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Lista de obras de Markus Reiher

(N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazoline) ligands: A theoretical and experimental study

article published in 2008

A C2v-Symmetric Barbaralane

artículo científico publicado en 2002

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure ⬇️

artículo científico publicado el 19 de agosto de 2010

A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions ⬇️

artículo científico publicado en 2016

A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes

artículo científico publicado en 2004

A Quantum-Chemical Study of Dinitrogen Reduction at Mononuclear Iron–Sulfur Complexes with Hints to the Mechanism of Nitrogenase

artículo científico publicado en 2002

A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst

scholarly article by Stephan Schenk et al published 11 May 2009 in Chemistry—A European Journal

A Theoretical Challenge: Transition-Metal Compounds

A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites

A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations

article

A comparative study of finite nucleus models for low-lying states of few-electron high- Z atoms

A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

article

A nickel hydride complex in the active site of methyl-coenzyme m reductase: implications for the catalytic cycle

artículo científico publicado en 2008

A quantum chemical study on the stability of [3n]-allenophanes (n = 2–4)

A stable phosphanyl phosphaketene and its reactivity

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

article

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies ⬇️

artículo científico publicado en 2016

Accurate ab Initio Spin Densities

artículo científico publicado en 2012

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

article by Samuel Fux et al published 28 April 2010 in Journal of Chemical Physics

Activation barriers of oxygen transformation at the active site of [FeFe] hydrogenases

artículo científico publicado en 2014

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

artículo científico publicado en 2013

An efficient matrix product operator representation of the quantum chemical Hamiltonian ⬇️

artículo científico publicado en 2015

An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

scientific article published on 01 January 2011

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

article

Analysis of differences in oxygen sensitivity of Fe-S clusters

artículo científico publicado en 2013

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

article

Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations

artículo científico publicado en 2009

Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

article

Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials

Analytic high-order Douglas-Kroll-Hess electric field gradients

Analytical local electron-electron interaction model potentials for atoms

Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method

scientific article published on 20 November 2019

Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set

article by Oliver Salomon et al published 8 September 2002 in Journal of Chemical Physics

Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations

article

Automated Construction of Quantum–Classical Hybrid Models

artículo científico publicado en 2021

Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes ⬇️

artículo científico publicado en 2017

Automated Selection of Active Orbital Spaces ⬇️

Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations

article

Basis set representation of the electron density at an atomic nucleus

Binding H2, N2, H−, and BH3 to Transition-Metal Sulfur Sites: Synthesis and Properties of[Ru(L)(PR3)(‘N2Me2S2’)] Complexes (L=η2-H2, H−, BH3; R=Cy,iPr)

Binding N2, N2H2, N2H4, and NH3 to Transition-Metal Sulfur Sites: Modeling Potential Intermediates of Biological N2 Fixation

article published in 2004

Binding of Reactive Oxygen Species at Fe-S Cubane Clusters

artículo científico publicado en 2015

Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent and Tetravalent Oxidation States†

scholarly article by Wolfgang W. Schoeller et al published January 1999 in Inorganic Chemistry

Calculated Raman optical activity signatures of tryptophan side chains

artículo científico publicado en 2008

Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose.

artículo científico publicado en 2009

Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen.

artículo científico publicado en 2016

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

artículo científico publicado en 2018

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

article

Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine

artículo científico publicado en 2006

Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes.

artículo científico publicado en 2005

Catalytic synthesis of vinylphosphanes via calcium-mediated intermolecular hydrophosphanylation of alkynes and butadiynes

Chapter 11 Two-component methods and the generalised Douglas-Kroll transformation

Characteristic Raman optical activity signatures of protein β-sheets

artículo científico publicado en 2013

Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas Phase

scholarly article by Thomas B. Adler et al published 19 May 2006 in Angewandte Chemie International Edition

Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper Superoxo Complex

article

Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)]

article

Communication: four-component density matrix renormalization group

artículo científico publicado en 2014

Comparative analysis of local spin definitions

article

Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

artículo científico publicado en 2005

Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. I. Observation of the Mg(3pσ)Ar+ B+ state and determination of its structure and dynamics

scientific article published on 01 August 2020

Complete-graph tensor network states: a new fermionic wave function ansatz for molecules

article by Konrad H Marti et al published 5 October 2010 in New Journal of Physics

Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation

Construction of CASCI-type wave functions for very large active spaces

artículo científico publicado en 2011

Construction of environment states in quantum-chemical density-matrix renormalization group calculations

artículo científico publicado en 2006

Context-Driven Exploration of Complex Chemical Reaction Networks

artículo científico publicado en 2017

Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings

Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

article

Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of Csp3 -H Bonds.

artículo científico publicado en 2017

Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase

artículo científico publicado en 2008

Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

scientific article published on 05 June 2019

Correction to Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase

scholarly article published in Inorganic Chemistry

Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose”

scholarly article published in Journal of Physical Chemistry A

Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

artículo científico publicado en 2015

Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas–Kroll transformation

Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods

article published in 2002

DMRG control using an automated Richardson-type error protocol

Decomposition of density matrix renormalization group states into a Slater determinant basis

artículo científico publicado en 2007

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

artículo científico publicado en 2008

Density matrix renormalization group with efficient dynamical electron correlation through range separation ⬇️

Determining factors for the accuracy of DMRG in chemistry

artículo científico publicado en 2014

Dinuclear Diazene Iron and Ruthenium Complexes as Models for Studying Nitrogenase Activity

artículo científico publicado en 2001

Direct targeting of adsorbate vibrations with mode-tracking

article

Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages.

artículo científico publicado en 2017

Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry

Editorial: Recent Progress in Theoretical and Computational Chemistry

Effect of Chelate Ring Size in Iron(II) Isothiocyanato Complexes with Tetradentate Tripyridyl-alkylamine Ligands on Spin Crossover Properties

Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory

Electric-field effects on the [FeFe]-hydrogenase active site

artículo científico publicado en 2013

Electromagnetic fields in relativistic one-particle equations

Electron Density in Quantum Theory

Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations

article published in 2013

Elucidating reaction mechanisms on quantum computers

artículo científico publicado en 2017

Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation

Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

artículo científico publicado en 2010

Entanglement Measures for Single- and Multireference Correlation Effects

article by Katharina Boguslawski et al published 12 October 2012 in Journal of Physical Chemistry Letters

Erratum: "Density matrix renormalization group with efficient dynamical electron correlation through range separation" [J. Chem. Phys. 142, 224108 (2015)]

scientific article published on 01 April 2020

Erratum: "Generalized elimination of the global translation from explicitly correlated Gaussian functions" [J. Chem. Phys. 148, 084112 (2018)]

scientific article published on 01 July 2019

Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)].

artículo científico publicado en 2015

Error Assessment of Computational Models in Chemistry ⬇️

artículo científico publicado en 2017

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen)2(NCS)2Complexes: Results Obtained by IR and Raman Spectroscopy and DFT Calculations

article

Exact decoupling of the Dirac Hamiltonian. I. General theory

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order

artículo científico publicado en 2004

Exact decoupling of the Dirac Hamiltonian. III. Molecular properties

Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order

artículo científico publicado en 2006

Exact decoupling of the relativistic Fock operator

article

Excited-State DMRG Made Simple with FEAST

artículo científico publicado en 2021

Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators

artículo científico publicado en 2022

Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations

artículo científico publicado en 2018

Exploration of Reaction Pathways and Chemical Transformation Networks

artículo científico publicado en 2018

Extracting elements of molecular structure from the all-particle wave function

artículo científico publicado en 2011

Facile Synthesis and Theoretical Conformation Analysis of a Triazine-Based Double-Decker Rotor Molecule with Three Anthracene Blades

article

Finding a needle in a haystack: direct determination of vibrational signatures in complex systems

article

First-Principles Approach to Vibrational Spectroscopy of Biomolecules

article

First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand

First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand

artículo científico publicado en 2008

Fluorescence kinetics of aqueous solutions of tetracycline and its complexes with Mg2+ and Ca2+.

artículo científico publicado en 2003

Formation of a Nickel−Methyl Species in Methyl-Coenzyme M Reductase, an Enzyme Catalyzing Methane Formation

article

Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration

artículo científico publicado en 2013

From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View of Atomic Structure Theory

Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins

artículo científico publicado en 2008

Gaussian Process-Based Refinement of Dispersion Corrections

artículo científico publicado en 2019

Generalized elimination of the global translation from explicitly correlated Gaussian functions

artículo científico publicado en 2018

Generation of potential energy surfaces in high dimensions and their haptic exploration

artículo científico publicado en 2011

Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts ⬇️

H3 + as a five-body problem described with explicitly correlated Gaussian basis sets

artículo científico publicado en 2019

Haptic quantum chemistry

scholarly article by Konrad H. Marti & Markus Reiher published October 2009 in Journal of Computational Chemistry

Hardware efficient quantum algorithms for vibrational structure calculations

artículo científico publicado en 2020

Heavy Grignard reagents: challenges and possibilities of aryl alkaline earth metal compounds

artículo científico publicado en 2007

Heuristics-Guided Exploration of Reaction Mechanisms ⬇️

artículo científico publicado en 2015

How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?

How Small Amounts of Impurities Are Sufficient to Catalyze the Interconversion of Carbonyl Compounds and Iminium Ions, or Is There a Metathesis through 1,3-Oxazetidinium Ions? Experiments, Speculations, and Calculations

scholarly article by Dieter Seebach et al published September 2014 in Helvetica Chimica Acta

Hydrogen Spillover to Nonreducible Supports

Hydrogen-Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno-Acetylenic Cage Receptors

artículo científico publicado en 2018

Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling ⬇️

article

Hydrogenases and oxygen

article published in 2012

Identifying Protein β-Turns with Vibrational Raman Optical Activity ⬇️

artículo científico publicado el 22 de marzo de 2011

Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra

article

Important for the Definition of Terminology in Computational Chemistry

scholarly article by Markus Reiher published 8 September 2008 in Angewandte Chemie International Edition

Inaccessibility of the μ-hydride species in [FeFe] hydrogenases

article

Integrated Reaction Path Processing from Sampled Structure Sequences

artículo científico publicado en 2018

Intensity Tracking for Vibrational Spectra of Large Molecules

article

Intensity tracking for theoretical infrared spectroscopy of large molecules

artículo científico publicado en 2009

Intensity-carrying modes in Raman and Raman optical activity spectroscopy.

artículo científico publicado en 2009

Interactive chemical reactivity exploration ⬇️

artículo científico publicado en 2014

Intrinsic dinitrogen activation at bare metal atoms

artículo científico publicado en 2006

Inverse quantum chemistry: Concepts and strategies for rational compound design ⬇️

article

Investigation of the low-spin to high-spin transition in a novel [Fe(pmea)(NCS)2] complex by IR and Raman spectroscopy and DFT calculations

Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules

article

Kinetic Modeling of Hydrogen Conversion at [Fe] Hydrogenase Active-Site Models

article

Kinetic consequences of introducing a proximal selenocysteine ligand into cytochrome P450cam

artículo científico publicado en 2015

Kooperative Licht-aktivierte Iod- und Photoredox-Katalyse zur Aminierung von Csp3 -H-Bindungen

article published in 2017

Large-Scale Quantum Dynamics with Matrix Product States

artículo científico publicado en 2019

Ligands for dinitrogen fixation at Schrock-type catalysts

artículo científico publicado en 2009

Local relativistic exact decoupling

artículo científico publicado en 2012

Local spin analysis and chemical bonding

artículo científico publicado en 2013

Localizing normal modes in large molecules

artículo científico publicado en 2009

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

artículo científico publicado en 2012

MOLCAS 7: the next generation

artículo científico publicado en 2010

Measuring multi-configurational character by orbital entanglement

article published in 2017

Mechanism Deduction from Noisy Chemical Reaction Networks

artículo científico publicado en 2018

Mechanistic Consequences of Chelate Ligand Stabilization on Nitrogen Fixation by Yandulov–Schrock-Type Complexes

Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me2S2)}2], the first dinuclear example

Milde Stickstofffixierung:Was sagt die Theorie?

Minimum Energy Paths and Transition States by Curve Optimization

artículo científico publicado en 2018

Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires

article

Mode-tracking based stationary-point optimization ⬇️

artículo científico publicado en 2015

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

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

artículo científico publicado en 2015

Molecular Propensity as a Driver for Explorative Reactivity Studies ⬇️

artículo científico publicado en 2016

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation ⬇️

artículo científico publicado el 14 de julio de 2012

Multiconfigurational Effects in Theoretical Resonance Raman Spectra

artículo científico publicado en 2016

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group ⬇️

artículo científico publicado en 2017

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

article

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation ⬇️

artículo científico publicado en 2016

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals ⬇️

artículo científico publicado en 2014

New electron correlation theories for transition metal chemistry

scientific article published on 13 January 2011

New methods: general discussion.

artículo científico publicado en 2016

Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes

scholarly article by Boris Le Guennic et al published 9 December 2005 in Chemistry—A European Journal

Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols

artículo científico publicado en 2015

Nuclear Quadrupole Moment of119Sn

Nuclear-electronic all-particle density matrix renormalization group

artículo científico publicado en 2020

On the R-dependence of the spin-orbit coupling constant: Potential energy functions of Xe2+ by high-resolution photoelectron spectroscopy and ab initio quantum chemistry

scholarly article by O. Zehnder et al published 21 June 2008 in Journal of Chemical Physics

On the definition of local spin in relativistic and nonrelativistic quantum chemistry

artículo científico publicado en 2007

On the emergence of molecular structure

OpenMolcas: From Source Code to Insight

artículo científico publicado en 2019

Optimization of highly excited matrix product states with an application to vibrational spectroscopy

artículo científico publicado en 2019

Optimized unrestricted Kohn–Sham potentials from ab initio spin densities ⬇️

artículo científico publicado el 28 de enero de 2013

Orbital Entanglement in Bond-Formation Processes

artículo científico publicado en 2013

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

artículo científico publicado en 2015

Organofluorosilanes as model compounds for 18F-labeled silicon-based PET tracers and their hydrolytic stability: experimental data and theoretical calculations (PET = positron emission tomography).

artículo científico publicado en 2009

Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase

Polarizable Embedding Density Matrix Renormalization Group ⬇️

artículo científico publicado en 2016

Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes

scholarly article by Sandra Luber & Markus Reiher published 18 May 2010 in ChemPhysChem

Predictors for gases of high electrical strength

Properties of WAu12

article

QM/MM vibrational mode tracking

artículo científico publicado en 2008

QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES

article

Quantum Chemical Calculation of Raman Intensities for Large Molecules: The Photoisomerization of [{Fe‘S4’(PR3)}2(N2H2)] (‘S4’2−= 1,2-bis(2-Mercaptophenylthio)-Ethane(2−))

article by Markus Reiher et al published February 2003 in Zeitschrift fuer Physikalische Chemie

Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models

artículo científico publicado en 2017

Quantum Proton Effects from Density Matrix Renormalization Group Calculations

artículo científico publicado en 2022

Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene

article

Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds ⬇️

article

Quantum system partitioning at the single-particle level

artículo científico publicado en 2018

Quantum-information analysis of electronic states of different molecular structures

article

Raman optical activity spectra of chiral transition metal complexes

Real-time feedback from iterative electronic structure calculations ⬇️

artículo científico publicado en 2015

Real-time quantum chemistry

scholarly article by Moritz P. Haag & Markus Reiher published 12 October 2012 in International Journal of Quantum Chemistry

Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes.

artículo científico publicado en 2017

Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Regioselectivity of H cluster oxidation

artículo científico publicado en 2011

Regular no-pair Dirac operators: Numerical study of the convergence of high-order Douglas–Kroll–Hess transformations

Relativistic DMRG calculations on the curve crossing of cesium hydride

article by Gerrit Moritz et al published 8 November 2005 in Journal of Chemical Physics

Relativistic Douglas-Kroll-Hess theory

Relativistic Effects on the Topology of the Electron Density

article

Relativistic effects on the Fukui function

Relativistic kinetic-balance condition for explicitly correlated basis functions ⬇️

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra

artículo científico publicado en 2008

Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models

artículo científico publicado en 2017

Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” [J. Chem. Phys. 135, 027101 (2011)]

article

Restrained optimization of broken-symmetry determinants

article by Carmen Herrmann et al published 2009 in International Journal of Quantum Chemistry

Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis

scholarly article by Tamara Husch et al published October 2017 in Helvetica Chimica Acta

Second-Order Self-Consistent-Field Density-Matrix Renormalization Group

artículo científico publicado en 2017

Selection of active spaces for multiconfigurational wavefunctions

article published in 2015

Selective calculation of high-intensity vibrations in molecular resonance Raman spectra

artículo científico publicado en 2008

Self-Parametrizing System-Focused Atomistic Models

artículo científico publicado en 2020

Self-adaptive tensor network states with multi-site correlators

artículo científico publicado en 2017

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment ⬇️

artículo científico publicado en 2015

Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock and MCSCF calculations of atomic structures: I. Theoretical considerations

Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions

Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation

scientific article published on 30 March 2020

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

Silyl group migration in a P-silylated phosphonium ylide derived from dppm — A combined experimental and theoretical study

Solvation Free Energies in Subsystem Density Functional Theory

artículo científico publicado en 2022

Special issue on quantum information in chemistry

Spin Interactions in Cluster Chemistry

article published in 2010

Spin in density-functional theory

article published in 2012

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site

Spin-adapted matrix product states and operators ⬇️

artículo científico publicado en 2016

Spin–Orbit Coupling and Potential Energy Functions of Ar2+ and Kr2+ by High-Resolution Photoelectron Spectroscopy and ab Initio Quantum Chemistry

scholarly article by R. Mastalerz et al published 11 May 2012 in Journal of Chemical Theory and Computation

Spin–Spin interactions in polynuclear transition-metal complexes

Stabilization of activated fragments by shell-wise construction of an embedding environment

artículo científico publicado en 2017

Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies

article

Stable "inverse" sandwich complex with unprecedented organocalcium(I): crystal structures of [(thf)(2)Mg(Br)-C(6)H(2)-2,4,6-Ph(3)] and [(thf)(3)Ca{mu-C(6)H(3)-1,3,5-Ph(3)}Ca(thf)(3)].

artículo científico publicado en 2009

Statistical Analysis of Semiclassical Dispersion Corrections

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy ⬇️

artículo científico publicado en 2017

Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions - a Survey

Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects

article

Structure-Property Relationships of Fe4S4Clusters

artículo científico publicado en 2013

Studies toward the development of new silicon-containing building blocks for the direct (18)F-labeling of peptides

artículo científico publicado en 2013

Studying chemical reactivity in a virtual environment

artículo científico publicado en 2014

Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States

Syntheses ofN-(Diphenylphosphanyl)-2-pyridylmethylamine and Its Use as a Ligand in Magnesium and Zinc Complexes

scholarly article by Dirk Olbert et al published May 2007 in Journal of inorganic and general chemistry

Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[N-(diphenylphosphanyl)(2-pyridylmethyl)amide]

Synthesis of chiral self-assembling rhombs and their characterization in solution, in the gas phase, and at the liquid-solid interface

artículo científico publicado en 2005

Synthesis, Structures, and Magnetic Properties ofN-Trialkylsilyl-8-amidoquinoline Complexes of Chromium, Manganese, Iron, and Cobalt as well as of Wheel-Like Hexanuclear Iron(II) and Manganese(II) Bis(8-amidoquinoline)

scholarly article by Astrid Malassa et al published April 2010 in European Journal of Inorganic Chemistry

Systematic Error Estimation for Chemical Reaction Energies ⬇️

artículo científico publicado en 2016

Systematic dependence of transition-metal coordination energies on density-functional parametrizations

Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling

artículo científico publicado en 2020

THF Solvates of Extremely Soluble Bis(2,4,6-trimethylphenyl)calcium and Tris(2,6-dimethoxyphenyl)dicalcium Iodide

scholarly article by Reinald Fischer et al published 26 February 2007 in Angewandte Chemie International Edition

Tailored coupled cluster theory in varying correlation regimes

scientific article published on 01 December 2020

Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signatures.

artículo científico publicado en 2011

Tensor network states with three-site correlators ⬇️

Tetracycline and derivatives—assignment of IR and Raman spectra via DFT calculations

The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation

artículo científico publicado en 2005

The Delicate Balance of Static and Dynamic Electron Correlation ⬇️

artículo científico publicado en 2016

The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

scholarly article by Konrad Heinrich Marti & Markus Reiher published April 2010 in Zeitschrift fuer Physikalische Chemie

The Douglas–Kroll–Hess electron density at an atomic nucleus

The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study

The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy

article

The Matter Simulation (R)evolution.

artículo científico publicado en 2018

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

artículo científico publicado en 2023

The Shell Structure of Atoms

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

artículo científico publicado en 2020

The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms

scientific article published on 01 December 2019

The gas-phase route from Cp*2P6 to neutral hexaphosphorus

artículo científico publicado en 2002

The generalized Douglas–Kroll transformation

The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters

artículo científico publicado en 2002

The transferability limits of static benchmarks

scientific article published in 2022

Theoretical 57Fe Mössbauer spectroscopy for structure elucidation of [Fe] hydrogenase active site intermediates

artículo científico publicado en 2013

Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions

Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase

Theoretical Study of the Fe(phen)2(NCS)2Spin-Crossover Complex with Reparametrized Density Functionals

artículo científico publicado en 2002

Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes

Theoretische Chemie 2002

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

article

Total Synthesis and Detection of the Bilirubin Oxidation Product (Z)-2-(3-Ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)ethanamide (Z-BOX A)

artículo científico publicado en 2013

Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

scientific article published on 18 April 2019

Transcorrelated density matrix renormalization group

scientific article published on 01 October 2020

Trinuclear copper(II) complexes derived from Schiff-base ligands based on a 6-amino-6-deoxyglucopyranoside: structural and magnetic characterization

artículo científico publicado en 2006

Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects

Uncertainty quantification for quantum chemical models of complex reaction networks

artículo científico publicado en 2016

Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy

artículo científico publicado en 2009

Understanding the template preorganization step of an artificial arginine receptor

artículo científico publicado en 2005

Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO

article published in 2014

Vibrational Density Matrix Renormalization Group

artículo científico publicado en 2017

Vibrational center-ligand couplings in transition metal complexes

artículo científico publicado en 2004

Wasserstoffbrücken-Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno-acetylenischen Käfigrezeptoren

Welche Bedeutung haben Theoretische Konzepte in der Chemie?

autoCAS: A Program for Fully Automated Multiconfigurational Calculations

artículo científico publicado en 2019

σ-Donor and π-Acceptor Stacking Interactions in atrans-2-Linked C60–Cobalt(II) Tetraphenylporphyrin Diad

scholarly article by Jörg Dannhäuser et al published 12 May 2006 in Angewandte Chemie International Edition

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