-benzyne and tetrafluoro-m-benzyne

artículo científico publicado en 2005

Theoretical Investigations on the Valence Tautomerism between 1,6-Methanol[10]annulene and Tricyclo[4.4.1.01,6]undeca-2,4,7,9-tetraene

Theoretical determination of molecular structure and conformation

Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic?

Trishomocyclopropenylium Cations. Structure, Stability, Magnetic Properties, and Rearrangement Possibilities ⬇️

artículo científico publicado el 19 de abril de 1996

Unusual long-range spin-spin coupling in fluorinated polyenes: a mechanistic analysis

artículo científico publicado en 2007

Vibrational spectrum of m-benzyne: a matrix isolation and computational study.

artículo científico publicado en 2002

p-Benzyne

scientific article published on 01 April 1998

Lista de obras de Dieter Cremer

11,11-dimethyl-1,6-methano[10]annulene--an annulene with an ultralong CC bond or a fluxional molecule?

2,4-Didehydrophenol — erster IR-spektroskopischer Nachweis einesmeta-Arins

A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach

A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA

A Reaction Valley Investigation of the Cycloaddition of 1,3-Dipoles with the Dipolarophiles Ethene and Acetylene - Solution of a Mechanistic Puzzle

A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian--formulation and applications

Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation

An efficient algorithm for the density-functional theory treatment of dispersion interactions

Analysis of long-range NMR spin-spin coupling in polyenes and the pi-mechanism

Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins

Analysis of the NMR through-space coupling mechanism between 19F atoms

Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism

Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism ⬇️

Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method ⬇️

Analytical energy gradient for the two-component normalized elimination of the small component method

Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density

B-H···π Interaction: A New Type of Nonclassical Hydrogen Bonding

Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory

Bonding in mercury-alkali molecules: Orbital-driven van der Waals complexes

C2 in a Box: Determining Its Intrinsic Bond Strength for the X(1)Σg(+) Ground State

Calculation and analysis of NMR spin-spin coupling constants

Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants?

Cesium fluoride and tetra-n-butylammonium fluoride mediated 1,4-N-->O shift of disubstituted phenyl ring of a bicalutamide derivative

Characterization of CF bonds with multiple-bond character: bond lengths, stretching force constants, and bond dissociation energies

Characterizing Chemical Similarity with Vibrational Spectroscopy: New Insights into the Substituent Effects in Monosubstituted Benzenes.

Chiral Discrimination by Vibrational Spectroscopy Utilizing Local Modes ⬇️

Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules

Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States

Computer Design of Anticancer Drugs. A New Enediyne Warhead†

Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory

Correction to Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter.

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.

Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane — a CCSD(T), MR-AQCC and DFT investigation

Decomposition of nuclear magnetic resonance spin–spin coupling constants into active and passive orbital contributions

Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes - A Conceptual Extension of Cremer-Pople Puckering Coordinates

Description and recognition of regular and distorted secondary structures in proteins using the automated protein structure analysis method.

Description of aromaticity with the help of vibrational spectroscopy: anthracene and phenanthrene

Description of local and global shape properties of protein helices ⬇️

Design of a new warhead for the natural enediyne dynemicin A. An increase of biological activity

Development and application of the analytical energy gradient for the normalized elimination of the small component method ⬇️

Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter

Efficient density-functional theory integrations by locally augmented radial grids

Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin−Spin Coupling Constants: The FH Molecule

Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X.

Evidence for the HOOO(-) anion in the ozonation of 1,3-dioxolanes: hemiortho esters as the primary products

Experimental and computational study of the ultraviolet photolysis of vinylacetylene. Part II.

Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene: a computational study. Part I.

Exploring the Structure of a DNA Hairpin with the Help of NMR Spin−Spin Coupling Constants: An Experimental and Quantum Chemical Investigation

Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation.

Finding the transition state of quasi-barrierless reactions by a growing string method for newton trajectories: application to the dissociation of methylenecyclopropene and cyclopropane

From strong to weak NF bonds: on the design of a new class of fluorinating agents

General and Theoretical Aspects of the Cyclopropyl Group

Generalization of the Tolman electronic parameter: the metal-ligand electronic parameter and the intrinsic strength of the metal-ligand bond

Hemiortho esters and hydrotrioxides as the primary products in the low-temperature ozonation of cyclic acetals: an experimental and theoretical investigation

Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides

Identification of the Strongest Bonds in Chemistry

In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems

Investigation of the NMR spin-spin coupling constants across the hydrogen bonds in ubiquitin: the nature of the hydrogen bond as reflected by the coupling mechanism

Light noble gas chemistry: structures, stabilities, and bonding of helium, neon, and argon compounds

Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: an experimental and theoretical investigation

New Way of Describing Static and Dynamic Deformations of the Jahn–Teller Type in Ring Molecules ⬇️

New approach to Tolman's electronic parameter based on local vibrational modes

On the importance of size-consistency corrections in semiempirical MNDOC calculations

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: analysis of basic electronic effects

Peculiar structure of the HOOO(-) anion

Preface: 25th Austin Symposium on Molecular Structure and Dynamics

Pros and cons of σ -aromaticity

Pseudorotational landscape of seven-membered rings: the most stable chair and twist-boat conformers of ε-caprolactone

Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy

Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy

Quantitative assessment of the multiplicity of carbon-halogen bonds: carbenium and halonium ions with F, Cl, Br, and I.

Quantum Chemical Descriptions of FOOF: The Unsolved Problem of Predicting Its Equilibrium Geometry