| 1 | Non-iterative Triples for Transcorrelated Coupled Cluster Theory | 5.5 | 1 | Citations (PDF) |
| 2 | Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design 2024, , 485-495 | | 0 | Citations (PDF) |
| 3 | تأثير الفضاء السيبراني على البيئة الثقافية والتنشئة الاجتماعية والعلاقات الأسرية | 0.2 | 0 | Citations (PDF) |
| 4 | Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate | 15.7 | 11 | Citations (PDF) |
| 5 | Tribute to Roland Lindh | 2.7 | 0 | Citations (PDF) |
| 6 | A human-machine interface for automatic exploration of chemical reaction networks | 14.2 | 13 | Citations (PDF) |
| 7 | Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz | 2.7 | 4 | Citations (PDF) |
| 8 | Roadmap on methods and software for electronic structure based simulations in chemistry and materials | 2.6 | 9 | Citations (PDF) |
| 9 | Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks | 2.7 | 7 | Citations (PDF) |
| 10 | SCINE—Software for chemical interaction networks | 3.0 | 13 | Citations (PDF) |
| 11 | Nanoscale chemical reaction exploration with a quantum magnifying glass | 14.2 | 7 | Citations (PDF) |
| 12 | Vibrational Entanglement through the Lens of Quantum Information Measures | 4.6 | 3 | Citations (PDF) |
| 13 | The Multiple Student Conceptions of the Chemical Bond in a Quantum Chemical Context | 3.1 | 2 | Citations (PDF) |
| 14 | Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples | 5.5 | 3 | Citations (PDF) |
| 15 | Complete Active Space Iterative Coupled Cluster Theory | 2.7 | 2 | Citations (PDF) |
| 16 | <scp>Heron:</scp>Visualizing and Controlling Chemical Reaction Explorations and Networks | 2.7 | 3 | Citations (PDF) |
| 17 | <scp>Pathfinder</scp>─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach | 5.0 | 30 | Citations (PDF) |
| 18 | Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with <scp>Sparrow</scp> | 3.0 | 17 | Citations (PDF) |
| 19 | Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei | 5.5 | 9 | Citations (PDF) |
| 20 | Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning | 5.5 | 8 | Citations (PDF) |
| 21 | Universal<scp>QM</scp>/<scp>MM</scp>approaches for general nanoscale applications | 19.3 | 42 | Citations (PDF) |
| 22 | High-throughput <i>ab initio</i> reaction mechanism exploration in the cloud with automated multi-reference validation | 3.0 | 20 | Citations (PDF) |
| 23 | Corresponding Active Orbital Spaces along Chemical Reaction Paths | 4.6 | 20 | Citations (PDF) |
| 24 | Concentration‐Flux‐Steered Mechanism Exploration with an Organocatalysis Application | 2.1 | 12 | Citations (PDF) |
| 25 | Toward in silico Catalyst Optimization | 0.9 | 7 | Citations (PDF) |
| 26 | Quantum Computing for Molecular Biology** | 2.7 | 62 | Citations (PDF) |
| 27 | Lifelong Machine Learning Potentials | 5.5 | 28 | Citations (PDF) |
| 28 | The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry | 5.5 | 256 | Citations (PDF) |
| 29 | Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form? | 15.7 | 15 | Citations (PDF) |
| 30 | Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations | 5.5 | 8 | Citations (PDF) |
| 31 | Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations | 5.5 | 6 | Citations (PDF) |
| 32 | Solvation Free Energies in Subsystem Density Functional Theory | 5.5 | 26 | Citations (PDF) |
| 33 | Quantum Proton Effects from Density Matrix Renormalization Group Calculations | 5.5 | 19 | Citations (PDF) |
| 34 | Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis | 2.6 | 47 | Citations (PDF) |
| 35 | The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases | 3.4 | 10 | Citations (PDF) |
| 36 | Expansive Quantum Mechanical Exploration of Chemical Reaction Paths | 17.7 | 33 | Citations (PDF) |
| 37 | Excited-State DMRG Made Simple with FEAST | 5.5 | 26 | Citations (PDF) |
| 38 | Prospects of quantum computing for molecular sciences | 6.1 | 51 | Citations (PDF) |
| 39 | Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies | 2.1 | 21 | Citations (PDF) |
| 40 | The transferability limits of static benchmarks | 2.8 | 10 | Citations (PDF) |
| 41 | The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations | 7.5 | 18 | Citations (PDF) |
| 42 | Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators | 5.5 | 25 | Citations (PDF) |
| 43 | Ultra‐fast spectroscopy for <scp>high‐throughput</scp> and interactive quantum chemistry | 2.1 | 4 | Citations (PDF) |
| 44 | Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks | 5.5 | 57 | Citations (PDF) |
| 45 | Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors | 5.5 | 13 | Citations (PDF) |
| 46 | Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry | 0.9 | 15 | Citations (PDF) |
| 47 | On the Predictive Power of Chemical Concepts | 0.9 | 16 | Citations (PDF) |
| 48 | Automated Construction of Quantum–Classical Hybrid Models | 5.5 | 27 | Citations (PDF) |
| 49 | Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgAr+ | 2.7 | 3 | Citations (PDF) |
| 50 | Quantum computing enhanced computational catalysis | 3.8 | 188 | Citations (PDF) |
| 51 | Transcorrelated density matrix renormalization group | 3.0 | 33 | Citations (PDF) |
| 52 | Analytically projected, rotationally symmetric, explicitly correlated Gaussian functions with one-axis-shifted centers | 2.7 | 3 | Citations (PDF) |
| 53 | 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 | 3.0 | 12 | Citations (PDF) |
| 54 | Nuclear-electronic all-particle density matrix renormalization group | 3.0 | 26 | Citations (PDF) |
| 55 | Hardware efficient quantum algorithms for vibrational structure calculations | 7.5 | 77 | Citations (PDF) |
| 56 | Modern quantum chemistry with [Open]Molcas | 3.0 | 430 | Citations (PDF) |
| 57 | Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation | 2.7 | 4 | Citations (PDF) |
| 58 | M<scp>olassembler</scp>: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules | 5.0 | 63 | Citations (PDF) |
| 59 | The Exploration of Chemical Reaction Networks | 11.6 | 162 | Citations (PDF) |
| 60 | Self-Parametrizing System-Focused Atomistic Models | 5.5 | 29 | Citations (PDF) |
| 61 | The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges | 3.0 | 254 | Citations (PDF) |
| 62 | Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling | 4.9 | 73 | Citations (PDF) |
| 63 | Tailored coupled cluster theory in varying correlation regimes | 3.0 | 26 | Citations (PDF) |
| 64 | The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms | 2.7 | 43 | Citations (PDF) |
| 65 | H
3
+
as a five-body problem described with explicitly correlated Gaussian basis sets | 3.0 | 13 | Citations (PDF) |
| 66 | Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method | 5.5 | 20 | Citations (PDF) |
| 67 | Gaussian Process-Based Refinement of Dispersion Corrections | 5.5 | 52 | Citations (PDF) |
| 68 | OpenMolcas: From Source Code to Insight | 5.5 | 953 | Citations (PDF) |
| 69 | <scp>autoCAS</scp>: A Program for Fully Automated Multiconfigurational Calculations | 4.9 | 88 | Citations (PDF) |
| 70 | Large-Scale Quantum Dynamics with Matrix Product States | 5.5 | 94 | Citations (PDF) |
| 71 | Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality | 2.7 | 77 | Citations (PDF) |
| 72 | Optimization of highly excited matrix product states with an application to vibrational spectroscopy | 3.0 | 39 | Citations (PDF) |
| 73 | Understanding unusual element-element bond formation and activation: general discussion | 2.7 | 0 | Citations (PDF) |
| 74 | Physical methods for mechanistic understanding: general discussion | 2.7 | 2 | Citations (PDF) |
| 75 | Mechanistic insight into organic and industrial transformations: general discussion | 2.7 | 12 | Citations (PDF) |
| 76 | Computational and theoretical approaches for mechanistic understanding: general discussion | 2.7 | 3 | Citations (PDF) |
| 77 | Exploration of Reaction Pathways and Chemical Transformation Networks | 2.7 | 190 | Citations (PDF) |
| 78 | Mechanism Deduction from Noisy Chemical Reaction Networks | 5.5 | 43 | Citations (PDF) |
| 79 | Statistical Analysis of Semiclassical Dispersion Corrections | 5.5 | 25 | Citations (PDF) |
| 80 | Minimum Energy Paths and Transition States by Curve Optimization | 5.5 | 36 | Citations (PDF) |
| 81 | Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects | 2.8 | 11 | Citations (PDF) |
| 82 | Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes | 5.5 | 71 | Citations (PDF) |
| 83 | Engineering Molecular Iodine Catalysis for Alkyl–Nitrogen Bond Formation | 12.7 | 92 | Citations (PDF) |
| 84 | Integrated Reaction Path Processing from Sampled Structure Sequences | 5.5 | 11 | Citations (PDF) |
| 85 | Hydrogen‐Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno‐Acetylenic Cage Receptors | 14.9 | 10 | Citations (PDF) |
| 86 | Quantum system partitioning at the single-particle level | 3.0 | 18 | Citations (PDF) |
| 87 | Wasserstoffbrücken‐Netzwerke: molekulare Erkennung zyklischer Alkohole in enantiomerenreinen alleno‐acetylenischen Käfigrezeptoren | 1.5 | 2 | Citations (PDF) |
| 88 | Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations | 3.0 | 14 | Citations (PDF) |
| 89 | Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation | 2.1 | 68 | Citations (PDF) |
| 90 | Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation | 5.5 | 23 | Citations (PDF) |
| 91 | Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes | 5.5 | 76 | Citations (PDF) |
| 92 | Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity | 3.4 | 28 | Citations (PDF) |
| 93 | Capture and characterization of a reactive haem–carbenoid complex in an artificial metalloenzyme | 42.4 | 121 | Citations (PDF) |
| 94 | Generalized elimination of the global translation from explicitly correlated Gaussian functions | 3.0 | 14 | Citations (PDF) |
| 95 | Generalized Pauli constraints in small atoms | 2.7 | 27 | Citations (PDF) |
| 96 | New methods: general discussion | 2.7 | 2 | Citations (PDF) |
| 97 | Uncertainty quantification for quantum chemical models of complex reaction networks | 2.7 | 72 | Citations (PDF) |
| 98 | Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group | 5.5 | 105 | Citations (PDF) |
| 99 | Measuring multi-configurational character by orbital entanglement | 2.4 | 62 | Citations (PDF) |
| 100 | Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy | 5.5 | 37 | Citations (PDF) |
| 101 | Stabilization of activated fragments by shell‐wise construction of an embedding environment | 4.9 | 11 | Citations (PDF) |
| 102 | Second-Order Self-Consistent-Field Density-Matrix Renormalization Group | 5.5 | 77 | Citations (PDF) |
| 103 | Kooperative Licht‐aktivierte Iod‐ und Photoredox‐Katalyse zur Aminierung von C‐H‐Bindungen | 1.5 | 64 | Citations (PDF) |
| 104 | Cooperative Light‐Activated Iodine and Photoredox Catalysis for the Amination of C−H Bonds | 14.9 | 191 | Citations (PDF) |
| 105 | Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models | 2.9 | 9 | Citations (PDF) |
| 106 | Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models | 5.5 | 53 | Citations (PDF) |
| 107 | Multiconfigurational Effects in Theoretical Resonance Raman Spectra | 2.0 | 15 | Citations (PDF) |
| 108 | Context-Driven Exploration of Complex Chemical Reaction Networks | 5.5 | 111 | Citations (PDF) |
| 109 | Mechanistic Consequences of Chelate Ligand Stabilization on Nitrogen Fixation by Yandulov–Schrock-Type Complexes | 7.0 | 15 | Citations (PDF) |
| 110 | Rigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to Organocatalysis | 1.8 | 22 | Citations (PDF) |
| 111 | Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-<i>trans</i>-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages | 15.7 | 28 | Citations (PDF) |
| 112 | Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes | 15.7 | 51 | Citations (PDF) |
| 113 | Vibrational Density Matrix Renormalization Group | 5.5 | 63 | Citations (PDF) |
| 114 | Elucidating reaction mechanisms on quantum computers | 7.5 | 573 | Citations (PDF) |
| 115 | Sequential Decoupling of Negative-Energy States in Douglas–Kroll–Hess Theory 2017, , 395-410 | | 0 | Citations (PDF) |
| 116 | Self-adaptive tensor network states with multi-site correlators | 3.0 | 13 | Citations (PDF) |
| 117 | Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes | 0.9 | 74 | Citations (PDF) |
| 118 | Error Assessment of Computational Models in Chemistry | 0.9 | 35 | Citations (PDF) |
| 119 | Tensor network states with three-site correlators | 2.8 | 5 | Citations (PDF) |
| 120 | Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols | 1.5 | 19 | Citations (PDF) |
| 121 | Real-time feedback from iterative electronic structure calculations | 4.9 | 24 | Citations (PDF) |
| 122 | Nitrous Oxide as a Hydrogen Acceptor for the Dehydrogenative Coupling of Alcohols | 14.9 | 92 | Citations (PDF) |
| 123 | Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen | 2.7 | 20 | Citations (PDF) |
| 124 | Spin-adapted matrix product states and operators | 3.0 | 93 | Citations (PDF) |
| 125 | <scp>Molcas</scp> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table | 4.9 | 1,456 | Citations (PDF) |
| 126 | Systematic Error Estimation for Chemical Reaction Energies | 5.5 | 75 | Citations (PDF) |
| 127 | New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation | 0.9 | 104 | Citations (PDF) |
| 128 | Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies | 5.5 | 22 | Citations (PDF) |
| 129 | Molecular Propensity as a Driver for Explorative Reactivity Studies | 5.0 | 23 | Citations (PDF) |
| 130 | Effect of Chelate Ring Size in Iron(II) Isothiocyanato Complexes with Tetradentate Tripyridyl‐alkylamine Ligands on Spin Crossover Properties | 1.0 | 5 | Citations (PDF) |
| 131 | Polarizable Embedding Density Matrix Renormalization Group | 5.5 | 26 | Citations (PDF) |
| 132 | The Delicate Balance of Static and Dynamic Electron Correlation | 5.5 | 96 | Citations (PDF) |
| 133 | A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions | 5.5 | 48 | Citations (PDF) |
| 134 | Automated Selection of Active Orbital Spaces | 5.5 | 288 | Citations (PDF) |
| 135 | An efficient matrix product operator representation of the quantum chemical Hamiltonian | 3.0 | 163 | Citations (PDF) |
| 136 | Binding of Reactive Oxygen Species at FeS Cubane Clusters | 3.4 | 12 | Citations (PDF) |
| 137 | Mode‐tracking based stationary‐point optimization | 4.9 | 12 | Citations (PDF) |
| 138 | Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex | 2.8 | 65 | Citations (PDF) |
| 139 | A stable phosphanyl phosphaketene and its reactivity | 3.2 | 77 | Citations (PDF) |
| 140 | Kinetic Consequences of Introducing a Proximal Selenocysteine Ligand into Cytochrome P450cam | 2.9 | 14 | Citations (PDF) |
| 141 | Heuristics-Guided Exploration of Reaction Mechanisms | 5.5 | 150 | Citations (PDF) |
| 142 | Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment | 3.0 | 37 | Citations (PDF) |
| 143 | Density matrix renormalization group with efficient dynamical electron correlation through range separation | 3.0 | 96 | Citations (PDF) |
| 144 | Selection of active spaces for multiconfigurational wavefunctions | 3.0 | 97 | Citations (PDF) |
| 145 | Relativistic kinetic-balance condition for explicitly correlated basis functions | 1.8 | 12 | Citations (PDF) |
| 146 | Systematic dependence of transition‐metal coordination energies on density‐functional parametrizations | 2.1 | 7 | Citations (PDF) |
| 147 | Sequential Decoupling of Negative-Energy States in Douglas–Kroll–Hess Theory 2015, , 1-16 | | 2 | Citations (PDF) |
| 148 | Determining Factors for the Accuracy of DMRG in Chemistry | 0.9 | 40 | Citations (PDF) |
| 149 | Communication: Four-component density matrix renormalization group | 3.0 | 88 | Citations (PDF) |
| 150 | Activation Barriers of Oxygen Transformation at the Active Site of [FeFe] Hydrogenases | 4.6 | 32 | Citations (PDF) |
| 151 | Gradient‐driven molecule construction: An inverse approach applied to the design of small‐molecule fixating catalysts | 2.1 | 29 | Citations (PDF) |
| 152 | Inverse quantum chemistry: Concepts and strategies for rational compound design | 2.1 | 50 | Citations (PDF) |
| 153 | Facile Synthesis and Theoretical Conformation Analysis of a Triazine‐Based Double‐Decker Rotor Molecule with Three Anthracene Blades | 3.4 | 22 | Citations (PDF) |
| 154 | Electric transition dipole moment in pre-Born–Oppenheimer molecular structure theory | 3.0 | 7 | Citations (PDF) |
| 155 | Studying chemical reactivity in a virtual environment | 2.7 | 42 | Citations (PDF) |
| 156 | Inaccessibility of the μ-hydride species in [FeFe] hydrogenases | 7.5 | 52 | Citations (PDF) |
| 157 | Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO | 2.8 | 47 | Citations (PDF) |
| 158 | Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling | 7.5 | 45 | Citations (PDF) |
| 159 | Interactive Chemical Reactivity Exploration | 2.0 | 50 | Citations (PDF) |
| 160 | Relativistic Quantum Theory of Many-Electron Systems | 0.0 | 3 | Citations (PDF) |
| 161 | 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 | 1.8 | 11 | Citations (PDF) |
| 162 | Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds | 2.8 | 46 | Citations (PDF) |
| 163 | New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals | 5.5 | 211 | Citations (PDF) |
| 164 | Electric-field effects on the [FeFe]-hydrogenase active site | 4.2 | 23 | Citations (PDF) |
| 165 | Total Synthesis and Detection of the Bilirubin Oxidation Product (<i>Z</i>)-2-(3-Ethenyl-4-methyl-5-oxo-1,5-dihydro-2<i>H</i>-pyrrol-2-ylidene)ethanamide (<i>Z</i>-BOX A) | 5.1 | 22 | Citations (PDF) |
| 166 | Local Spin Analysis and Chemical Bonding | 3.4 | 29 | Citations (PDF) |
| 167 | Studies toward the Development of New Silicon-Containing Building Blocks for the Direct <sup>18</sup>F-Labeling of Peptides | 6.9 | 29 | Citations (PDF) |
| 168 | Characteristic Raman Optical Activity Signatures of Protein β-Sheets | 2.9 | 25 | Citations (PDF) |
| 169 | Predictors for gases of high electrical strength | 3.6 | 79 | Citations (PDF) |
| 170 | Analysis of differences in oxygen sensitivity of Fe–S clusters | 3.2 | 37 | Citations (PDF) |
| 171 | Real‐time quantum chemistry | 2.1 | 40 | Citations (PDF) |
| 172 | Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration | 4.2 | 14 | Citations (PDF) |
| 173 | Silyl group migration in a P-silylated phosphonium ylide derived from dppm — A combined experimental and theoretical study | 4.9 | 6 | Citations (PDF) |
| 174 | Optimized unrestricted Kohn–Sham potentials from <i>ab initio</i> spin densities | 3.0 | 27 | Citations (PDF) |
| 175 | Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations | 2.4 | 20 | Citations (PDF) |
| 176 | Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions – a Survey | 1.8 | 80 | Citations (PDF) |
| 177 | Orbital Entanglement in Bond-Formation Processes | 5.5 | 123 | Citations (PDF) |
| 178 | An efficient implementation of two-component relativistic exact-decoupling methods for large molecules | 3.0 | 215 | Citations (PDF) |
| 179 | Theoretical <sup>57</sup>Fe Mössbauer Spectroscopy for Structure Elucidation of [Fe] Hydrogenase Active Site Intermediates | 4.6 | 27 | Citations (PDF) |
| 180 | Kinetic Modeling of Hydrogen Conversion at [Fe] Hydrogenase Active-Site Models | 2.9 | 24 | Citations (PDF) |
| 181 | Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts | 0.1 | 5 | Citations (PDF) |
| 182 | Structure–Property Relationships of Fe<sub>4</sub>S<sub>4</sub> Clusters | 2.7 | 19 | Citations (PDF) |
| 183 | Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation | 3.0 | 78 | Citations (PDF) |
| 184 | Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects | 5.5 | 69 | Citations (PDF) |
| 185 | Spin–Orbit Coupling and Potential Energy Functions of Ar<sub>2</sub><sup>+</sup> and Kr<sub>2</sub><sup>+</sup> by High-Resolution Photoelectron Spectroscopy and <i>ab Initio</i> Quantum Chemistry | 5.5 | 10 | Citations (PDF) |
| 186 | Spin in density‐functional theory | 2.1 | 218 | Citations (PDF) |
| 187 | Entanglement Measures for Single- and Multireference Correlation Effects | 4.6 | 170 | Citations (PDF) |
| 188 | Local relativistic exact decoupling | 3.0 | 104 | Citations (PDF) |
| 189 | Hydrogen Spillover to Nonreducible Supports | 3.2 | 92 | Citations (PDF) |
| 190 | Relativistic Douglas–Kroll–Hess theory | 19.3 | 143 | Citations (PDF) |
| 191 | How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule? | 2.7 | 19 | Citations (PDF) |
| 192 | Accurate<i>ab Initio</i>Spin Densities | 5.5 | 88 | Citations (PDF) |
| 193 | M<scp>O</scp>V<scp>I</scp>P<scp>AC</scp>: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations | 4.9 | 65 | Citations (PDF) |
| 194 | Hydrogenases and oxygen | 7.5 | 94 | Citations (PDF) |
| 195 | Exact decoupling of the relativistic Fock operator | 1.4 | 303 | Citations (PDF) |
| 196 | New electron correlation theories for transition metal chemistry | 2.8 | 124 | Citations (PDF) |
| 197 | Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures | 4.6 | 52 | Citations (PDF) |
| 198 | Regioselectivity of H Cluster Oxidation | 15.7 | 53 | Citations (PDF) |
| 199 | Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides | 5.5 | 51 | Citations (PDF) |
| 200 | Quantum-information analysis of electronic states of different molecular structures | 2.7 | 185 | Citations (PDF) |
| 201 | Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes | 5.5 | 103 | Citations (PDF) |
| 202 | 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)] | 3.0 | 9 | Citations (PDF) |
| 203 | Construction of CASCI-type wave functions for very large active spaces | 3.0 | 57 | Citations (PDF) |
| 204 | Electron Density in Quantum Theory | 0.0 | 15 | Citations (PDF) |
| 205 | Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury | 1.4 | 68 | Citations (PDF) |
| 206 | Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase | 1.9 | 18 | Citations (PDF) |
| 207 | Identifying Protein β-Turns with Vibrational Raman Optical Activity | 2.0 | 14 | Citations (PDF) |
| 208 | Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration | 2.0 | 27 | Citations (PDF) |
| 209 | Editorial: Recent Progress in Theoretical and Computational Chemistry | 2.0 | 3 | Citations (PDF) |
| 210 | Catalytic synthesis of vinylphosphanes via calcium-mediated intermolecular hydrophosphanylation of alkynes and butadiynes | 2.1 | 44 | Citations (PDF) |
| 211 | On the emergence of molecular structure | 2.7 | 52 | Citations (PDF) |
| 212 | Extracting elements of molecular structure from the all-particle wave function | 3.0 | 44 | Citations (PDF) |
| 213 | Relativistic effects on the Fukui function | 1.4 | 20 | Citations (PDF) |
| 214 | Prediction of Raman Optical Activity Spectra of Chiral 3‐Acetylcamphorato‐Cobalt Complexes | 2.0 | 27 | Citations (PDF) |
| 215 | MOLCAS 7: The Next Generation | 4.9 | 1,516 | Citations (PDF) |
| 216 | Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States | 1.9 | 63 | Citations (PDF) |
| 217 | Synthesis, Structures, and Magnetic Properties of <i>N</i>‐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) | 1.9 | 15 | Citations (PDF) |
| 218 | Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules | 14.9 | 22 | Citations (PDF) |
| 219 | Enhancement and de-enhancement effects in vibrational resonance Raman optical activity | 3.0 | 56 | Citations (PDF) |
| 220 | Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds | 3.0 | 183 | Citations (PDF) |
| 221 | DMRG control using an automated Richardson-type error protocol | 2.4 | 24 | Citations (PDF) |
| 222 | Raman Optical Activity Study of the Signatures Associated to (TG)[sub N] and (GG)[sub N] Conformations of Isotactic Polypropylene Chains using Mode Localization Method | 0.1 | 1 | Citations (PDF) |
| 223 | The Density Matrix Renormalization Group Algorithm in Quantum Chemistry | 2.6 | 193 | Citations (PDF) |
| 224 | Analysis of Vibrational Raman Optical Activity Signatures of the (TG)N and (GG)N Conformations of Isotactic Polypropylene Chains in Terms of Localized Modes | 2.7 | 21 | Citations (PDF) |
| 225 | Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein | 2.9 | 77 | Citations (PDF) |
| 226 | A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure | 2.9 | 60 | Citations (PDF) |
| 227 | Basis set representation of the electron density at an atomic nucleus | 3.0 | 30 | Citations (PDF) |
| 228 | Spin Interactions in Cluster Chemistry | 0.0 | 13 | Citations (PDF) |
| 229 | A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites | 4.6 | 41 | Citations (PDF) |
| 230 | Complete-graph tensor network states: a new fermionic wave function ansatz for molecules | 2.8 | 89 | Citations (PDF) |
| 231 | An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods? | 2.7 | 22 | Citations (PDF) |
| 232 | A Theoretical Challenge: Transition-Metal Compounds | 0.9 | 63 | Citations (PDF) |
| 233 | Intensity tracking for theoretical infrared spectroscopy of large molecules | 3.0 | 41 | Citations (PDF) |
| 234 | Organofluorosilanes as Model Compounds for <sup>18</sup>F‐Labeled Silicon‐Based PET Tracers and their Hydrolytic Stability: Experimental Data and Theoretical Calculations (PET=Positron Emission Tomography) | 3.4 | 51 | Citations (PDF) |
| 235 | A Stable Six‐Coordinate Intermediate in Ammonia–Dinitrogen Exchange at Schrock's Molybdenum Catalyst | 3.4 | 55 | Citations (PDF) |
| 236 | Understanding the Signatures of Secondary‐Structure Elements in Proteins with Raman Optical Activity Spectroscopy | 3.4 | 67 | Citations (PDF) |
| 237 | Intensity‐Carrying Modes in Raman and Raman Optical Activity Spectroscopy | 2.0 | 39 | Citations (PDF) |
| 238 | Haptic quantum chemistry | 4.9 | 37 | Citations (PDF) |
| 239 | Electromagnetic fields in relativistic one-particle equations | 2.2 | 24 | Citations (PDF) |
| 240 | Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[<i>N</i>‐(diphenylphosphanyl)(2‐pyridylmethyl)amide] | 1.0 | 9 | Citations (PDF) |
| 241 | Restrained optimization of broken‐symmetry determinants | 2.1 | 24 | Citations (PDF) |
| 242 | Ligands for Dinitrogen Fixation at Schrock-Type Catalysts | 4.6 | 59 | Citations (PDF) |
| 243 | Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase | 4.6 | 51 | Citations (PDF) |
| 244 | Localizing normal modes in large molecules | 3.0 | 157 | Citations (PDF) |
| 245 | Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-<scp>d</scp>-glucopyranose | 2.7 | 47 | Citations (PDF) |
| 246 | Stable “Inverse” Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures of [(thf)<sub>2</sub>Mg(Br)-C<sub>6</sub>H<sub>2</sub>-2,4,6-Ph<sub>3</sub>] and [(thf)<sub>3</sub>Ca{μ-C<sub>6</sub>H<sub>3</sub>-1,3,5-Ph<sub>3</sub>}Ca(thf)<sub>3</sub>] | 15.7 | 179 | Citations (PDF) |
| 247 | Milde Stickstofffixierung:Was sagt die Theorie? | 0.1 | 1 | Citations (PDF) |
| 248 | Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations | 2.9 | 75 | Citations (PDF) |
| 249 | Intensity Tracking for Vibrational Spectra of Large Molecules | 0.9 | 16 | Citations (PDF) |
| 250 | Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase | 2.5 | 12 | Citations (PDF) |
| 251 | Calculated Raman Optical Activity Signatures of Tryptophan Side Chains | 2.0 | 49 | Citations (PDF) |
| 252 | QM/MM vibrational mode tracking | 4.9 | 21 | Citations (PDF) |
| 253 | Important for the Definition of Terminology in Computational Chemistry | 14.9 | 4 | Citations (PDF) |
| 254 | (N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazoline) ligands: A theoretical and experimental study | 2.1 | 27 | Citations (PDF) |
| 255 | Spin–Spin interactions in polynuclear transition-metal complexes | 2.8 | 36 | Citations (PDF) |
| 256 | Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds | 2.8 | 69 | Citations (PDF) |
| 257 | The Douglas–Kroll–Hess electron density at an atomic nucleus | 2.8 | 48 | Citations (PDF) |
| 258 | Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra | 2.2 | 32 | Citations (PDF) |
| 259 | Raman optical activity spectra of chiral transition metal complexes | 2.2 | 66 | Citations (PDF) |
| 260 | Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Activity Spectra | 2.9 | 47 | Citations (PDF) |
| 261 | Nuclear Quadrupole Moment of <sup>119</sup>Sn | 2.7 | 41 | Citations (PDF) |
| 262 | The Shell Structure of Atoms | 5.5 | 45 | Citations (PDF) |
| 263 | First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN<sub>3</sub>N Ligand | 4.6 | 117 | Citations (PDF) |
| 264 | Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory | 3.0 | 56 | Citations (PDF) |
| 265 | Gas-Phase C−H and N−H Bond Activation by a High Valent Nitrido-Iron Dication and 〈NH〉-Transfer to Activated Olefins | 15.7 | 89 | Citations (PDF) |
| 266 | A Nickel Hydride Complex in the Active Site of Methyl-Coenzyme M Reductase: Implications for the Catalytic Cycle | 15.7 | 72 | Citations (PDF) |
| 267 | Selective calculation of high-intensity vibrations in molecular resonance Raman spectra | 3.0 | 36 | Citations (PDF) |
| 268 | Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters | 3.0 | 172 | Citations (PDF) |
| 269 | Analytic high-order Douglas-Kroll-Hess electric field gradients | 3.0 | 67 | Citations (PDF) |
| 270 | Decomposition of density matrix renormalization group states into a Slater determinant basis | 3.0 | 79 | Citations (PDF) |
| 271 | On the definition of local spin in relativistic and nonrelativistic quantum chemistry | 2.7 | 70 | Citations (PDF) |
| 272 | Finding a needle in a haystack: direct determination of vibrational signatures in complex systems | 2.5 | 68 | Citations (PDF) |
| 273 | Formation of a Nickel−Methyl Species in Methyl-Coenzyme M Reductase, an Enzyme Catalyzing Methane Formation | 15.7 | 80 | Citations (PDF) |
| 274 | The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy | 2.9 | 57 | Citations (PDF) |
| 275 | Relativistic Effects on the Topology of the Electron Density | 5.5 | 66 | Citations (PDF) |
| 276 | Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Compounds | 3.4 | 170 | Citations (PDF) |
| 277 | The Electronic Structure of the Tris(ethylene) Complexes [M(C<sub>2</sub>H<sub>4</sub>)<sub>3</sub>] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study | 3.4 | 60 | Citations (PDF) |
| 278 | THF Solvates of Extremely Soluble Bis(2,4,6-trimethylphenyl)calcium and Tris(2,6-dimethoxyphenyl)dicalcium Iodide | 14.9 | 62 | Citations (PDF) |
| 279 | THF-Komplexe von extrem löslichem Bis(2,4,6-trimethylphenyl)calcium und Tris(2,6-dimethoxyphenyl)dicalciumiodid | 1.5 | 25 | Citations (PDF) |
| 280 | Regular no-pair Dirac operators: Numerical study of the convergence of high-order Douglas–Kroll–Hess transformations | 2.3 | 22 | Citations (PDF) |
| 281 | Syntheses ofN-(Diphenylphosphanyl)-2-pyridylmethylamine and Its Use as a Ligand in Magnesium and Zinc Complexes | 1.0 | 17 | Citations (PDF) |
| 282 | Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands Based on a 6-Amino-6-deoxyglucopyranoside: Structural and Magnetic Characterization | 4.6 | 68 | Citations (PDF) |
| 283 | Direct targeting of adsorbate vibrations with mode-tracking | 1.7 | 19 | Citations (PDF) |
| 284 | Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry | 1.4 | 290 | Citations (PDF) |
| 285 | Intrinsic Dinitrogen Activation at Bare Metal Atoms | 14.9 | 126 | Citations (PDF) |
| 286 | σ-Donor and π-Acceptor Stacking Interactions in atrans-2-Linked C60–Cobalt(II) Tetraphenylporphyrin Diad | 14.9 | 20 | Citations (PDF) |
| 287 | Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas Phase | 14.9 | 74 | Citations (PDF) |
| 288 | Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site | 4.9 | 57 | Citations (PDF) |
| 289 | Can Raman Optical Activity Separate Axial from Local Chirality? A Theoretical Study of Helical Deca-Alanine | 2.0 | 72 | Citations (PDF) |
| 290 | 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 | 1.9 | 44 | Citations (PDF) |
| 291 | Intrinsische Stickstoff-Aktivierung an “nackten” Metallatomen | 1.5 | 32 | Citations (PDF) |
| 292 | σ-Donor- und π-Acceptor-Stapelwechselwirkungen in einertrans-2-verbrückten C60-Cobalt(II)-tetraphenylporphyrin-Diade | 1.5 | 11 | Citations (PDF) |
| 293 | Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas Phase | 1.5 | 23 | Citations (PDF) |
| 294 | Construction of environment states in quantum-chemical density-matrix renormalization group calculations | 3.0 | 49 | Citations (PDF) |
| 295 | Exact decoupling of the Dirac Hamiltonian. III. Molecular properties | 3.0 | 82 | Citations (PDF) |
| 296 | Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order | 3.0 | 62 | Citations (PDF) |
| 297 | First-Principles Approach to Vibrational Spectroscopy of Biomolecules 2006, , 85-132 | | 56 | Citations (PDF) |
| 298 | Quantum chemical methods for the vibrational spectroscopy of large molecules 2006, , 1437-1440 | | 0 | Citations (PDF) |
| 299 | On the calculation of properties in the Douglas-Kroll-Hess framework 2006, , 947-952 | | 0 | Citations (PDF) |
| 300 | The ?Invisible?13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A Theoretical Investigation | 3.4 | 15 | Citations (PDF) |
| 301 | Car-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes | 3.4 | 31 | Citations (PDF) |
| 302 | Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes | 3.4 | 72 | Citations (PDF) |
| 303 | Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes | 1.4 | 7 | Citations (PDF) |
| 304 | Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)] | 3.0 | 9 | Citations (PDF) |
| 305 | Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings | 3.0 | 139 | Citations (PDF) |
| 306 | 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’)] | 3.0 | 128 | Citations (PDF) |
| 307 | Comparative analysis of local spin definitions | 3.0 | 87 | Citations (PDF) |
| 308 | Relativistic DMRG calculations on the curve crossing of cesium hydride | 3.0 | 70 | Citations (PDF) |
| 309 | Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations | 3.0 | 107 | Citations (PDF) |
| 310 | Synthesis of Chiral Self-Assembling Rhombs and Their Characterization in Solution, in the Gas Phase, and at the Liquid−Solid Interface | 15.7 | 62 | Citations (PDF) |
| 311 | Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions | 4.6 | 99 | Citations (PDF) |
| 312 | Understanding the Template Preorganization Step of an Artificial Arginine Receptor§ | 15.7 | 14 | Citations (PDF) |
| 313 | Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations | 2.7 | 108 | Citations (PDF) |
| 314 | Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes | 4.6 | 30 | Citations (PDF) |
| 315 | TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS–KROLL TRANSFORMATION | 6.0 | 26 | Citations (PDF) |
| 316 | A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site | 2.5 | 53 | Citations (PDF) |
| 317 | Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper Superoxo Complex | 14.9 | 172 | Citations (PDF) |
| 318 | Spektroskopischer und theoretischer Nachweis eines beständigen End-on-Kupfersuperoxokomplexes | 1.5 | 60 | Citations (PDF) |
| 319 | Vibrational center-ligand couplings in transition metal complexes | 4.9 | 27 | Citations (PDF) |
| 320 | A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes | 3.4 | 49 | Citations (PDF) |
| 321 | Properties of WAu12 | 2.8 | 101 | Citations (PDF) |
| 322 | Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations | 2.8 | 39 | Citations (PDF) |
| 323 | Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas–Kroll transformation | 3.0 | 46 | Citations (PDF) |
| 324 | Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order | 3.0 | 579 | Citations (PDF) |
| 325 | Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations | 2.7 | 95 | Citations (PDF) |
| 326 | Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires | 2.7 | 31 | Citations (PDF) |
| 327 | Exact decoupling of the Dirac Hamiltonian. I. General theory | 3.0 | 492 | Citations (PDF) |
| 328 | QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES | 0.0 | 15 | Citations (PDF) |
| 329 | Title is missing! | 1.3 | 9 | Citations (PDF) |
| 330 | Title is missing! | 1.3 | 19 | Citations (PDF) |
| 331 | From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View of Atomic Structure Theory | 3.4 | 51 | Citations (PDF) |
| 332 | Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me2S2)}2], the first dinuclear example | 2.8 | 41 | Citations (PDF) |
| 333 | Fluorescence kinetics of aqueous solutions of tetracycline and its complexes with Mg2+ and Ca2+This paper is dedicated to Professor Fred Lewis on the event of his 60th birthday. | 2.7 | 65 | Citations (PDF) |
| 334 | A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes | 3.0 | 112 | Citations (PDF) |
| 335 | A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations | 2.7 | 21 | Citations (PDF) |
| 336 | Tetracycline and derivatives—assignment of IR and Raman spectra via DFT calculations | 2.8 | 86 | Citations (PDF) |
| 337 | 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−)) | 2.6 | 61 | Citations (PDF) |
| 338 | Theoretische Chemie 2002 | 0.1 | 0 | Citations (PDF) |
| 339 | Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors 2003, , 163-175 | | 0 | Citations (PDF) |
| 340 | Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials | 2.7 | 9 | Citations (PDF) |
| 341 | Analytical local electron-electron interaction model potentials for atoms | 2.7 | 8 | Citations (PDF) |
| 342 | Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods | 3.0 | 39 | Citations (PDF) |
| 343 | Chapter 11 Two-component methods and the generalised Douglas-Kroll transformation | 0.0 | 27 | Citations (PDF) |
| 344 | Theoretical Study of the Fe(phen)2(NCS)2Spin-Crossover Complex with Reparametrized Density Functionals | 4.6 | 431 | Citations (PDF) |
| 345 | 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 | 2.7 | 129 | Citations (PDF) |
| 346 | Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set | 3.0 | 575 | Citations (PDF) |
| 347 | The generalized Douglas–Kroll transformation | 3.0 | 716 | Citations (PDF) |
| 348 | The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters | 15.7 | 199 | Citations (PDF) |
| 349 | Title is missing! | 1.5 | 3 | Citations (PDF) |
| 350 | A Quantum-Chemical Study of Dinitrogen Reduction at Mononuclear Iron–Sulfur Complexes with Hints to the Mechanism of Nitrogenase | 3.4 | 32 | Citations (PDF) |
| 351 | The Gas-Phase Route from Cp*2P6 to Neutral Hexaphosphorus | 3.4 | 9 | Citations (PDF) |
| 352 | A C2v-Symmetric Barbaralane | 14.9 | 12 | Citations (PDF) |
| 353 | 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 | 1.9 | 25 | Citations (PDF) |
| 354 | Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene | 4.9 | 537 | Citations (PDF) |
| 355 | Reparameterization of hybrid functionals based on energy differences of states of different multiplicity | 1.4 | 1,308 | Citations (PDF) |
| 356 | 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 | 1.4 | 57 | Citations (PDF) |
| 357 | Dinuclear Diazene Iron and Ruthenium Complexes as Models for Studying Nitrogenase Activity | 3.4 | 55 | Citations (PDF) |
| 358 | Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions | 1.8 | 10 | Citations (PDF) |
| 359 | Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations | 2.1 | 20 | Citations (PDF) |
| 360 | A comparative study of finite nucleus models for low-lying states of few-electron high-Z atoms | 2.8 | 19 | Citations (PDF) |
| 361 | A quantum chemical study on the stability of [3n]-allenophanes (n = 2–4) | 2.8 | 12 | Citations (PDF) |
| 362 | Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock and MCSCF calculations of atomic structures: I. Theoretical considerations | 1.8 | 16 | Citations (PDF) |
| 363 | Welche Bedeutung haben Theoretische Konzepte in der Chemie? | 0.3 | 3 | Citations (PDF) |
| 364 | On the Bonding Properties of Diphosphanylmethanide Complexes with the Group-14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent Oxidation States | 1.9 | 8 | Citations (PDF) |
| 365 | Experimental Evidence for the Existence of Neutral P6: A New Allotrope of Phosphorus | 14.9 | 24 | Citations (PDF) |
| 366 | Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent and Tetravalent Oxidation States | 4.6 | 24 | Citations (PDF) |
| 367 | Isoelectronic Arduengo-Type Carbene Analogues with the Group IIIa Elements Boron, Aluminum, Gallium, and Indium | 1.9 | 69 | Citations (PDF) |
| 368 | Theoretical Methods for Supramolecular Chemistry 0, , 419-471 | | 0 | Citations (PDF) |
| 369 | Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination | 2.7 | 3 | Citations (PDF) |
