Markus Reiher

Markus Reiher's AcademicInfluence.com Rankings

Markus Reiher

Chemistry

#2553

World Rank

#3476

Historical Rank

Quantum Chemistry

#31

World Rank

#31

Historical Rank

chemistry Degrees

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Chemistry

Markus Reiher's Degrees

PhD Chemistry University of Zurich
Masters Chemistry University of Zurich
Bachelors Chemistry University of Zurich

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Markus Reiher's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

MOLCAS 7: The Next Generation (2010) (1341)
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table (2016) (1089)
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity (2001) (1034)
The generalized Douglas–Kroll transformation (2002) (535)
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order. (2004) (479)
Elucidating reaction mechanisms on quantum computers (2016) (443)
OpenMolcas: From source code to insight. (2019) (421)
Assertion and validation of the performance of the B3LYP* functional for the first transition metal row and the G2 test set (2002) (417)
Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene (2002) (405)
Exact decoupling of the Dirac Hamiltonian. I. General theory. (2004) (386)
Theoretical study of the Fe(phen)(2)(NCS)(2) spin-crossover complex with reparametrized density functionals. (2002) (331)
Relativistic Quantum Chemistry (2009) (216)
Automated Selection of Active Orbital Spaces. (2016) (204)
Exact decoupling of the relativistic Fock operator (2012) (197)
Spin in density‐functional theory (2012) (187)
Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science (2009) (180)
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry (2006) (172)
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. (2010) (161)
Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters. (2008) (158)
The Density Matrix Renormalization Group Algorithm in Quantum Chemistry (2010) (155)
The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters. (2002) (151)
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals. (2014) (151)
Modern quantum chemistry with [Open]Molcas. (2020) (146)
Cooperative Light‐Activated Iodine and Photoredox Catalysis for the Amination of Csp3 −H Bonds (2017) (141)
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. (2013) (133)
Combined spectroscopic and theoretical evidence for a persistent end-on copper superoxo complex. (2004) (133)
Quantum-information analysis of electronic states of different molecular structures (2010) (131)
Entanglement Measures for Single- and Multireference Correlation Effects. (2012) (130)
Heavy Grignard reagents: challenges and possibilities of aryl alkaline earth metal compounds. (2007) (126)
New electron correlation theories for transition metal chemistry. (2011) (119)
Localizing normal modes in large molecules. (2009) (118)
An efficient matrix product operator representation of the quantum chemical Hamiltonian. (2015) (117)
Relativistic Douglas–Kroll–Hess theory (2012) (115)
Exploration of Reaction Pathways and Chemical Transformation Networks. (2018) (114)
Comparison of density functionals for differences between the high- (5T2g) and low- (1A1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)('NHS4')]. (2005) (113)
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)]. (2009) (113)
Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings. (2005) (112)
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges. (2019) (109)
Heuristics-Guided Exploration of Reaction Mechanisms. (2015) (108)
The Matter Simulation (R)evolution (2018) (99)
Estimation of the vibrational contribution to the entropy change associated with the low- to high-spin transition in Fe(phen)2(NCS)2 complexes: Results obtained by IR and Raman spectroscopy and DFT calculations (2002) (96)
First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligand. (2008) (96)
Quantum computing enhanced computational catalysis (2020) (93)
A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes (2003) (90)
Orbital Entanglement in Bond-Formation Processes. (2013) (88)
Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes. (2011) (86)
Hydrogenases and oxygen (2012) (86)
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation. (2015) (85)
Intrinsic dinitrogen activation at bare metal atoms. (2006) (83)
Density matrix renormalization group with efficient dynamical electron correlation through range separation. (2015) (83)
Basis set and density functional dependence of vibrational Raman optical activity calculations. (2005) (82)
Complete-graph tensor network states: a new fermionic wave function ansatz for molecules (2010) (81)
Comparative analysis of local spin definitions. (2005) (80)
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group (2016) (78)
Selection of active spaces for multiconfigurational wavefunctions. (2015) (78)
Decomposition of density matrix renormalization group states into a Slater determinant basis. (2007) (76)
Properties of WAu12 (2004) (76)
Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations (2004) (75)
Theoretical study of catalytic dinitrogen reduction under mild conditions. (2005) (75)
Tetracycline and derivatives—assignment of IR and Raman spectra via DFT calculations (2003) (74)
Local relativistic exact decoupling. (2012) (74)
Exact decoupling of the Dirac Hamiltonian. III. Molecular properties. (2006) (73)
Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. (2005) (72)
Spin-adapted matrix product states and operators. (2016) (71)
Gas-phase C-H and N-H bond activation by a high valent nitrido-iron dication and NH-transfer to activated olefins. (2008) (71)
Binding N2, N2H2, N2H4, and NH3 to transition-metal sulfur sites: modeling potential intermediates of biological N2 fixation. (2004) (69)
Context-Driven Exploration of Complex Chemical Reaction Networks. (2017) (69)
Accurate ab Initio Spin Densities (2012) (69)
Theoretical Raman optical activity study of the beta domain of rat metallothionein. (2010) (68)
Communication: four-component density matrix renormalization group. (2013) (67)
Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation (2018) (67)
Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds (2008) (67)
The Delicate Balance of Static and Dynamic Electron Correlation. (2016) (66)
Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations. (2009) (66)
Systematic Error Estimation for Chemical Reaction Energies. (2016) (66)
The Exploration of Chemical Reaction Networks. (2019) (66)
Capture and characterization of a reactive haem–carbenoid complex in an artificial metalloenzyme (2018) (65)
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes. (2018) (65)
Relativistic DMRG calculations on the curve crossing of cesium hydride. (2005) (63)
Chirality-induced switch in hydrogen-bond topology: tetrameric methyl lactate clusters in the gas phase. (2006) (63)
Fluorescence kinetics of aqueous solutions of tetracycline and its complexes with Mg2+ and Ca2+. (2003) (62)
Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine. (2006) (62)
Trinuclear copper(II) complexes derived from Schiff-base ligands based on a 6-amino-6-deoxyglucopyranoside: structural and magnetic characterization. (2006) (62)
Atomistic approaches in modern biology : from quantum chemistry to molecular simulations (2007) (61)
Nitrogen fixation under mild ambient conditions: part I--the initial dissociation/association step at molybdenum triamidoamine complexes. (2005) (61)
Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation. (2012) (60)
Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes. (2017) (59)
Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions – a Survey (2013) (58)
Spektroskopischer und theoretischer Nachweis eines beständigen End‐on‐Kupfersuperoxokomplexes (2004) (58)
Uncertainty quantification for quantum chemical models of complex reaction networks. (2016) (58)
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality (2019) (58)
Organofluorosilanes as model compounds for 18F-labeled silicon-based PET tracers and their hydrolytic stability: experimental data and theoretical calculations (PET = positron emission tomography). (2009) (58)
On the definition of local spin in relativistic and nonrelativistic quantum chemistry. (2007) (58)
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury (2011) (58)
Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy. (2009) (56)
Finding a needle in a haystack: direct determination of vibrational signatures in complex systems (2007) (56)
Hydrogen Spillover to Nonreducible Supports (2012) (55)
Raman optical activity spectra of chiral transition metal complexes (2008) (55)
Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order. (2006) (54)
Construction of environment states in quantum-chemical density-matrix renormalization group calculations. (2006) (54)
Large-Scale Quantum Dynamics with Matrix Product States. (2019) (54)
Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols. (2016) (53)
Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory. (2008) (52)
autoCAS: A Program for Fully Automated Multiconfigurational Calculations (2019) (52)
Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects. (2012) (52)
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−)) (2003) (51)
MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations (2012) (51)
Formation of a nickel-methyl species in methyl-coenzyme m reductase, an enzyme catalyzing methane formation. (2007) (51)
Analytic high-order Douglas-Kroll-Hess electric field gradients. (2007) (51)
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes. (2018) (51)
A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structure. (2010) (50)
Ligands for dinitrogen fixation at Schrock-type catalysts. (2009) (50)
Interactive chemical reactivity exploration. (2014) (50)
Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site (2006) (50)
A Theoretical Challenge : Transition-Metal Compounds (2009) (50)
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex (2015) (50)
A nickel hydride complex in the active site of methyl-coenzyme m reductase: implications for the catalytic cycle. (2008) (49)
Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models. (2017) (49)
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group. (2016) (48)
Enhancement and de-enhancement effects in vibrational resonance Raman optical activity. (2010) (48)
Theoretical study of dioxygen induced inhibition of [FeFe]-hydrogenase. (2009) (47)
The first photoexcitation step of ruthenium-based models for artificial photosynthesis highlighted by resonance Raman spectroscopy. (2007) (47)
Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signatures. (2011) (47)
Synthesis of chiral self-assembling rhombs and their characterization in solution, in the gas phase, and at the liquid-solid interface. (2005) (47)
On the emergence of molecular structure (2011) (46)
THF solvates of extremely soluble bis(2,4,6-trimethylphenyl)calcium and tris(2,6-dimethoxyphenyl)dicalcium iodide. (2007) (46)
First-Principles Approach to Vibrational Spectroscopy of Biomolecules (2006) (46)
Kooperative Licht‐aktivierte Iod‐ und Photoredox‐Katalyse zur Aminierung von Csp3 ‐H‐Bindungen (2017) (46)
Inverse quantum chemistry: Concepts and strategies for rational compound design (2014) (45)
Construction of CASCI-type wave functions for very large active spaces. (2011) (45)
Relativistic Effects on the Topology of the Electron Density. (2007) (45)
A stable six-coordinate intermediate in ammonia-dinitrogen exchange at Schrock's molybdenum catalyst. (2009) (45)
Regioselectivity of H Cluster Oxidation (2011) (44)
Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States (2010) (44)
Measuring multi-configurational character by orbital entanglement (2016) (43)
Inaccessibility of the μ-hydride species in [FeFe] hydrogenases (2014) (43)
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 (2001) (43)
Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides. (2011) (42)
A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site (2004) (42)
Predictors for gases of high electrical strength (2013) (42)
Calculated Raman optical activity signatures of tryptophan side chains. (2008) (40)
Hardware efficient quantum algorithms for vibrational structure calculations (2020) (40)
Determining factors for the accuracy of DMRG in chemistry. (2014) (40)
The Douglas-Kroll-Hess electron density at an atomic nucleus (2008) (39)
Atomistic Approaches in Modern Biology (2007) (39)
A stable phosphanyl phosphaketene and its reactivity. (2015) (39)
Isoelectronic Arduengo‐Type Carbene Analogues with the Group IIIa Elements Boron, Aluminum, Gallium, and Indium (1998) (39)
Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds. (2014) (38)
Real‐time quantum chemistry (2012) (38)
Dinuclear diazene iron and ruthenium complexes as models for studying nitrogenase activity. (2001) (38)
Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation. (2004) (37)
Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose. (2009) (37)
Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation (2018) (37)
Intensity tracking for theoretical infrared spectroscopy of large molecules. (2009) (37)
Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra. (2008) (37)
Spin–Spin interactions in polynuclear transition-metal complexes (2008) (36)
From rare gas atoms to fullerenes: spherical aromaticity studied from the point of view of atomic structure theory. (2003) (36)
Intensity-carrying modes in Raman and Raman optical activity spectroscopy. (2009) (36)
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 (2006) (36)
Gaussian Process-Based Refinement of Dispersion Corrections. (2019) (36)
Extracting elements of molecular structure from the all-particle wave function. (2011) (36)
The electronic structure of the tris(ethylene) complexes [M(C2H4)3] (M=Ni, Pd, and Pt): a combined experimental and theoretical study. (2007) (35)
Studying chemical reactivity in a virtual environment. (2014) (35)
The Shell Structure of Atoms. (2008) (35)
A unifying structural and electronic concept for Hmd and [FeFe] hydrogenase active sites. (2010) (35)
Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO. (2013) (34)
Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations (2004) (34)
Selective calculation of high-intensity vibrations in molecular resonance Raman spectra. (2008) (34)
Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods (2002) (33)
Vibrational Density Matrix Renormalization Group. (2017) (33)
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment. (2014) (33)
A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. (2004) (33)
Catalytic synthesis of vinylphosphanes via calcium-mediated intermolecular hydrophosphanylation of alkynes and butadiynes (2011) (32)
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. (2017) (31)
Error Assessment of Computational Models in Chemistry. (2017) (31)
Haptic quantum chemistry (2009) (31)
Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling (2019) (31)
Comprar Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science | Markus Reiher | 9783527312924 | Wiley (2009) (31)
Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me2S2)}2], the first dinuclear example ☆ (2003) (31)
Mechanism Deduction from Noisy Chemical Reaction Networks. (2018) (30)
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy. (2016) (30)
A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. (2016) (30)
Two-component methods and the generalised Douglas–Kroll transformation (2002) (28)
Gradient‐driven molecule construction: An inverse approach applied to the design of small‐molecule fixating catalysts (2014) (28)
Basis set representation of the electron density at an atomic nucleus. (2010) (27)
Local spin analysis and chemical bonding. (2013) (27)
Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra (2008) (27)
Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires (2004) (27)
Analysis of differences in oxygen sensitivity of Fe-S clusters. (2013) (27)
A quantum-chemical study of dinitrogen reduction at mononuclear iron-sulfur complexes with hints to the mechanism of nitrogenase. (2002) (26)
Generation of potential energy surfaces in high dimensions and their haptic exploration. (2011) (25)
Intrinsische Stickstoff‐Aktivierung an “nackten” Metallatomen (2006) (25)
Studies toward the development of new silicon-containing building blocks for the direct (18)F-labeling of peptides. (2013) (25)
Theoretical study on the spin-state energy splittings and local spin in cationic [Re]-Cn-[Re] complexes. (2005) (25)
On the R-dependence of the spin-orbit coupling constant: Potential energy functions of Xe(2) (+) by high-resolution photoelectron spectroscopy and ab initio quantum chemistry. (2008) (24)
TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS–KROLL TRANSFORMATION (2004) (24)
Statistical Analysis of Semiclassical Dispersion Corrections. (2018) (24)
The Exploration of Chemical Reaction Networks. (2019) (24)
Restrained optimization of broken‐symmetry determinants (2009) (24)
The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms. (2019) (23)
Activation barriers of oxygen transformation at the active site of [FeFe] hydrogenases. (2014) (23)
Kinetic modeling of hydrogen conversion at [Fe] hydrogenase active-site models. (2013) (23)
Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexes. (2010) (23)
Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. (2005) (23)
Nuclear quadrupole moment of 119Sn. (2008) (22)
Polarizable Embedding Density Matrix Renormalization Group. (2016) (22)
DMRG control using an automated Richardson-type error protocol (2010) (22)
Optimized unrestricted Kohn-Sham potentials from ab initio spin densities. (2012) (21)
Vibrational center–ligand couplings in transition metal complexes (2004) (21)
QM/MM vibrational mode tracking (2008) (21)
Theoretical 57Fe Mössbauer spectroscopy for structure elucidation of [Fe] hydrogenase active site intermediates. (2013) (21)
An enquiry into theoretical bioinorganic chemistry: how heuristic is the character of present-day quantum chemical methods? (2011) (21)
Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages. (2017) (20)
Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase (2011) (20)
Real‐time feedback from iterative electronic structure calculations (2015) (20)
Optimization of highly excited matrix product states with an application to vibrational spectroscopy. (2018) (20)
THF‐Komplexe von extrem löslichem Bis(2,4,6‐trimethylphenyl)calcium und Tris(2,6‐dimethoxyphenyl)dicalciumiodid (2007) (20)
Do Divalent [{HC(CR′NR′′)2}E] Compounds Contain E(I) or E(III) (E = B, Al, Ga, In)? On the Correspondence of Formal Oxidation Numbers, Lewis Structures, and Reactivity (2002) (20)
Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules (2020) (20)
Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies. (2015) (20)
Generalized Pauli constraints in small atoms (2017) (19)
Quantum system partitioning at the single-particle level. (2018) (19)
Prospects of quantum computing for molecular sciences (2021) (19)
Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent and Tetravalent Oxidation States† (1999) (19)
Self-Parametrizing System-Focused Atomistic Models. (2019) (19)
Binding H2, N2, H-, and BH3 to transition-metal sulfur sites: synthesis and properties of [RuL(PR3)(N2Me2S2)] Complexes (L=eta2-H2, H-, BH3; R=Cy, iPr). (2004) (19)
Molecular Propensity as a Driver for Explorative Reactivity Studies (2016) (19)
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). (2013) (18)
Syntheses of N-(Diphenylphosphanyl)-2-pyridylmethylamine and Its Use as a Ligand in Magnesium and Zinc Complexes† (2007) (18)
Characteristic Raman optical activity signatures of protein β-sheets. (2013) (18)
(N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazoline) ligands: A theoretical and experimental study (2008) (18)
Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis (2017) (17)
Electromagnetic fields in relativistic one-particle equations (2009) (17)
Minimum Energy Paths and Transition States by Curve Optimization. (2018) (17)
The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation. (2005) (17)
Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity. (2018) (17)
Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations (2012) (16)
A Systems Theory for Chemistry (2003) (16)
Relativistic effects on the Fukui function (2010) (16)
Analysis of vibrational Raman optical activity signatures of the (TG)(N) and (GG)(N) conformations of isotactic polypropylene chains in terms of localized modes. (2010) (16)
Direct targeting of adsorbate vibrations with mode-tracking (2006) (16)
Regular no-pair Dirac operators: Numerical study of the convergence of high-order Douglas–Kroll–Hess transformations (2007) (16)
Relativistic Electronic Structure Theory for Molecular Spectroscopy (2011) (16)
Intensity Tracking for Vibrational Spectra of Large Molecules (2009) (16)
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis (2021) (15)
Electric-field effects on the [FeFe]-hydrogenase active site. (2013) (15)
Facile synthesis and theoretical conformation analysis of a triazine-based double-decker rotor molecule with three anthracene blades. (2014) (15)
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. (2016) (15)
A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations (2003) (15)
Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation. (2018) (15)
Correction: Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling (2014) (15)
Structure-Property Relationships of Fe4 S4 Clusters. (2013) (14)
How many chiral centers can Raman optical activity spectroscopy distinguish in a molecule? (2012) (14)
QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES (2004) (14)
Ion dynamics in confined spaces: sodium ion mobility in icosahedral container molecules. (2010) (13)
Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies (2021) (13)
σ‐Donor and π‐Acceptor Stacking Interactions in a trans‐2‐Linked C60–Cobalt(II) Tetraphenylporphyrin Diad (2006) (13)
Identifying protein β-turns with vibrational Raman optical activity. (2011) (13)
A comparative study of finite nucleus models for low-lying states of few-electron high-Z atoms (2000) (13)
Transcorrelated density matrix renormalization group. (2020) (12)
Understanding the template preorganization step of an artificial arginine receptor. (2005) (12)
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths. (2021) (12)
Mode‐tracking based stationary‐point optimization (2014) (12)
Automated Construction of Quantum-Classical Hybrid Models. (2021) (12)
Electron Density in Quantum Theory (2011) (12)
Multiconfigurational Effects in Theoretical Resonance Raman Spectra (2017) (12)
Spin Interactions in Cluster Chemistry (2010) (12)
The systems-theoretical view of chemical concepts (2003) (11)
Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration. (2013) (11)
Nuclear-electronic all-particle density matrix renormalization group. (2020) (11)
Kinetic consequences of introducing a proximal selenocysteine ligand into cytochrome P450cam. (2015) (11)
Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase (2008) (11)
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 (2014) (10)
Generalized elimination of the global translation from explicitly correlated Gaussian functions. (2017) (10)
H3 + as a five-body problem described with explicitly correlated Gaussian basis sets. (2019) (10)
Stabilization of activated fragments by shell‐wise construction of an embedding environment (2017) (10)
Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock and MCSCF calculations of atomic structures: I. Theoretical considerations (1999) (10)
Comment on "gradient-based direct normal-mode analysis" [J. Chem. Phys. 122, 184106 (2005)]. (2005) (10)
Self-adaptive tensor network states with multi-site correlators. (2017) (10)
Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models (2017) (10)
Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme (2018) (10)
Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group self-consistent field method. (2019) (10)
Synthesis, Structures, and Magnetic Properties of N‐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) (2010) (9)
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks. (2022) (9)
Integrated Reaction Path Processing from Sampled Structure Sequences. (2018) (9)
Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations. (2018) (9)
On the Bonding Properties of Diphosphanylmethanide Complexes with the Group‐14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent Oxidation States (1999) (8)
The Density Matrix Renormalization Group for Strong Correlation in Ground and Excited States (2020) (8)
A quantum chemical study on the stability of [3n]-allenophanes (n=2–4) (2000) (8)
Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions (2001) (8)
Tailored coupled cluster theory in varying correlation regimes. (2020) (8)
σ-Donor- und π-Acceptor-Stapelwechselwirkungen in einer trans-2-verbrückten C60-Cobalt(II)-tetraphenylporphyrin-Diade† (2006) (8)
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)] (2011) (8)
Relativistic kinetic-balance condition for explicitly correlated basis functions (2015) (8)
Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[N‐(diphenylphosphanyl)(2‐pyridylmethyl)amide] (2009) (8)
Systematic dependence of transition‐metal coordination energies on density‐functional parametrizations (2015) (7)
Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table. (2015) (7)
Mechanistic Consequences of Chelate Ligand Stabilization on Nitrogen Fixation by Yandulov–Schrock-Type Complexes (2017) (7)
Structure and dynamics of the radical cation of ethane arising from the Jahn-Teller and pseudo-Jahn-Teller effects. (2018) (7)
Quantum Proton Effects from Density Matrix Renormalization Group Calculations. (2021) (7)
Excited-State DMRG Made Simple with FEAST. (2021) (7)
Corrections to Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase (2010) (7)
Mechanistic insight into organic and industrial transformations: general discussion. (2019) (7)
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) (2014) (7)
On the Predictive Power of Chemical Concepts. (2021) (7)
Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes (2005) (7)
Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts (2013) (6)
qcscine/readuct: Release 2.0.0 (2020) (6)
Solvation Free Energies in Subsystem Density Functional Theory. (2021) (6)
Spin-Orbit Coupling and Potential Energy Functions of Ar2(+) and Kr2(+) by High-Resolution Photoelectron Spectroscopy and ab Initio Quantum Chemistry. (2012) (6)
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. (2020) (6)
Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials (2002) (6)
Binding of Reactive Oxygen Species at Fe-S Cubane Clusters. (2015) (6)
A C2v-symmetric barbaralane. (2002) (5)
Silyl group migration in a P-silylated phosphonium ylide derived from dppm — A combined experimental and theoretical study (2013) (5)
Analytical local electron-electron interaction model potentials for atoms (2002) (5)
Semiclassical Dispersion Corrections Efficiently Improve Multi-Configurational Theory with Short-Range Density-Functional Dynamic Correlation. (2019) (5)
Hydrogen-Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno-Acetylenic Cage Receptors. (2018) (5)
Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry. (2020) (5)
Development and Implementation of Numerical Algorithms for the Solution of Multi-Configuration Self-Consistent Field Equations for Relativistic Atomic Structure Calculations (1998) (4)
Electric transition dipole moment in pre-Born-Oppenheimer molecular structure theory. (2014) (4)
The gas-phase route from Cp*2P6 to neutral hexaphosphorus. (2002) (4)
Tensor network states with three-site correlators (2016) (4)
Relativistic Theory of the Electron (2009) (4)
Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose” (2009) (4)
Density Functional Theory for Transition Metal Chemistry: The Case of a Water‐Splitting Ruthenium Cluster (2011) (4)
Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” (2011) (4)
Experimenteller Nachweis von neutralem P6: ein neues Allotrop des Phosphors (1999) (4)
Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex (2015) (3)
Theoretical Methods for Supramolecular Chemistry (2012) (3)
Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes. (2019) (3)
Recent progress in theoretical and computational chemistry. (2011) (3)
Welche Bedeutung haben Theoretische Konzepte in der Chemie (1999) (3)
Complete characterization of the 3 p Rydberg complex of a molecular ion : MgAr + I . Observation of the Mg ( 3 pσ ) Ar + B + state and determination of its structure and dynamics (2020) (3)
Chemical Bonding in Open‐Shell Transition‐Metal Complexes (2014) (3)
qcscine/sparrow: Release 2.0.1 (2020) (3)
Sequential Decoupling of Negative-Energy States in Douglas–Kroll–Hess Theory (2015) (3)
Effect of Chelate Ring Size in Iron(II) Isothiocyanato Complexes with Tetradentate Tripyridyl‐alkylamine Ligands on Spin Crossover Properties (2016) (3)
Relativistic Quantum Theory of Many-Electron Systems (2014) (3)
New methods: general discussion. (2016) (2)
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design (2022) (2)
Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors. (2022) (2)
A: Vector and Tensor Calculus (2009) (2)
Special issue on quantum information in chemistry (2015) (2)
Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgAr+ (2021) (2)
Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)]. (2015) (2)
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. (2022) (2)
Important for the definition of terminology in computational chemistry. (2008) (2)
Relativistic Electronic-Structure Calculations for Atoms and Molecules (2000) (2)
Quantum Computing for Molecular Biology (2022) (2)
Intrinsic Dinitrogen Activation at Bare Metal Atoms (2007) (2)
Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Compounds (2007) (2)
Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators. (2022) (2)
Douglas–Kroll–Hess Theory (2009) (2)
Tensor Network States for Vibrational Spectroscopy (2021) (2)
Computational and theoretical approaches for mechanistic understanding: general discussion. (2019) (2)
Wichtig für die Begriffsfindung in der Computerchemie (2008) (2)
The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases (2022) (2)
Concepts of Special Relativity (2009) (1)
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry (2022) (1)
The transferability limits of static benchmarks (2022) (1)
Supplementary Information for “ Elucidating Reaction Mechanisms on Quantum Computers ” (2017) (1)
Pathfinder—Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach (2022) (1)
Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group (2018) (1)
Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning (2023) (1)
Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors (2003) (1)
Special Computational Techniques (2009) (1)
Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per‐Olov Löwdin. Vols. I and II. Edited by Erkki J. Brändas and Eugene S. Kryachko. (2004) (1)
Corresponding Active Orbital Spaces along Chemical Reaction Paths (2022) (1)
Relativistic Effects in Chemistry (2014) (1)
Raman Optical Activity Study of the Signatures Associated to (TG)N and (GG)N Conformations of Isotactic Polypropylene Chains using Mode Localization Method (2010) (1)
Milde Stickstofffixierung:Was sagt die Theorie? (2009) (1)
New Frontiers in Electron Correlation (Telluride, 6/20/2017-6/24/2017) (2017) (0)
Analytically projected rotationally symmetric explicitly correlated Gaussians with one-axis shifted centers (2020) (0)
cies between calculated and measured Co – C dissociation energies in two organocobalamins (2018) (0)
Universal QM / MM approaches for general nanoscale applications (2022) (0)
Quantum chemical methods for the vibrational spectroscopy of large molecules (2006) (0)
Ab initio methods targeting strong electron- and nuclear-correlation in spectroscopy (2019) (0)
G: List of Abbreviations and Acronyms (2009) (0)
Syddansk Universitet Density matrix renormalization group with efficient dynamical electron correlation through range separation Hedegård, (2017) (0)
Erratum: "Density matrix renormalization group with efficient dynamical electron correlation through range separation" [J. Chem. Phys. 142, 224108 (2015)]. (2020) (0)
Properties of WAu12. (2004) (0)
External Electromagnetic Fields and Molecular Properties (2009) (0)
Concentration‐Flux‐Steered Mechanism Exploration with an Organocatalysis Application (2022) (0)
Comprar Atomistic Approaches in Modern Biology · From Quantum Chemistry to Molecular Simulations | Reiher, Markus | 9783540380825 | Springer (2007) (0)
Basics of Quantum Mechanics (2009) (0)
Toward in silico Catalyst Optimization (2023) (0)
Physical methods for mechanistic understanding: general discussion. (2019) (0)
General Molecules and Molecular Aggregates (2009) (0)
Relativistic electronic-structure calculations for molecules (2000) (0)
Schrödinger and Dirac solutions to few-body problems (2017) (0)
C: Technical Proofs for Special Relativity (2009) (0)
Lifelong Machine Learning Potentials (2023) (0)
Analytically projected, rotationally symmetric, explicitly correlated Gaussian functions with one-axis-shifted centers (2020) (0)
Sigma-donor and pi-acceptor stacking interactions in a trans-2-linked C60-cobalt(II) tetraphenylporphyrin diad. (2006) (0)
Reviews in Computational Chemistry. Volume 20. Edited by Kenny B. Lipkowitz, Raima Larter and Tom R. Cundari. (2005) (0)
J: Units and Dimensions (2014) (0)
Identifying Protein b-Turns with Vibrational Raman Optical Activity (2011) (0)
F: Gordon Decomposition (2014) (0)
Understanding unusual element-element bond formation and activation: general discussion. (2019) (0)
Von der Natur lernen: Theorie der Stickstoff-Fixierung unter milden Bedingungen (2006) (0)
Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per‐Olov Löwdin. 2 Bände. Herausgegeben von Erkki J. Brändas und Eugene S. Kryachko. (2004) (0)
Geminal-based high-accuracy quantum mechanics for few-body systems (2019) (0)
Theoretische Chemie 2002 (2003) (0)
Wasserstoffbrücken-Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno-acetylenischen Käfigrezeptoren (2018) (0)
Experimental Evidence for the Existence of Neutral P6: A New Allotrope of Phosphorus. (2000) (0)
Generalized constraints for the rigorous elimination of the global translation in explicitly correlated Gaussian functions (2017) (0)
How predictive is quantum chemistry for small molecule activation? Catalytic dinitrogen fixation and the degradation of FeFe hydrogenase by oxygen (2014) (0)
H: List of Symbols (2009) (0)
Developments for a Relativistic Four-Component Many-1/2-Fermion Theory (2014) (0)
I: List of Symbols (2014) (0)
Quadratically convergent self-consistent ﬁeld algorithms: from classical to quantum nuclei (2022) (0)
The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations (2022) (0)
On the calculation of properties in the Douglas-Kroll-Hess framework (2006) (0)
Semiclassical dispersion corrections efficiently improve multi-configurational quantum chemistry (2019) (0)
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow. (2022) (0)
The Dirac Hydrogen Atom (2014) (0)
E: Fourier Transformations (2009) (0)
Erratum: "Generalized elimination of the global translation from explicitly correlated Gaussian functions" [J. Chem. Phys. 148, 084112 (2018)]. (2019) (0)
Finding a needle in a haystack: direct determination of vibrational signatures in complex systemsw (2007) (0)
NEW ELECTRON CORRELATION THEORIES FOR TRANSITION METAL COMPOUNDS (2012) (0)
First‐Quantized Dirac‐Based Many‐Electron Theory (2009) (0)
Decoupling the Negative‐Energy States (2009) (0)
Symposium für Theoretische Chemie in Suhl (2005) (0)
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei. (2022) (0)
B: Kinetic Energy in Generalized Coordinates (2009) (0)
Publisher’s Note: Analytical local electron-electron interaction model potentials for atoms [Phys. Rev. A66, 022717 (2002)] (2002) (0)
F: Discretization and Quadrature Schemes (2009) (0)
D: Relations for Pauli and Dirac Matrices (2009) (0)
Elements of Classical Mechanics and Electrodynamics (2014) (0)

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What Schools Are Affiliated With Markus Reiher?

Markus Reiher is affiliated with the following schools:

ETH Zurich
Bielefeld University
University of Zurich