| 1 | Self-consistent Quantum Linear Response with a Polarizable Embedding Environment | 2.7 | 2 | Citations (PDF) |
| 2 | Fluorescent Rhodopsins: A Challenging Test for Cost-Effective QM/MM Approaches | 2.7 | 3 | Citations (PDF) |
| 3 | Color Tuning in Bovine Rhodopsin through Polarizable Embedding | 2.9 | 8 | Citations (PDF) |
| 4 | The variational quantum eigensolver self-consistent field method within a polarizable embedded framework | 3.0 | 9 | Citations (PDF) |
| 5 | Which Options Exist for NISQ-Friendly Linear Response Formulations? | 5.5 | 14 | Citations (PDF) |
| 6 | Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer | 5.5 | 10 | Citations (PDF) |
| 7 | Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems | 5.5 | 3 | Citations (PDF) |
| 8 | Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing | 5.5 | 13 | Citations (PDF) |
| 9 | Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein | 2.9 | 4 | Citations (PDF) |
| 10 | Importance of Polarizable Embedding for Absorption Spectrum Calculations of <i>Arabidopsis thaliana</i> Cryptochrome 1 | 2.9 | 8 | Citations (PDF) |
| 11 | Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators | 2.7 | 4 | Citations (PDF) |
| 12 | Molecular Insights from Spectral and Computational Studies on Crystalline and Amorphous Telmisartan | 3.5 | 2 | Citations (PDF) |
| 13 | Divergences in classical and quantum linear response and equation of motion formulations | 3.0 | 3 | Citations (PDF) |
| 14 | The impact of acyl-CoA:cholesterol transferase (ACAT) inhibitors on biophysical membrane properties depends on membrane lipid composition | 3.5 | 2 | Citations (PDF) |
| 15 | Dissociation Energies via Embedding Techniques | 2.7 | 0 | Citations (PDF) |
| 16 | Introducing SpaceGA: A Search Tool to Accelerate Large Virtual Screenings of Combinatorial Libraries | 5.0 | 4 | Citations (PDF) |
| 17 | Stereospecific Properties and Intracellular Transport of Novel Intrinsically Fluorescent Neurosteroids | 3.9 | 1 | Citations (PDF) |
| 18 | Substrate selectivity and inhibition of histidine JmjC hydroxylases MINA53 and NO66 | 3.5 | 3 | Citations (PDF) |
| 19 | The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation | 2.4 | 13 | Citations (PDF) |
| 20 | Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model | 2.9 | 7 | Citations (PDF) |
| 21 | Molecular Recognition of Methacryllysine and Crotonyllysine by the AF9 YEATS Domain | 4.5 | 5 | Citations (PDF) |
| 22 | Facile Suzuki Coupling Strategy toward New Nile Red Derivatives with Improved Two‐Photon Brightness | 2.5 | 3 | Citations (PDF) |
| 23 | The role of Trp79 in β‐actin on histidine methyltransferase SETD3 catalysis | 2.7 | 5 | Citations (PDF) |
| 24 | Natamycin interferes with ergosterol-dependent lipid phases in model membranes | 2.8 | 9 | Citations (PDF) |
| 25 | Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model | 2.9 | 5 | Citations (PDF) |
| 26 | Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket | 1.4 | 0 | Citations (PDF) |
| 27 | Importance of Ile71 in β-actin on histidine methyltransferase SETD3 catalysis | 2.7 | 7 | Citations (PDF) |
| 28 | Recognition of Dimethylarginine Analogues by Tandem Tudor Domain Protein Spindlin1 | 4.4 | 5 | Citations (PDF) |
| 29 | Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding | 5.5 | 14 | Citations (PDF) |
| 30 | Mechanism behind Polysorbates’ Inhibitory Effect on P-Glycoprotein | 4.4 | 10 | Citations (PDF) |
| 31 | Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and <i>Para</i>-nitrophenolate in Water | 5.5 | 3 | Citations (PDF) |
| 32 | Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model | 5.5 | 1 | Citations (PDF) |
| 33 | Direct observation of nystatin binding to the plasma membrane of living cells | 2.3 | 16 | Citations (PDF) |
| 34 | Recent developments in the medicinal chemistry of single boron atom-containing compounds | 13.2 | 111 | Citations (PDF) |
| 35 | Preparation of organocobalt(<scp>iii</scp>) complexes <i>via</i> O<sub>2</sub> activation | 3.2 | 12 | Citations (PDF) |
| 36 | Frontiers in Multiscale Modeling of Photoreceptor Proteins | 2.9 | 42 | Citations (PDF) |
| 37 | Modeling One‐ and Two‐Photon Excitation of 4′‐(Hydroxymethyl)‐4,5′,8‐trimethylpsoralen in Complex with DNA: Solving Electron Spill‐Out Problems in Polarizable QM/MM Calculations | 2.9 | 6 | Citations (PDF) |
| 38 | Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees | 5.5 | 10 | Citations (PDF) |
| 39 | Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model | 5.5 | 15 | Citations (PDF) |
| 40 | Photophysical and Structural Characterization of Intrinsically Fluorescent Sterol Aggregates | 2.9 | 4 | Citations (PDF) |
| 41 | β‐Actin Peptide‐Based Inhibitors of Histidine Methyltransferase SETD3 | 3.2 | 17 | Citations (PDF) |
| 42 | Nitrogen <i>K</i>-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods | 4.6 | 17 | Citations (PDF) |
| 43 | Modeling environmental effects in two-photon circular dichroism calculations | 1.4 | 1 | Citations (PDF) |
| 44 | Computational and photophysical characterization of a Laurdan malononitrile derivative | 2.8 | 6 | Citations (PDF) |
| 45 | Substituted 9-Diethylaminobenzo[<i>a</i>]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties | 3.8 | 36 | Citations (PDF) |
| 46 | Polarizable Embedding as a Tool to Address Light-Responsive Biological Systems | 0.0 | 4 | Citations (PDF) |
| 47 | Photophysical investigation of two emissive nucleosides exhibiting gigantic stokes shifts | 2.7 | 2 | Citations (PDF) |
| 48 | Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein | 2.3 | 15 | Citations (PDF) |
| 49 | Polarizable Density Embedding for Large Biomolecular Systems | 5.5 | 11 | Citations (PDF) |
| 50 | Membrane organization and intracellular transport of a fluorescent analogue of 27-hydroxycholesterol | 2.7 | 13 | Citations (PDF) |
| 51 | Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes | 2.9 | 2 | Citations (PDF) |
| 52 | One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF3, F and Br-substituted analogues | 2.7 | 21 | Citations (PDF) |
| 53 | Discovery of a Potent Adenine–Benzyltriazolo–Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA | 6.9 | 27 | Citations (PDF) |
| 54 | Mechanistic Insight into Lipid Binding to Yeast Niemann Pick Type C2 Protein | 2.9 | 13 | Citations (PDF) |
| 55 | Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity | 5.0 | 4 | Citations (PDF) |
| 56 | Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems | 3.0 | 63 | Citations (PDF) |
| 57 | Hole Hopping through Cytochrome P450 | 2.9 | 10 | Citations (PDF) |
| 58 | Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation | 5.5 | 1 | Citations (PDF) |
| 59 | Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials | 5.5 | 42 | Citations (PDF) |
| 60 | Computational Characterization of a Cholesterol-Based Molecular Rotor in Lipid Membranes | 2.9 | 6 | Citations (PDF) |
| 61 | Discovery of piperidine-substituted thiazolo[5,4-d]pyrimidine derivatives as potent and orally bioavailable HIV-1 non-nucleoside reverse transcriptase inhibitors | 5.9 | 30 | Citations (PDF) |
| 62 | CPPE: An Open-Source C++ and Python Library for Polarizable Embedding | 5.5 | 29 | Citations (PDF) |
| 63 | Rational Design of Nile Red Analogs for Sensing in Membranes | 2.9 | 10 | Citations (PDF) |
| 64 | Rational design of novel fluorescent analogues of cholesterol: a “step-by-step” computational study | 2.8 | 7 | Citations (PDF) |
| 65 | Molecular design opportunities presented by solvent‐exposed regions of target proteins | 13.4 | 45 | Citations (PDF) |
| 66 | Overview of Recent Strategic Advances in Medicinal Chemistry | 6.9 | 159 | Citations (PDF) |
| 67 | Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands | 1.4 | 0 | Citations (PDF) |
| 68 | Computational Modeling Explains the Multi Sterol Ligand Specificity of the N-Terminal Domain of Niemann–Pick C1-Like 1 Protein | 4.4 | 7 | Citations (PDF) |
| 69 | Response properties of embedded molecules through the polarizable embedding model | 2.1 | 47 | Citations (PDF) |
| 70 | Design, synthesis, and biologic evaluation of novel galloyl derivatives as <scp>HIV</scp>‐1 <scp>RN</scp>ase H inhibitors | 3.2 | 17 | Citations (PDF) |
| 71 | The Journey of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) from Lab to Clinic | 6.9 | 167 | Citations (PDF) |
| 72 | Modeling magnetic circular dichroism within the polarizable embedding approach | 1.4 | 8 | Citations (PDF) |
| 73 | Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies | 3.4 | 18 | Citations (PDF) |
| 74 | Density-Dependent Formulation of Dispersion–Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models | 5.5 | 27 | Citations (PDF) |
| 75 | Polarizable Density Embedding Coupled Cluster Method | 5.5 | 22 | Citations (PDF) |
| 76 | Structural design of intrinsically fluorescent oxysterols | 2.7 | 13 | Citations (PDF) |
| 77 | One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions | 5.5 | 5 | Citations (PDF) |
| 78 | Modeling of Magnetic Circular Dichroism and UV/Vis Absorption Spectra Using Fluctuating Charges or Polarizable Embedding within a Resonant-Convergent Response Theory Formalism | 5.5 | 12 | Citations (PDF) |
| 79 | Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better? | 5.5 | 30 | Citations (PDF) |
| 80 | The Reaction of Oxy Hemoglobin with Nitrite: Mechanism, Antioxidant-Modulated Effect, and Implications for Blood Substitute Evaluation | 4.4 | 32 | Citations (PDF) |
| 81 | Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems | 5.5 | 29 | Citations (PDF) |
| 82 | Absorption Spectra of FAD Embedded in Cryptochromes | 4.6 | 21 | Citations (PDF) |
| 83 | Assessing frequency-dependent site polarisabilities in linear response polarisable embedding | 2.4 | 12 | Citations (PDF) |
| 84 | Computational Approach to Evaluation of Optical Properties of Membrane Probes | 5.5 | 11 | Citations (PDF) |
| 85 | An averaged polarizable potential for multiscale modeling in phospholipid membranes | 4.9 | 14 | Citations (PDF) |
| 86 | Very Strong Binding for a Neutral Calix[4]pyrrole Receptor Displaying Positive Allosteric Binding | 3.8 | 9 | Citations (PDF) |
| 87 | Optimization and transferability of non‐electrostatic repulsion in the polarizable density embedding model | 4.9 | 5 | Citations (PDF) |
| 88 | Relativistic Polarizable Embedding | 5.5 | 17 | Citations (PDF) |
| 89 | Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions | 5.5 | 22 | Citations (PDF) |
| 90 | Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach | 5.5 | 14 | Citations (PDF) |
| 91 | A quantum-mechanical perspective on linear response theory within polarizable embedding | 3.0 | 15 | Citations (PDF) |
| 92 | Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling | 4.6 | 61 | Citations (PDF) |
| 93 | The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein | 5.5 | 38 | Citations (PDF) |
| 94 | Revealing Nucleic Acid Mutations Using Förster Resonance Energy Transfer-Based Probes | 4.0 | 19 | Citations (PDF) |
| 95 | Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method | 2.7 | 4 | Citations (PDF) |
| 96 | Embedding beyond electrostatics—The role of wave function confinement | 3.0 | 21 | Citations (PDF) |
| 97 | Local electric fields and molecular properties in heterogeneous environments through polarizable embedding | 2.8 | 69 | Citations (PDF) |
| 98 | Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties | 5.5 | 48 | Citations (PDF) |
| 99 | Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems | 2.8 | 24 | Citations (PDF) |
| 100 | Computational Approach for Studying Optical Properties of DNA Systems in Solution | 5.5 | 27 | Citations (PDF) |
| 101 | Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein | 2.9 | 18 | Citations (PDF) |
| 102 | Excited states in large molecular systems through polarizable embedding | 2.8 | 87 | Citations (PDF) |
| 103 | Multipole moments for embedding potentials: Exploring different atomic allocation algorithms | 4.9 | 7 | Citations (PDF) |
| 104 | How Far Does a Receptor Influence Vibrational Properties of an Odorant? | 2.5 | 17 | Citations (PDF) |
| 105 | Polarizable embedding with a multiconfiguration short-range density functional theory linear response method | 3.0 | 29 | Citations (PDF) |
| 106 | Biochemical and Computational Analysis of the Substrate Specificities of Cfr and RlmN Methyltransferases | 2.5 | 7 | Citations (PDF) |
| 107 | Design of new fluorescent cholesterol and ergosterol analogs: Insights from theory | 2.3 | 17 | Citations (PDF) |
| 108 | Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm–Dancoff Approximation | 5.5 | 49 | Citations (PDF) |
| 109 | Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy | 2.7 | 91 | Citations (PDF) |
| 110 | Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers | 2.7 | 3 | Citations (PDF) |
| 111 | One- and Two-Photon Absorption of a Spiropyran–Merocyanine System: Experimental and Theoretical Studies | 2.9 | 31 | Citations (PDF) |
| 112 | Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone | 3.0 | 19 | Citations (PDF) |
| 113 | Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches | 5.5 | 18 | Citations (PDF) |
| 114 | Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP | 2.8 | 215 | Citations (PDF) |
| 115 | Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials | 5.5 | 55 | Citations (PDF) |
| 116 | Relation between Nonlinear Optical Properties of Push–Pull Molecules and Metric of Charge Transfer Excitations | 5.5 | 44 | Citations (PDF) |
| 117 | A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method | 2.7 | 5 | Citations (PDF) |
| 118 | Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines | 2.8 | 24 | Citations (PDF) |
| 119 | Ultramild Protein‐Mediated Click Chemistry Creates Efficient Oligonucleotide Probes for Targeting and Detecting Nucleic Acids | 2.7 | 7 | Citations (PDF) |
| 120 | Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H<sub>2</sub> Binding Site in Open and Closed Protein Conformations | 1.5 | 3 | Citations (PDF) |
| 121 | Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H<sub>2</sub> Binding Site in Open and Closed Protein Conformations | 14.9 | 22 | Citations (PDF) |
| 122 | Mutations in the Bacterial Ribosomal Protein L3 and Their Association with Antibiotic Resistance | 4.3 | 44 | Citations (PDF) |
| 123 | The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene | 2.2 | 3 | Citations (PDF) |
| 124 | Enhancement of Internal Motions of Lysozyme through Interaction with Gold Nanoclusters and its Optical Imaging | 3.2 | 19 | Citations (PDF) |
| 125 | Analysis of computational models for an accurate study of electronic excitations in GFP | 2.8 | 53 | Citations (PDF) |
| 126 | Lanczos-driven coupled–cluster damped linear response theory for molecules in polarizable environments | 3.0 | 21 | Citations (PDF) |
| 127 | Identifying the Hamiltonian structure in linear response theory | 3.0 | 12 | Citations (PDF) |
| 128 | Low-voltage organic phototransistors based on naphthyl end-capped oligothiophene nanofibers | 2.6 | 24 | Citations (PDF) |
| 129 | The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model | 2.6 | 12 | Citations (PDF) |
| 130 | Synthesis, biological evaluation and molecular modelling studies of 4-anilinoquinazoline derivatives as protein kinase inhibitors | 2.7 | 18 | Citations (PDF) |
| 131 | The <scp>D</scp>alton quantum chemistry program system | 19.3 | 1,374 | Citations (PDF) |
| 132 | Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of “miniSOG”, a protein-encased flavin | 2.8 | 25 | Citations (PDF) |
| 133 | Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead | 2.1 | 15 | Citations (PDF) |
| 134 | Computational assignment of redox states to Coulomb blockade diamonds | 2.8 | 13 | Citations (PDF) |
| 135 | Theoretical <sup>57</sup>Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates | 2.8 | 22 | Citations (PDF) |
| 136 | Dual mechanism of HIV-1 integrase and RNase H inhibition by diketo derivatives – a computational study | 4.5 | 6 | Citations (PDF) |
| 137 | Binding free energy based structural dynamics analysis of HIV-1 RT RNase H–inhibitor complexes | 1.4 | 18 | Citations (PDF) |
| 138 | Promising two-photon probes for in vivo detection of β amyloid deposits | 4.2 | 27 | Citations (PDF) |
| 139 | Simulations of Light Absorption of Carbon Particles in Nanoaerosol Clusters | 2.7 | 8 | Citations (PDF) |
| 140 | Dehydroergosterol as an Analogue for Cholesterol: Why It Mimics Cholesterol So Well—or Does It? | 2.9 | 35 | Citations (PDF) |
| 141 | Self-Aggregation and Optical Absorption of Stilbazolium Merocyanine in Chloroform | 2.9 | 20 | Citations (PDF) |
| 142 | Basis set error estimation for DFT calculations of electronic g‐tensors for transition metal complexes | 4.9 | 3 | Citations (PDF) |
| 143 | Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method | 5.5 | 50 | Citations (PDF) |
| 144 | Convergence of environment polarization effects in multiscale modeling of excitation energies | 2.6 | 37 | Citations (PDF) |
| 145 | Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential | 5.5 | 39 | Citations (PDF) |
| 146 | Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing | 5.5 | 13 | Citations (PDF) |
| 147 | Inhibitor Ranking through QM Based Chelation Calculations for Virtual Screening of HIV-1 RNase H Inhibition | 2.5 | 17 | Citations (PDF) |
| 148 | Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in<i>para</i>-nitroaniline | 2.4 | 90 | Citations (PDF) |
| 149 | Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics | 2.9 | 18 | Citations (PDF) |
| 150 | A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na<sup>+</sup>in aqueous solution | 2.8 | 20 | Citations (PDF) |
| 151 | On the Photophysics of Carotenoids: A Multireference DFT Study of Peridinin | 2.9 | 53 | Citations (PDF) |
| 152 | Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex | 5.5 | 57 | Citations (PDF) |
| 153 | pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe | 5.5 | 13 | Citations (PDF) |
| 154 | A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field Theory | 0.0 | 13 | Citations (PDF) |
| 155 | Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants | 2.8 | 36 | Citations (PDF) |
| 156 | EPR spin Hamiltonian parameters of encapsulated spin-labels: impact of the hydrogen bonding topology | 2.8 | 4 | Citations (PDF) |
| 157 | Two‐Photon Solvatochromism II: Experimental and Theoretical Study of Solvent Effects on the Two‐Photon Absorption Spectrum of Reichardt’s Dye | 2.0 | 38 | Citations (PDF) |
| 158 | A polarizable embedding DFT study of one-photon absorption in fluorescent proteins | 2.8 | 46 | Citations (PDF) |
| 159 | Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution | 5.5 | 136 | Citations (PDF) |
| 160 | Coordination‐Driven Switching of a Preorganized and Cooperative Calix[4]pyrrole Receptor | 3.4 | 6 | Citations (PDF) |
| 161 | Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation | 2.9 | 50 | Citations (PDF) |
| 162 | Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory | 5.5 | 38 | Citations (PDF) |
| 163 | Association Dynamics and Linear and Nonlinear Optical Properties of an <i>N</i>-Acetylaladanamide Probe in a POPC Membrane | 15.7 | 29 | Citations (PDF) |
| 164 | Revealing Spectral Features in Two-Photon Absorption Spectrum of Hoechst 33342: A Combined Experimental and Quantum-Chemical Study | 2.9 | 24 | Citations (PDF) |
| 165 | Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe | 4.6 | 30 | Citations (PDF) |
| 166 | The multi-configuration self-consistent field method within a polarizable embedded framework | 3.0 | 49 | Citations (PDF) |
| 167 | Virtual Screening Models for Prediction of HIV-1 RT Associated RNase H Inhibition | 2.5 | 31 | Citations (PDF) |
| 168 | Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations | 5.5 | 9 | Citations (PDF) |
| 169 | How Crucial Are Finite Temperature and Solvent Effects on Structure and Absorption Spectra of Si<sub>10</sub>? | 3.2 | 4 | Citations (PDF) |
| 170 | A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein | 2.8 | 82 | Citations (PDF) |
| 171 | Color modeling of protein optical probes | 2.8 | 40 | Citations (PDF) |
| 172 | Quantification of the π–π Interactions that Govern Tertiary Structure in Donor–Acceptor [2]Pseudorotaxanes | 15.7 | 34 | Citations (PDF) |
| 173 | Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore | 4.6 | 56 | Citations (PDF) |
| 174 | Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril | 5.5 | 20 | Citations (PDF) |
| 175 | PERI–CC2: A Polarizable Embedded RI-CC2 Method | 5.5 | 79 | Citations (PDF) |
| 176 | Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths | 5.5 | 28 | Citations (PDF) |
| 177 | NMR Spin–Spin Coupling Constants in Polymethine Dyes as Polarity Indicators | 3.4 | 14 | Citations (PDF) |
| 178 | Parallelization of the polarizable embedding scheme for higher-order response functions | 2.4 | 2 | Citations (PDF) |
| 179 | Basis Set Convergence of Indirect Spin–Spin Coupling Constants in the Kohn–Sham Limit for Several Small Molecules | 2.7 | 65 | Citations (PDF) |
| 180 | A Click Chemistry Approach to Pleuromutilin Derivatives, Part 2: Conjugates with Acyclic Nucleosides and Their Ribosomal Binding and Antibacterial Activity | 6.9 | 34 | Citations (PDF) |
| 181 | The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution | 2.9 | 42 | Citations (PDF) |
| 182 | Performance of popular XC‐functionals for the description of excitation energies in GFP‐like chromophore models | 2.1 | 54 | Citations (PDF) |
| 183 | Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals | 2.8 | 33 | Citations (PDF) |
| 184 | On the importance of excited state dynamic response electron correlation in polarizable embedding methods | 4.9 | 42 | Citations (PDF) |
| 185 | Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein | 15.7 | 135 | Citations (PDF) |
| 186 | Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein | 2.8 | 39 | Citations (PDF) |
| 187 | Scrutinizing the effects of polarization in QM/MM excited state calculations | 2.8 | 98 | Citations (PDF) |
| 188 | Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution | 2.8 | 66 | Citations (PDF) |
| 189 | Density Functional Theory/Molecular Mechanics Approach for Electronic <i>g</i>-Tensors of Solvated Molecules | 2.9 | 20 | Citations (PDF) |
| 190 | Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations | 5.5 | 78 | Citations (PDF) |
| 191 | Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc–Zn | 5.5 | 96 | Citations (PDF) |
| 192 | Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method | 2.9 | 124 | Citations (PDF) |
| 193 | Conformational Dependence of Isotropic Polarizabilities | 5.5 | 14 | Citations (PDF) |
| 194 | Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration | 15.7 | 59 | Citations (PDF) |
| 195 | Density Functional Restricted–Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution | 5.5 | 19 | Citations (PDF) |
| 196 | Demystifying the solvatochromic reversal in Brooker’s merocyanine dye | 2.8 | 57 | Citations (PDF) |
| 197 | Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case | 2.6 | 6 | Citations (PDF) |
| 198 | Molecular Properties through Polarizable Embedding | 0.0 | 167 | Citations (PDF) |
| 199 | A theoretical investigation of gas phase NO3 initiated nitration of p-cresol | 2.2 | 11 | Citations (PDF) |
| 200 | Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches | 2.1 | 18 | Citations (PDF) |
| 201 | Computational protocols for prediction of solute NMR relative chemical shifts. A case study of <scp>L</scp>‐tryptophan in aqueous solution | 4.9 | 26 | Citations (PDF) |
| 202 | The coupling constant polarizability and hyperpolarizabilty of <sup>1</sup><i>J</i>(NH) in <i>N</i>‐methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation | 4.9 | 4 | Citations (PDF) |
| 203 | Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling constants: Carbocycles | 2.2 | 33 | Citations (PDF) |
| 204 | The polarizable embedding coupled cluster method | 3.0 | 124 | Citations (PDF) |
| 205 | Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide | 3.0 | 9 | Citations (PDF) |
| 206 | Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches | 2.8 | 24 | Citations (PDF) |
| 207 | Estimates of ligand-binding affinities supported by quantum mechanical methods | 3.4 | 21 | Citations (PDF) |
| 208 | Excited States in Solution through Polarizable Embedding | 5.5 | 324 | Citations (PDF) |
| 209 | Ligand Affinities Estimated by Quantum Chemical Calculations | 5.5 | 82 | Citations (PDF) |
| 210 | Nonlinear Optical Effects Induced by Nanoparticles in Symmetric Molecules | 3.2 | 16 | Citations (PDF) |
| 211 | Nonpolar Solvation Free Energies of Protein−Ligand Complexes | 5.5 | 32 | Citations (PDF) |
| 212 | Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide | 5.5 | 21 | Citations (PDF) |
| 213 | Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study | 5.5 | 77 | Citations (PDF) |
| 214 | The Effect of Solvation on the Mean Excitation Energy of Glycine | 4.6 | 20 | Citations (PDF) |
| 215 | Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD | 3.0 | 79 | Citations (PDF) |
| 216 | Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques | 2.9 | 55 | Citations (PDF) |
| 217 | Inclusion of Terpenoid Plant Extracts in Lipid Bilayers Investigated by Molecular Dynamics Simulations | 2.9 | 46 | Citations (PDF) |
| 218 | Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship | 7.5 | 94 | Citations (PDF) |
| 219 | On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions | 2.8 | 26 | Citations (PDF) |
| 220 | Interpretation of the Ultrafast Photoinduced Processes in Pentacene Thin Films | 15.7 | 59 | Citations (PDF) |
| 221 | Gas phase optical rotation calculated from coupled cluster theory with zero‐point vibrational corrections from density functional theory | 3.4 | 37 | Citations (PDF) |
| 222 | How accurate are continuum solvation models for drug-like molecules? | 3.1 | 71 | Citations (PDF) |
| 223 | Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method | 2.8 | 39 | Citations (PDF) |
| 224 | Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model | 5.5 | 283 | Citations (PDF) |
| 225 | Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics | 3.0 | 50 | Citations (PDF) |
| 226 | On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution | 3.0 | 43 | Citations (PDF) |
| 227 | Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants | 2.8 | 52 | Citations (PDF) |
| 228 | Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles | 2.8 | 16 | Citations (PDF) |
| 229 | Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation | 2.2 | 8 | Citations (PDF) |
| 230 | On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding | 5.5 | 53 | Citations (PDF) |
| 231 | Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches | 2.7 | 17 | Citations (PDF) |
| 232 | Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450 | 5.5 | 26 | Citations (PDF) |
| 233 | A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties | 3.0 | 23 | Citations (PDF) |
| 234 | On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution | 3.0 | 83 | Citations (PDF) |
| 235 | Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach | 0.3 | 4 | Citations (PDF) |
| 236 | An improved method to predict the entropy term with the MM/PBSA approach | 3.1 | 135 | Citations (PDF) |
| 237 | Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods | 0.0 | 4 | Citations (PDF) |
| 238 | Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations | 3.0 | 19 | Citations (PDF) |
| 239 | Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde | 3.0 | 153 | Citations (PDF) |
| 240 | Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models | 3.0 | 67 | Citations (PDF) |
| 241 | Prediction and Rationalization of the pH Dependence of the Activity and Stability of Family 11 Xylanases | 2.9 | 25 | Citations (PDF) |
| 242 | Calculation of Vibrational Infrared Intensities and Raman Activities Using Explicit Anharmonic Wave Functions | 2.7 | 47 | Citations (PDF) |
| 243 | Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches | 2.7 | 75 | Citations (PDF) |
| 244 | How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models | 2.7 | 62 | Citations (PDF) |
| 245 | Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water | 2.8 | 3 | Citations (PDF) |
| 246 | Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide | 15.7 | 78 | Citations (PDF) |
| 247 | Uptake of Phenol on Aerosol Particles† | 2.7 | 18 | Citations (PDF) |
| 248 | THE (HYPER)POLARIZABILITIES OF LIQUID WATER MODELLED USING COUPLED CLUSTER/MOLECULAR MECHANICS RESPONSE THEORY METHODS 2006, , 215-281 | | 0 | Citations (PDF) |
| 249 | The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method | 2.8 | 19 | Citations (PDF) |
| 250 | Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties | 3.0 | 81 | Citations (PDF) |
| 251 | Linear response functions for a vibrational configuration interaction state | 3.0 | 51 | Citations (PDF) |
| 252 | Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method | 3.0 | 58 | Citations (PDF) |
| 253 | Two-photon absorption cross sections: An investigation of solvent effects. Theoretical studies on formaldehyde and water | 3.0 | 38 | Citations (PDF) |
| 254 | Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution | 2.8 | 95 | Citations (PDF) |
| 255 | Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids | 2.7 | 51 | Citations (PDF) |
| 256 | Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution | 2.7 | 109 | Citations (PDF) |
| 257 | Solvent effects on the n→π[sup ∗] electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study | 3.0 | 77 | Citations (PDF) |
| 258 | A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures | 2.8 | 18 | Citations (PDF) |
| 259 | Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods | 3.0 | 69 | Citations (PDF) |
| 260 | A Theoretical Study of the Reaction between CH3S(OH)CH3and O2† | 2.7 | 30 | Citations (PDF) |
| 261 | Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods† | 2.7 | 52 | Citations (PDF) |
| 262 | Then→ π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study† | 2.7 | 45 | Citations (PDF) |
| 263 | Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model | 2.7 | 42 | Citations (PDF) |
| 264 | Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method | 1.5 | 14 | Citations (PDF) |
| 265 | Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water | 2.7 | 77 | Citations (PDF) |
| 266 | A CC2 dielectric continuum model and a CC2 molecular mechanics model | 2.4 | 39 | Citations (PDF) |
| 267 | Linear response functions for coupled cluster/molecular mechanics including polarization interactions | 3.0 | 123 | Citations (PDF) |
| 268 | Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods | 3.0 | 55 | Citations (PDF) |
| 269 | The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories | 2.4 | 132 | Citations (PDF) |
| 270 | Polarizability of molecular clusters as calculated by a dipole interaction model | 3.0 | 191 | Citations (PDF) |
| 271 | Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method | 2.8 | 51 | Citations (PDF) |
| 272 | Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study | 2.9 | 42 | Citations (PDF) |
| 273 | The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach | 3.0 | 70 | Citations (PDF) |
| 274 | Reduced Density Matrix Formulation of Quantum Linear Response | 5.5 | 4 | Citations (PDF) |
