| 1 | On the role of α-alumina in the origin of life: Surface-driven assembly of amino acids | 10.9 | 4 | Citations (PDF) |
| 2 | Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach | 2.8 | 1 | Citations (PDF) |
| 3 | Glycan-Driven Formation of Raft-Like Domains with Hierarchical Periodic Nanoarrays on Dendrimersome Synthetic Cells | 5.1 | 4 | Citations (PDF) |
| 4 | Topological properties of interfacial hydrogen bond networks | 3.4 | 22 | Citations (PDF) |
| 5 | Understanding Strain and Failure of a Knot in Polyethylene Using Molecular Dynamics with Machine-Learned Potentials | 4.2 | 8 | Citations (PDF) |
| 6 | Proton Transport Scenarios in Sulfuric Acid Explored via Ab Initio Molecular Dynamics Simulations | 2.7 | 2 | Citations (PDF) |
| 7 | Molecular dynamics studies of knotted polymers | 2.8 | 3 | Citations (PDF) |
| 8 | Alan Graham MacDiarmid. 14 April 1927—7 February 2007 | 0.0 | 1 | Citations (PDF) |
| 9 | Molecular Engineering of pH-Responsive Anchoring Systems onto Poly(ethylene glycol) Corona | 15.0 | 15 | Citations (PDF) |
| 10 | Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional | 3.6 | 17 | Citations (PDF) |
| 11 | Why Dissolving Salt in Water Decreases Its Dielectric Permittivity | 8.2 | 59 | Citations (PDF) |
| 12 | Understanding the Anomalous Diffusion of Water in Aqueous Electrolytes Using Machine Learned Potentials | 4.2 | 31 | Citations (PDF) |
| 13 | Co-assembly of liposomes, Dendrimersomes, and Polymersomes with amphiphilic Janus dendrimers conjugated to Mono- and Tris-Nitrilotriacetic Acid (NTA, TrisNTA) enhances protein recruitment | 4.3 | 19 | Citations (PDF) |
| 14 | Dissolving salt is not equivalent to applying a pressure on water | 13.7 | 102 | Citations (PDF) |
| 15 | SPICA Force Field for Proteins and Peptides | 5.1 | 58 | Citations (PDF) |
| 16 | Potential Pro-Inflammatory Effect of Vitamin E Analogs through Mitigation of Tetrahydrocannabinol (THC) Binding to the Cannabinoid 2 Receptor | 4.4 | 3 | Citations (PDF) |
| 17 | Superhydrophilicity of
α
-alumina surfaces results from tight binding of interfacial waters to specific aluminols | 9.9 | 35 | Citations (PDF) |
| 18 | Adaptive insertion of a hydrophobic anchor into a poly(ethylene glycol) host for programmable surface functionalization | 18.7 | 35 | Citations (PDF) |
| 19 | Understanding the Dynamics of the Structural States of Cannabinoid Receptors and the Role of Different Modulators | 2.6 | 2 | Citations (PDF) |
| 20 | Unraveling topology-induced shape transformations in dendrimersomes | 2.6 | 30 | Citations (PDF) |
| 21 | Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite | 9.3 | 26 | Citations (PDF) |
| 22 | Importance of nuclear quantum effects on the hydration of chloride ion | 2.7 | 18 | Citations (PDF) |
| 23 | Chain-End Modification: A Starting Point for Controlling Polymer Crystal Nucleation | 5.0 | 16 | Citations (PDF) |
| 24 | Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening | 4.5 | 37 | Citations (PDF) |
| 25 | Enhanced Concanavalin A Binding to Preorganized Mannose Nanoarrays in Glycodendrimersomes Revealed Multivalent Interactions | 1.4 | 0 | Citations (PDF) |
| 26 | Enhanced Concanavalin A Binding to Preorganized Mannose Nanoarrays in Glycodendrimersomes Revealed Multivalent Interactions | 14.4 | 46 | Citations (PDF) |
| 27 | From examining the relationship between (corona)viral adhesins and galectins to glyco-perspectives | 2.2 | 7 | Citations (PDF) |
| 28 | Investigations of water/oxide interfaces by molecular dynamics simulations | 18.7 | 57 | Citations (PDF) |
| 29 | Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease as Potential Leads for COVID-19 Treatment | 4.5 | 17 | Citations (PDF) |
| 30 | Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil | 2.5 | 15 | Citations (PDF) |
| 31 | Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials | 2.7 | 76 | Citations (PDF) |
| 32 | Chopin and his World. Ed. by Jonathan D. Bellman and Halina Goldberg | 0.0 | 0 | Citations (PDF) |
| 33 | A Phenomenological Model of the LS2 Ion Channel | 0.1 | 0 | Citations (PDF) |
| 34 | First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional | 4.2 | 30 | Citations (PDF) |
| 35 | Property Decoupling across the Embryonic Nucleus–Melt Interface during Polymer Crystal Nucleation | 2.7 | 23 | Citations (PDF) |
| 36 | Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene | 4.5 | 13 | Citations (PDF) |
| 37 | Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin | 2.2 | 19 | Citations (PDF) |
| 38 | Probing Heterogeneous Charge Distributions at the α-Al2O3(0001)/H2O Interface | 15.0 | 42 | Citations (PDF) |
| 39 | Lone Pair Rotational Dynamics in Solids | 8.2 | 18 | Citations (PDF) |
| 40 | Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon | 2.7 | 8 | Citations (PDF) |
| 41 | Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations | 2.7 | 34 | Citations (PDF) |
| 42 | Different bonding type along each crystallographic axis: Computational study of poly(
p
-phenylene terephthalamide) | 2.7 | 10 | Citations (PDF) |
| 43 | Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers fromab initiocalculations | 5.0 | 28 | Citations (PDF) |
| 44 | Halogen Bond Structure and Dynamics from Molecular Simulations | 2.7 | 14 | Citations (PDF) |
| 45 | Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine | 10.2 | 27 | Citations (PDF) |
| 46 | Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory | 2.5 | 8 | Citations (PDF) |
| 47 | Bond-Dependent Thole Model for Polarizability and Spectroscopy | 2.5 | 10 | Citations (PDF) |
| 48 | A coarse-grain model for entangled polyethylene melts and polyethylene crystallization | 2.8 | 42 | Citations (PDF) |
| 49 | Effect of Interlayer Co2+ on Structure and Charge Transfer in NiFe Layered Double Hydroxides | 3.1 | 13 | Citations (PDF) |
| 50 | Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface | 3.1 | 35 | Citations (PDF) |
| 51 | Tunable catalytic activity of cobalt-intercalated layered MnO2 for water oxidation through confinement and local ordering | 6.5 | 21 | Citations (PDF) |
| 52 | Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al2O3(001)–H2O Interface | 4.2 | 29 | Citations (PDF) |
| 53 | Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales | 2.8 | 18 | Citations (PDF) |
| 54 | TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism | 7.5 | 28 | Citations (PDF) |
| 55 | Divining the shape of nascent polymer crystal nuclei | 2.8 | 21 | Citations (PDF) |
| 56 | Bioactive cell-like hybrids from dendrimersomes with a human cell membrane and its components | 7.5 | 56 | Citations (PDF) |
| 57 | Aggregation of poly(
p
-phenylene terephthalamide) chains: Emergence of fiber defects | 2.7 | 11 | Citations (PDF) |
| 58 | Intramolecular Hydrogen Bonding Appetency for Conformational Penchants in Oxalohydrazide Fluoro Derivatives: NMR, MD, QTAIM, and NCI Studies | 2.5 | 12 | Citations (PDF) |
| 59 | Bioactivity-Guided Isolation of Potential Antidiabetic and Antihyperlipidemic Compounds fromTrigonella stellata | 3.6 | 20 | Citations (PDF) |
| 60 | Refined description of liquid and supercooled silicon from
ab initio
simulations | 3.4 | 11 | Citations (PDF) |
| 61 | Ion Channel Sensing: Are Fluctuations the Crux of the Matter? | 4.2 | 48 | Citations (PDF) |
| 62 | Mechanically Strong Polymer Sheets from Aligned Ultrahigh-Molecular-Weight Polyethylene Nanocomposites | 4.2 | 6 | Citations (PDF) |
| 63 | Light-induced dilation in nanosheets of charge-transfer complexes | 7.5 | 23 | Citations (PDF) |
| 64 | Losing supramolecular orientational memory via self-organization of a misfolded secondary structure | 3.9 | 19 | Citations (PDF) |
| 65 | Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer | 18.7 | 269 | Citations (PDF) |
| 66 | Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction | 17.0 | 279 | Citations (PDF) |
| 67 | Bioactive products from singlet oxygen photooxygenation of cannabinoids | 5.3 | 14 | Citations (PDF) |
| 68 | Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets | 5.0 | 28 | Citations (PDF) |
| 69 | Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water | 8.2 | 46 | Citations (PDF) |
| 70 | A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine | 2.4 | 34 | Citations (PDF) |
| 71 | Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (112̅0) Interfaces | 3.1 | 40 | Citations (PDF) |
| 72 | Bonding in the metallic molecular solid α-Gallium | 2.2 | 11 | Citations (PDF) |
| 73 | Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction | 15.0 | 170 | Citations (PDF) |
| 74 | Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics | 2.7 | 15 | Citations (PDF) |
| 75 | Small molecule modulation of voltage gated sodium channels | 6.4 | 14 | Citations (PDF) |
| 76 | Solvation dynamics in water confined within layered manganese dioxide | 2.7 | 13 | Citations (PDF) |
| 77 | A Free‐Standing Molecular Spin–Charge Converter for Ubiquitous Magnetic‐Energy Harvesting and Sensing | 24.5 | 27 | Citations (PDF) |
| 78 | Thermal Ripples in Model Molybdenum Disulfide Monolayers | 0.9 | 2 | Citations (PDF) |
| 79 | Ab initio theory and modeling of water | 7.5 | 455 | Citations (PDF) |
| 80 | X-ray absorption of liquid water by advanced
ab initio
methods | 3.4 | 12 | Citations (PDF) |
| 81 | Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation | 3.4 | 35 | Citations (PDF) |
| 82 | Tunable two-dimensional interfacial coupling in molecular heterostructures | 13.7 | 20 | Citations (PDF) |
| 83 | Chemical physics of water | 7.5 | 14 | Citations (PDF) |
| 84 | Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? | 2.7 | 40 | Citations (PDF) |
| 85 | Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations | 2.7 | 11 | Citations (PDF) |
| 86 | Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation | 1.4 | 35 | Citations (PDF) |
| 87 | Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation | 14.4 | 124 | Citations (PDF) |
| 88 | On the role of water density fluctuations in the inhibition of a proton channel | 7.5 | 39 | Citations (PDF) |
| 89 | Complex Arrangement of Orthogonal Nanoscale Columns via a Supramolecular Orientational Memory Effect | 15.3 | 50 | Citations (PDF) |
| 90 | Isolation of Acacetin from Calea urticifolia with Inhibitory Properties against Human Monoamine Oxidase-A and -B | 3.6 | 41 | Citations (PDF) |
| 91 | Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional | 18.7 | 926 | Citations (PDF) |
| 92 | Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin | 7.5 | 159 | Citations (PDF) |
| 93 | Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides | 3.4 | 27 | Citations (PDF) |
| 94 | Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes | 2.8 | 62 | Citations (PDF) |
| 95 | Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism | 2.8 | 79 | Citations (PDF) |
| 96 | Dissecting Molecular Aspects of Cell Interactions Using Glycodendrimersomes with Programmable Glycan Presentation and Engineered Human Lectins | 1.4 | 18 | Citations (PDF) |
| 97 | A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory | 2.2 | 53 | Citations (PDF) |
| 98 | Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB | 2.6 | 15 | Citations (PDF) |
| 99 | High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction | 7.5 | 109 | Citations (PDF) |
| 100 | Frustrated Solvation Structures Can Enhance Electron Transfer Rates | 4.2 | 75 | Citations (PDF) |
| 101 | Hydrogen-Bonded Water Molecules in the M2 Channel of the Influenza A Virus Guide the Binding Preferences of Ammonium-Based Inhibitors | 2.7 | 34 | Citations (PDF) |
| 102 | Dissecting Molecular Aspects of Cell Interactions Using Glycodendrimersomes with Programmable Glycan Presentation and Engineered Human Lectins | 14.4 | 106 | Citations (PDF) |
| 103 | Gating pore currents are defects in common with two Nav1.5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy | 2.4 | 75 | Citations (PDF) |
| 104 | Catalytic Metal Ions and Enzymatic Processing of DNA and RNA | 17.0 | 169 | Citations (PDF) |
| 105 | Free-energy landscape of ion-channel voltage-sensor–domain activation | 7.5 | 73 | Citations (PDF) |
| 106 | Comparative sequence analysis suggests a conserved gating mechanism for TRP channels | 2.4 | 62 | Citations (PDF) |
| 107 | Unraveling functional significance of natural variations of a human galectin by glycodendrimersomes with programmable glycan surface | 7.5 | 83 | Citations (PDF) |
| 108 | Understanding the Boron–Nitrogen Interaction and Its Possible Implications in Drug Design | 2.7 | 7 | Citations (PDF) |
| 109 | Dehydration of multilamellar fatty acid membranes: Towards a computational model of the stratum corneum | 2.8 | 9 | Citations (PDF) |
| 110 | Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations | 1.9 | 14 | Citations (PDF) |
| 111 | Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study | 2.7 | 68 | Citations (PDF) |
| 112 | Proton Release from the Histidine-Tetrad in the M2 Channel of the Influenza A Virus | 2.7 | 22 | Citations (PDF) |
| 113 | Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics | 3.1 | 157 | Citations (PDF) |
| 114 | Counterion-Assisted Cation Transport in a Biological Calcium Channel | 2.7 | 16 | Citations (PDF) |
| 115 | Hydration structure of Na+and K+fromab initiomolecular dynamics based on modern density functional theory | 2.2 | 41 | Citations (PDF) |
| 116 | Magnesium-Dependent RNA Binding to the PA Endonuclease Domain of the Avian Influenza Polymerase | 2.7 | 22 | Citations (PDF) |
| 117 | Structure of Water at Charged Interfaces: A Molecular Dynamics Study | 3.6 | 159 | Citations (PDF) |
| 118 | Evolutionary imprint of activation: The design principles of VSDs | 2.4 | 65 | Citations (PDF) |
| 119 | Modulation of a voltage-gated Na+channel by sevoflurane involves multiple sites and distinct mechanisms | 7.5 | 66 | Citations (PDF) |
| 120 | Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayers | 7.5 | 165 | Citations (PDF) |
| 121 | A Cyclic Nucleotide-Gated Channel Mutation Associated with Canine Daylight Blindness Provides Insight into a Role for the S2 Segment Tri-Asp motif in Channel Biogenesis | 2.3 | 11 | Citations (PDF) |
| 122 | TCR Triggering by pMHC Ligands Tethered on Surfaces via Poly(Ethylene Glycol) Depends on Polymer Length | 2.3 | 60 | Citations (PDF) |
| 123 | Exploring Histidine Conformations in the M2 Channel Lumen of the Influenza A Virus at Neutral pH via Molecular Simulations | 4.2 | 16 | Citations (PDF) |
| 124 | Using collective variables to drive molecular dynamics simulations | 2.2 | 1,044 | Citations (PDF) |
| 125 | Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from ab initio molecular dynamics | 2.2 | 13 | Citations (PDF) |
| 126 | Asp44 Stabilizes the Trp41 Gate of the M2 Proton Channel of Influenza A Virus | 3.8 | 37 | Citations (PDF) |
| 127 | Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics | 2.6 | 28 | Citations (PDF) |
| 128 | Hydration structure of salt solutions from ab initio molecular dynamics | 2.8 | 183 | Citations (PDF) |
| 129 | Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus | 7.5 | 228 | Citations (PDF) |
| 130 | Discovery of Novel Dual Inhibitors of the Wild-Type and the Most Prevalent Drug-Resistant Mutant, S31N, of the M2 Proton Channel from Influenza A Virus | 5.6 | 98 | Citations (PDF) |
| 131 | Conduction in a Biological Sodium Selective Channel | 2.7 | 61 | Citations (PDF) |
| 132 | Exploring Volatile General Anesthetic Binding to a Closed Membrane-Bound Bacterial Voltage-Gated Sodium Channel via Computation | 3.1 | 80 | Citations (PDF) |
| 133 | Pore waters regulate ion permeation in a calcium release-activated calcium channel | 7.5 | 71 | Citations (PDF) |
| 134 | General Anesthetics Predicted to Block the GLIC Pore with Micromolar Affinity | 3.1 | 63 | Citations (PDF) |
| 135 | Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements | 2.8 | 15 | Citations (PDF) |
| 136 | Exploring conformational states of the bacterial voltage-gated sodium channel NavAb via molecular dynamics simulations | 7.5 | 57 | Citations (PDF) |
| 137 | Gating pore currents and the resting state of Na
v
1.4 voltage sensor domains | 7.5 | 82 | Citations (PDF) |
| 138 | Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units | 2.6 | 136 | Citations (PDF) |
| 139 | Surfactant Concentration Effects on Micellar Properties | 2.7 | 40 | Citations (PDF) |
| 140 | Hinge-bending motions in the pore domain of a bacterial voltage-gated sodium channel | 2.2 | 31 | Citations (PDF) |
| 141 | Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach | 3.1 | 3 | Citations (PDF) |
| 142 | Molecular Dynamics Simulations of Voltage-Gated Cation Channels: Insights on Voltage-Sensor Domain Function and Modulation | 3.8 | 28 | Citations (PDF) |
| 143 | Premicelles and monomer exchange in aqueous surfactant solutions above and below the critical micelle concentration | 2.7 | 51 | Citations (PDF) |
| 144 | Computer simulation studies of self-assembling macromolecules | 6.4 | 125 | Citations (PDF) |
| 145 | Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG‐MD) of Taxol in Worm‐Like PEG‐PCL Micelles | 24.5 | 152 | Citations (PDF) |
| 146 | Molecular Dynamics Study of A Model Langmuir-Blodgett Film | 0.1 | 0 | Citations (PDF) |
| 147 | Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase | 15.0 | 29 | Citations (PDF) |
| 148 | Raft registration across bilayers in a molecularly detailed model | 2.6 | 52 | Citations (PDF) |
| 149 | Morphologies of Charged Diblock Copolymers Simulated with a Neutral Coarse-Grained Model | 2.7 | 16 | Citations (PDF) |
| 150 | Sodium Ion Binding Sites and Hydration in the Lumen of a Bacterial Ion Channel from Molecular Dynamics Simulations | 4.2 | 62 | Citations (PDF) |
| 151 | Hydrogen Evolution from Formic Acid in an Ionic Liquid Solvent: A Mechanistic Study by ab Initio Molecular Dynamics | 2.7 | 26 | Citations (PDF) |
| 152 | Discrimination of Methylcytosine from Hydroxymethylcytosine in DNA Molecules | 15.0 | 163 | Citations (PDF) |
| 153 | Coarse-grained force field for ionic surfactants | 2.6 | 83 | Citations (PDF) |
| 154 | Implicit-Solvent Models for Micellization: Nonionic Surfactants and Temperature-Dependent Properties | 2.7 | 32 | Citations (PDF) |
| 155 | Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions | 2.7 | 34 | Citations (PDF) |
| 156 | Curvature, rigidity, and pattern formation in functional polymer micelles and vesicles – From dynamic visualization to molecular simulation | 12.3 | 36 | Citations (PDF) |
| 157 | Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus | 2.2 | 40 | Citations (PDF) |
| 158 | Intermediate states of the Kv1.2 voltage sensor from atomistic molecular dynamics simulations | 7.5 | 186 | Citations (PDF) |
| 159 | Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics | 5.1 | 67 | Citations (PDF) |
| 160 | Nanoscale carbon particles and the stability of lipid bilayers | 2.6 | 44 | Citations (PDF) |
| 161 | Transmembrane orientation and possible role of the fusogenic peptide from parainfluenza virus 5 (PIV5) in promoting fusion | 7.5 | 71 | Citations (PDF) |
| 162 | Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics | 2.8 | 27 | Citations (PDF) |
| 163 | Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids | 2.7 | 34 | Citations (PDF) |
| 164 | Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution | 2.7 | 29 | Citations (PDF) |
| 165 | Exploring the utility of coarse-grained water models for computational studies of interfacial systems | 2.2 | 52 | Citations (PDF) |
| 166 | Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domain | 7.5 | 112 | Citations (PDF) |
| 167 | Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables | 5.1 | 416 | Citations (PDF) |
| 168 | Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field | 2.7 | 269 | Citations (PDF) |
| 169 | Effect of Sensor Domain Mutations on the Properties of Voltage-Gated Ion Channels: Molecular Dynamics Studies of the Potassium Channel Kv1.2 | 2.2 | 52 | Citations (PDF) |
| 170 | The Membrane-Bound State of K2P Potassium Channels | 15.0 | 25 | Citations (PDF) |
| 171 | Multiple Proton Confinement in the M2 Channel from the Influenza A Virus | 3.1 | 32 | Citations (PDF) |
| 172 | An Atomistic Model for Simulations of the General Anesthetic Isoflurane | 2.7 | 25 | Citations (PDF) |
| 173 | Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron−Dioxygen Intermediates and Proton Transfer in Superoxide Reductase | 5.1 | 20 | Citations (PDF) |
| 174 | Understanding the Effect of Magnesium Ion Concentration on the Catalytic Activity of Ribonuclease H through Computation: Does a Third Metal Binding Site Modulate Endonuclease Catalysis? | 15.0 | 55 | Citations (PDF) |
| 175 | Formation of Interconnected Aggregates in Aqueous Dicationic Ionic Liquid Solutions | 5.1 | 51 | Citations (PDF) |
| 176 | Functional Studies and Modeling of Pore-Lining Residue Mutants of the Influenza A Virus M2 Ion Channel | 2.4 | 118 | Citations (PDF) |
| 177 | De Novo Design of Antimicrobial Polymers, Foldamers, and Small Molecules: From Discovery to Practical Applications | 17.0 | 542 | Citations (PDF) |
| 178 | Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes | 2.7 | 41 | Citations (PDF) |
| 179 | Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data | 2.7 | 60 | Citations (PDF) |
| 180 | Atomistic Simulation Study of Linear Alkylbenzene Sulfonates at the Water/Air Interface | 2.7 | 62 | Citations (PDF) |
| 181 | Computational Studies on the Interactions of Inhalational Anesthetics with Proteins | 17.0 | 35 | Citations (PDF) |
| 182 | Curvature-driven molecular demixing in the budding and breakup of mixed component worm-like micelles | 2.6 | 60 | Citations (PDF) |
| 183 | Initial Response of the Potassium Channel Voltage Sensor to a Transmembrane Potential | 15.0 | 59 | Citations (PDF) |
| 184 | Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics | 2.2 | 49 | Citations (PDF) |
| 185 | Molecular dynamics calculations suggest a conduction mechanism for the M2 proton channel from influenza A virus | 7.5 | 164 | Citations (PDF) |
| 186 | Characterization of Membrane−Protein Interactions for the Leucine Transporter from
Aquifex aeolicus
by Molecular Dynamics Calculations | 2.7 | 15 | Citations (PDF) |
| 187 | Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids | 5.1 | 128 | Citations (PDF) |
| 188 | Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric−Ferrous Redox Couple | 5.1 | 44 | Citations (PDF) |
| 189 | Models for Phosphatidylglycerol Lipids Put to a Structural Test | 2.7 | 24 | Citations (PDF) |
| 190 | Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation | 5.1 | 36 | Citations (PDF) |
| 191 | Molecular Dynamics Studies of Cation Aggregation in the Room Temperature Ionic Liquid [C10mim][Br] in Aqueous Solution | 2.5 | 71 | Citations (PDF) |
| 192 | Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics | 2.5 | 29 | Citations (PDF) |
| 193 | Initial Stages of Aggregation in Aqueous Solutions of Ionic Liquids: Molecular Dynamics Studies | 2.7 | 53 | Citations (PDF) |
| 194 | Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections | 2.8 | 35 | Citations (PDF) |
| 195 | First Principles Effective Electronic Couplings for Hole Transfer in Natural and Size-Expanded DNA | 2.7 | 66 | Citations (PDF) |
| 196 | Aqueous solutions of imidazolium ionic liquids: molecular dynamics studies | 2.6 | 63 | Citations (PDF) |
| 197 | Identification of a fluorescent general anesthetic, 1-aminoanthracene | 7.5 | 48 | Citations (PDF) |
| 198 | Structural Correlations and Charge Ordering in a Room‐Temperature Ionic Liquid | 1.9 | 46 | Citations (PDF) |
| 199 | Parameterization of azole‐bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure | 4.8 | 35 | Citations (PDF) |
| 200 | Solution NMR Structure of a Designed Metalloprotein and Complementary Molecular Dynamics Refinement | 3.8 | 41 | Citations (PDF) |
| 201 | Coarse-grained molecular modeling of non-ionic surfactant self-assembly | 2.6 | 256 | Citations (PDF) |
| 202 | Phosphodiester Cleavage in Ribonuclease H Occurs via an Associative Two-Metal-Aided Catalytic Mechanism | 15.0 | 147 | Citations (PDF) |
| 203 | Interaction of Anesthetics with Open and Closed Conformations of a Potassium Channel Studied via Molecular Dynamics and Normal Mode Analysis | 2.2 | 26 | Citations (PDF) |
| 204 | United-Atom Acyl Chains for CHARMM Phospholipids | 2.7 | 76 | Citations (PDF) |
| 205 | Embedded cholesterol in the nicotinic acetylcholine receptor | 7.5 | 156 | Citations (PDF) |
| 206 | The Role of Conformation in Ion Permeation in a K+ Channel | 15.0 | 32 | Citations (PDF) |
| 207 | Probing Peptide Nanotube Self-Assembly at a Liquid−Liquid Interface with Coarse-Grained Molecular Dynamics | 8.7 | 34 | Citations (PDF) |
| 208 | Conformational Changes and Gating at the Selectivity Filter of Potassium Channels | 15.0 | 63 | Citations (PDF) |
| 209 | Molecular dynamics simulations of self-assembly and nanotube formation by amphiphilic molecules in aqueous solution: a coarse-grain approach | 2.6 | 22 | Citations (PDF) |
| 210 | Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism | 5.1 | 62 | Citations (PDF) |
| 211 | Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations | 2.3 | 47 | Citations (PDF) |
| 212 | Azole-Bridged Diplatinum Anticancer Compounds. Modulating DNA Flexibility to Escape Repair Mechanism and Avoid Cross Resistance | 2.7 | 30 | Citations (PDF) |
| 213 | Proton Shuttles and Phosphatase Activity in Soluble Epoxide Hydrolase | 15.0 | 63 | Citations (PDF) |
| 214 | Computational Study of the Zr4+ Tetranuclear Polymer, [Zr4(OH)8(H2O)16]8+ | 2.5 | 26 | Citations (PDF) |
| 215 | Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics | 5.1 | 153 | Citations (PDF) |
| 216 | Role of Zinc Content on the Catalytic Efficiency of B1 Metallo β-Lactamases | 15.0 | 86 | Citations (PDF) |
| 217 | A Stable Water Chain in the Hydrophobic Pore of the AmtB Ammonium Transporter | 2.2 | 37 | Citations (PDF) |
| 218 | Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study | 2.6 | 199 | Citations (PDF) |
| 219 | Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants | 2.2 | 466 | Citations (PDF) |
| 220 | Computing the Acidity of Liquids via Ab Initio Molecular Dynamics | 1.9 | 8 | Citations (PDF) |
| 221 | Emerging applications of polymersomes in delivery: From molecular dynamics to shrinkage of tumors | 25.0 | 369 | Citations (PDF) |
| 222 | Characterization of Nonbiological Antimicrobial Polymers in Aqueous Solution and at Water−Lipid Interfaces from All-Atom Molecular Dynamics | 15.0 | 96 | Citations (PDF) |
| 223 | Self-Assembling Cyclic Peptides: Molecular Dynamics Studies of Dimers in Polar and Nonpolar Solvents† | 2.7 | 47 | Citations (PDF) |
| 224 | Shrinkage of a Rapidly Growing Tumor by Drug-Loaded Polymersomes: pH-Triggered Release through Copolymer Degradation | 4.2 | 315 | Citations (PDF) |
| 225 | Role of Aromatic Localization in the Gating Process of a Potassium Channel | 2.2 | 35 | Citations (PDF) |
| 226 | Partitioning of Anesthetics into a Lipid Bilayer and their Interaction with Membrane-Bound Peptide Bundles | 2.2 | 70 | Citations (PDF) |
| 227 | Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions | 17.0 | 387 | Citations (PDF) |
| 228 | Controlling the Shape and Flexibility of Arylamides: A Combined ab Initio, ab Initio Molecular Dynamics, and Classical Molecular Dynamics Study† | 2.7 | 35 | Citations (PDF) |
| 229 | Gemini Surfactants at the Air/Water Interface: A Fully Atomistic Molecular Dynamics Study† | 2.7 | 61 | Citations (PDF) |
| 230 | Relative pKaValues from First-Principles Molecular Dynamics: The Case of Histidine Deprotonation | 2.7 | 52 | Citations (PDF) |
| 231 | Probing Membrane Insertion Activity of Antimicrobial Polymers via Coarse-Grain Molecular Dynamics | 5.1 | 59 | Citations (PDF) |
| 232 | Reorganization Free Energies for Long-Range Electron Transfer in a Porphyrin-Binding Four-Helix Bundle Protein | 15.0 | 60 | Citations (PDF) |
| 233 | Exploring the Gating Mechanism in the ClC Chloride Channel via Metadynamics | 4.1 | 53 | Citations (PDF) |
| 234 | Structural and dynamical properties of manganese catalase and the synthetic protein DF1 and their implication for reactivity from classical molecular dynamics calculations | 2.6 | 20 | Citations (PDF) |
| 235 | Polarization effects and charge transfer in the KcsA potassium channel | 2.1 | 86 | Citations (PDF) |
| 236 | Biomimetic Facially Amphiphilic Antibacterial Oligomers with Conformationally Stiff Backbones | 4.7 | 78 | Citations (PDF) |
| 237 | A parallel molecular dynamics simulation scheme for a molecular system with bond constraints in NPT ensemble | 7.5 | 10 | Citations (PDF) |
| 238 | Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution | 2.7 | 31 | Citations (PDF) |
| 239 | Molecular Dynamics Simulations of Surfactant Self-Organization at a Solid−Liquid Interface | 15.0 | 88 | Citations (PDF) |
| 240 | A general purpose parallel molecular dynamics simulation program | 7.5 | 26 | Citations (PDF) |
| 241 | Formamide Hydrolysis in Alkaline Aqueous Solution: Insight from Ab Initio Metadynamics Calculations | 14.4 | 66 | Citations (PDF) |
| 242 | Ab initio calculations of intramolecular parameters for a class of arylamide polymers | 4.8 | 12 | Citations (PDF) |
| 243 | Formamide Hydrolysis in Alkaline Aqueous Solution: Insight from Ab Initio Metadynamics Calculations | 1.4 | 11 | Citations (PDF) |
| 244 | Diabatic free energy curves and coordination fluctuations for the aqueous Ag+∕Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation | 2.8 | 129 | Citations (PDF) |
| 245 | Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions | 2.1 | 61 | Citations (PDF) |
| 246 | Ab Initio Molecular Dynamics Simulation of a Water-Hydrogen Fluoride Equimolar Mixture | 1.9 | 22 | Citations (PDF) |
| 247 | Solute-Solvent Charge Transfer in Aqueous Solution | 1.9 | 76 | Citations (PDF) |
| 248 | The Design and Evaluation of Heparin-Binding Foldamers | 14.4 | 75 | Citations (PDF) |
| 249 | The Design and Evaluation of Heparin-Binding Foldamers | 1.4 | 11 | Citations (PDF) |
| 250 | Titelbild: The Design and Evaluation of Heparin-Binding Foldamers (Angew. Chem. 41/2005) | 1.4 | 0 | Citations (PDF) |
| 251 | Modeling Surfactant Adsorption on Hydrophobic Surfaces | 8.2 | 35 | Citations (PDF) |
| 252 | Structure of protonated water clusters: Low-energy structures and finite temperature behavior | 2.8 | 100 | Citations (PDF) |
| 253 | The effect of proton disorder on the structure of ice-Ih: A theoretical study | 2.8 | 51 | Citations (PDF) |
| 254 | Hydrogen-Bond Topology and the IceVII/VIIIand IceIh/XIProton-Ordering Phase Transitions | 8.2 | 90 | Citations (PDF) |
| 255 | Incorporating a hydrophobic solid into a coarse grain liquid framework: Graphite in an aqueous amphiphilic environment | 2.8 | 12 | Citations (PDF) |
| 256 | Protonated clathrate cages enclosing neutral water molecules: H+(H2O)21 and H+(H2O)28 | 2.8 | 150 | Citations (PDF) |
| 257 | Perspective on the reactions between F- and CH3CH2F: The free energy landscape of the E2 and SN2 reaction channels | 7.5 | 85 | Citations (PDF) |
| 258 | Nuclear quantum effects on the structure and energetics of (H2O)6H+ | 2.7 | 41 | Citations (PDF) |
| 259 | Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9–11 | 2.7 | 87 | Citations (PDF) |
| 260 | Simulating Vapor−Liquid Nucleation of Water: A Combined Histogram-Reweighting and Aggregation-Volume-Bias Monte Carlo Investigation for Fixed-Charge and Polarizable Models | 2.5 | 70 | Citations (PDF) |
| 261 | Dynamical Flexibility and Proton Transfer in the Arginase Active Site Probed by ab Initio Molecular Dynamics | 15.0 | 24 | Citations (PDF) |
| 262 | Computational Study of Phosphatase Activity in Soluble Epoxide Hydrolase: High Efficiency through a Water Bridge Mediated Proton Shuttle | 15.0 | 48 | Citations (PDF) |
| 263 | Dissipative Particle Dynamics Simulations of Polymersomes | 2.7 | 192 | Citations (PDF) |
| 264 | Key Roles for Chain Flexibility in Block Copolymer Membranes that Contain Pores or Make Tubes | 8.7 | 79 | Citations (PDF) |
| 265 | Unfolding a Linker between Helical Repeats | 4.1 | 85 | Citations (PDF) |
| 266 | Concentration Effects of Volatile Anesthetics on the Properties of Model Membranes: A Coarse-Grain Approach | 2.2 | 65 | Citations (PDF) |
| 267 | The Transmembrane Domain of the Acetylcholine Receptor: Insights from Simulations on Synthetic Peptide Models | 2.2 | 27 | Citations (PDF) |
| 268 | A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions† | 2.7 | 274 | Citations (PDF) |
| 269 | Structure and Dynamics of Model Pore Insertion into a Membrane | 2.2 | 61 | Citations (PDF) |
| 270 | Lipid Bilayer Perturbations around a Transmembrane Nanotube: A Coarse Grain Molecular Dynamics Study | 2.2 | 89 | Citations (PDF) |
| 271 | First principles computational study of the active site of arginase | 2.6 | 11 | Citations (PDF) |
| 272 | Dissociation of hydrogen fluoride in HF(H2O)7 | 2.8 | 43 | Citations (PDF) |
| 273 | Understanding nature's design for a nanosyringe | 7.5 | 292 | Citations (PDF) |
| 274 | Coarse-grain molecular dynamics simulations of diblock copolymer surfactants interacting with a lipid bilayer | 2.2 | 34 | Citations (PDF) |
| 275 | Effect of the Pore Region of a Transmembrane Ion Channel on the Physical Properties of a Simple Membrane | 2.7 | 23 | Citations (PDF) |
| 276 | Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics | 33.4 | 372 | Citations (PDF) |
| 277 | Nontoxic Membrane-Active Antimicrobial Arylamide Oligomers | 14.4 | 205 | Citations (PDF) |
| 278 | Nontoxic Membrane-Active Antimicrobial Arylamide Oligomers | 1.4 | 60 | Citations (PDF) |
| 279 | Titelbild: Nontoxic Membrane-Active Antimicrobial Arylamide Oligomers (Angew. Chem. 9/2004) | 1.4 | 0 | Citations (PDF) |
| 280 | On the Quantum Nature of an Excess Proton in Liquid Hydrogen Fluoride | 1.9 | 19 | Citations (PDF) |
| 281 | Controlling the Conformation of Arylamides: Computational Studies of Intramolecular Hydrogen Bonds between Amides and Ethers or Thioethers | 3.4 | 36 | Citations (PDF) |
| 282 | A Minimum Free Energy Reaction Path for the E2 Reaction between Fluoro Ethane and a Fluoride Ion | 15.0 | 75 | Citations (PDF) |
| 283 | Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7 | 2.7 | 34 | Citations (PDF) |
| 284 | Density Functional Study of Ethylene−Norbornene Copolymerization via Metallocene and Constrained-Geometry Catalysts | 2.9 | 16 | Citations (PDF) |
| 285 | Structure of Ice-VII and Ice-VIII: A Quantum Mechanical Study† | 2.7 | 51 | Citations (PDF) |
| 286 | Unknotting of a Polymer Strand in a Melt | 5.0 | 16 | Citations (PDF) |
| 287 | Membrane Bound Hydraphiles Facilitate Cation Translocation | 2.7 | 17 | Citations (PDF) |
| 288 | Computational approaches to nanobiotechnology: probing the interaction of synthetic molecules with phospholipid bilayers via a coarse grain model | 2.6 | 18 | Citations (PDF) |
| 289 | Modeling Small Aluminum Chlorohydrate Polymers | 2.5 | 27 | Citations (PDF) |
| 290 | Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation | 2.7 | 171 | Citations (PDF) |
| 291 | Coarse grain models and the computer simulation of soft materials | 2.3 | 372 | Citations (PDF) |
| 292 | Transmembrane Peptide-Induced Lipid Sorting and Mechanism of Lα-to-Inverted Phase Transition Using Coarse-Grain Molecular Dynamics | 2.2 | 53 | Citations (PDF) |
| 293 | Liquid Water from First Principles: Investigation of Different Sampling Approaches | 2.7 | 334 | Citations (PDF) |
| 294 | Simulation of Diblock Copolymer Self-Assembly, Using a Coarse-Grain Model | 2.7 | 89 | Citations (PDF) |
| 295 | Intramolecular hydrogen bonds: ab initio Car–Parrinello simulations of arylamide torsions | 2.7 | 16 | Citations (PDF) |
| 296 | A coarse grain model for n-alkanes parameterized from surface tension data | 2.8 | 125 | Citations (PDF) |
| 297 | Influence of Anesthetic and Nonimmobilizer Molecules on the Physical Properties of a Polyunsaturated Lipid Bilayer | 2.7 | 43 | Citations (PDF) |
| 298 | Probing the Configurational Space of a Metalloprotein Core: An ab Initio Molecular Dynamics Study of Duo Ferro 1 Binuclear Zn Cofactor | 15.0 | 23 | Citations (PDF) |
| 299 | Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model | 2.7 | 57 | Citations (PDF) |
| 300 | Vapor−Liquid and Vapor−Solid Phase Equilibria of Fullerenes: The Role of the Potential Shape on the Triple Point | 2.7 | 17 | Citations (PDF) |
| 301 | Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab Initio and Hybrid Quantum/Classical Molecular Dynamics Simulations | 2.7 | 43 | Citations (PDF) |
| 302 | Simulating the Nucleation of Water/Ethanol and Water/n-Nonane Mixtures: Mutual Enhancement and Two-Pathway Mechanism | 15.0 | 55 | Citations (PDF) |
| 303 | Hydrogen Bonding in Water | 8.2 | 315 | Citations (PDF) |
| 304 | Nuclear Quantum Effects and Hydrogen Bonding in Liquids | 15.0 | 76 | Citations (PDF) |
| 305 | Novel conformationally-constrained β-peptides characterized by1H NMR chemical shifts | 3.4 | 42 | Citations (PDF) |
| 306 | Proton tunneling in fatty acid/soap crystals? | 2.8 | 18 | Citations (PDF) |
| 307 | Electrostatic interactions in a neutral model phospholipid bilayer by molecular dynamics simulations | 2.8 | 90 | Citations (PDF) |
| 308 | An ab initio study of water molecules in the bromide ion solvation shell | 2.8 | 147 | Citations (PDF) |
| 309 | Structure of the strongly associated liquid antimony pentafluoride: An ab initio molecular dynamics study | 2.8 | 13 | Citations (PDF) |
| 310 | De novo design of biomimetic antimicrobial polymers | 7.5 | 450 | Citations (PDF) |
| 311 | Effects of the Nonimmobilizer Hexafluroethane on the Model Membrane Dimyristoylphosphatidylcholine | 2.2 | 20 | Citations (PDF) |
| 312 | Self-assembly of a phospholipid Langmuir monolayer using coarse-grained molecular dynamics simulations | 2.3 | 31 | Citations (PDF) |
| 313 | Solvation Structure and Mobility Mechanism of OH-: A Car−Parrinello Molecular Dynamics Investigation of Alkaline Solutions | 2.7 | 115 | Citations (PDF) |
| 314 | Hydrocarbon Reactivity in the Superacid SbF5/HF: an ab Initio Molecular Dynamics Study | 2.7 | 20 | Citations (PDF) |
| 315 | Vapor−Liquid Interfacial Properties of Mutually Saturated Water/1-Butanol Solutions | 15.0 | 81 | Citations (PDF) |
| 316 | Acyl Chain Conformation and Packing in Dipalmitoylphosphatidylcholine Bilayers from MD Simulation and IR Spectroscopy | 2.7 | 32 | Citations (PDF) |
| 317 | First-Principles Study of Aqueous Hydroxide Solutions | 15.0 | 91 | Citations (PDF) |
| 318 | Structural and Spectral Properties of Aqueous Hydrogen Fluoride Studied Using ab Initio Molecular Dynamics | 2.7 | 52 | Citations (PDF) |
| 319 | Simulating vapor–liquid nucleation of n-alkanes | 2.8 | 70 | Citations (PDF) |
| 320 | Computer Simulation Studies of Model Biological Membranes | 17.0 | 183 | Citations (PDF) |
| 321 | Influence of a knot on the stretching-induced crystallization of a polymer | 2.8 | 11 | Citations (PDF) |
| 322 | Molecular Dynamics Investigation of Membrane-Bound Bundles of the Channel-Forming Transmembrane Domain of Viral Protein U from the Human Immunodeficiency Virus HIV-1 | 2.2 | 53 | Citations (PDF) |
| 323 | Molecular Dynamics Simulations of a Hydrated Protein Vectorially Oriented on Polar and Nonpolar Soft Surfaces | 2.2 | 39 | Citations (PDF) |
| 324 | Deprotonation of a Histidine Residue in Aqueous Solution Using Constrained Ab Initio Molecular Dynamics | 15.0 | 79 | Citations (PDF) |
| 325 | Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes | 1.5 | 3 | Citations (PDF) |
| 326 | Computer simulation studies of biomembranes using a coarse grain model | 7.5 | 99 | Citations (PDF) |
| 327 | Towards an Understanding of Complex Biological Membranes from Atomistic Molecular Dynamics Simulations | 3.8 | 87 | Citations (PDF) |
| 328 | Phase transition and water molecules in titanylphthalocyanine phase Y crystal | 2.7 | 14 | Citations (PDF) |
| 329 | A Coarse Grain Model for Phospholipid Simulations | 2.7 | 504 | Citations (PDF) |
| 330 | Molecular Dynamics Study of the Effect of Surfactant on a Biomembrane | 2.7 | 62 | Citations (PDF) |
| 331 | Structural Properties of a Highly Polyunsaturated Lipid Bilayer from Molecular Dynamics Simulations | 2.2 | 140 | Citations (PDF) |
| 332 | Dynamical Properties of a Hydrated Lipid Bilayer from a Multinanosecond Molecular Dynamics Simulation | 2.2 | 141 | Citations (PDF) |
| 333 | Membrane Structural Perturbations Caused by Anesthetics and Nonimmobilizers: A Molecular Dynamics Investigation | 2.2 | 47 | Citations (PDF) |
| 334 | Influence of Highly Polyunsaturated Lipid Acyl Chains of Biomembranes on the NMR Order Parameters | 15.0 | 35 | Citations (PDF) |
| 335 | Simulations of Phospholipids Using a Coarse Grain Model | 2.7 | 191 | Citations (PDF) |
| 336 | Dynamics of Water Molecules in the Br-Solvation Shell: An ab Initio Molecular Dynamics Study | 15.0 | 63 | Citations (PDF) |
| 337 | Ab Initio Molecular Dynamics Investigation of the Formyl Cation in the Superacid SbF5/HF | 2.7 | 20 | Citations (PDF) |
| 338 | First-Principles Molecular Dynamics Study of the Rupture Processes of a Bulklike Polyethylene Knot | 2.7 | 29 | Citations (PDF) |
| 339 | Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria: Applications to Lennard−Jonesium and Carbon Dioxide | 2.7 | 105 | Citations (PDF) |
| 340 | Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium | 2.8 | 125 | Citations (PDF) |
| 341 | Short Wavelength Collective Dynamics in Phospholipid Bilayers: A Molecular Dynamics Study | 8.2 | 54 | Citations (PDF) |
| 342 | Molecular dynamics study of structure and gating of low molecular weight ion channels | 1.5 | 6 | Citations (PDF) |
| 343 | Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations | 2.2 | 50 | Citations (PDF) |
| 344 | Molecular Dynamics Study of the Poly(oxyethylene) Surfactant C12E2and Water | 3.6 | 64 | Citations (PDF) |
| 345 | Distribution of Halothane in a Dipalmitoylphosphatidylcholine Bilayer from Molecular Dynamics Calculations | 2.2 | 106 | Citations (PDF) |
| 346 | Two possible conducting states of the influenza A virus M2 ion channel | 2.7 | 38 | Citations (PDF) |
| 347 | Molecular dynamics simulation of four-α-helix bundles that bind the anesthetic halothane | 2.7 | 11 | Citations (PDF) |
| 348 | C12E2Reverse Micelle: A Molecular Dynamics Study | 3.6 | 61 | Citations (PDF) |
| 349 | Ab Initio Molecular Dynamics Study of the Superacid System SbF5/HF Solution | 2.7 | 28 | Citations (PDF) |
| 350 | First-Principles Study of Bond Rupture of Entangled Polymer Chains | 2.7 | 26 | Citations (PDF) |
| 351 | Conformational and orientational order and disorder in solid polytetrafluoroethylene | 2.2 | 39 | Citations (PDF) |
| 352 | Polyethylene under tensil load: Strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations | 2.8 | 50 | Citations (PDF) |
| 353 | Influence of a knot on the strength of a polymer strand | 37.9 | 238 | Citations (PDF) |
| 354 | Ab initio study of BF3+(HF)1–7 clusters | 2.7 | 13 | Citations (PDF) |
| 355 | Evolution of Fragments Formed at the Rupture of a Knotted Alkane Molecule | 15.0 | 22 | Citations (PDF) |
| 356 | Molecular dynamics simulation of a hydrated diphytanol phosphatidylcholine lipid bilayer containing an alpha-helical bundle of four transmembrane domains of the Influenza A virus M2 protein | 3.0 | 10 | Citations (PDF) |
| 357 | Molecular Dynamics Study of a Lipid−DNA Complex | 2.7 | 99 | Citations (PDF) |
| 358 | Molecular dynamics simulation of a synthetic four-α-helix bundle that binds the anesthetic halothane | 2.7 | 11 | Citations (PDF) |
| 359 | Molecular Dynamics Simulations of Supported Phospholipid/Alkanethiol Bilayers on a Gold(111) Surface | 2.2 | 49 | Citations (PDF) |
| 360 | Exploration of the Structural Features Defining the Conduction Properties of a Synthetic Ion Channel | 2.2 | 72 | Citations (PDF) |
| 361 | Ab Initio Molecular Dynamics Study of Crystalline Nitric Acid Trihydrate | 2.5 | 21 | Citations (PDF) |
| 362 | Liquid Hydrogen Fluoride with an Excess Proton: Ab Initio Molecular Dynamics Study of a Superacid | 15.0 | 29 | Citations (PDF) |
| 363 | Ab initio molecular dynamics study of solid nitromethane | 2.7 | 34 | Citations (PDF) |
| 364 | Surfactant Aggregation at a Hydrophobic Surface | 2.7 | 82 | Citations (PDF) |
| 365 | From Molecules to Materials: Current Trends and Future Directions | 24.5 | 450 | Citations (PDF) |
| 366 | Computer simulation studies of amphiphilic interfaces | 6.5 | 26 | Citations (PDF) |
| 367 | Molecular dynamics studies of aqueous surfactants systems | 5.0 | 41 | Citations (PDF) |
| 368 | Molecular dynamics study of the LS3 voltage-gated ion channel | 2.7 | 43 | Citations (PDF) |
| 369 | Simulation of the HIV-1 Vpu transmembrane domain as a pentameric bundle | 2.7 | 67 | Citations (PDF) |
| 370 | The M2 channel of influenza A virus: a molecular dynamics study | 2.7 | 85 | Citations (PDF) |
| 371 | Living polymers Ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium | 1.6 | 20 | Citations (PDF) |
| 372 | Quantum Nuclearab InitioMolecular Dynamics Study of Water Wires | 2.7 | 121 | Citations (PDF) |
| 373 | Effects of Anesthetics on the Structure of a Phospholipid Bilayer: Molecular Dynamics Investigation of Halothane in the Hydrated Liquid Crystal Phase of Dipalmitoylphosphatidylcholine | 2.2 | 89 | Citations (PDF) |
| 374 | Constant-Pressure Molecular Dynamics Investigation of Cholesterol Effects in a Dipalmitoylphosphatidylcholine Bilayer | 2.2 | 199 | Citations (PDF) |
| 375 | Molecular Dynamics Simulation of a Synthetic Ion Channel | 2.2 | 87 | Citations (PDF) |
| 376 | Computer simulation study of synthetic 4-helix bundle that binds halothane | 0.6 | 1 | Citations (PDF) |
| 377 | Constant pressure and temperature molecular-dynamics simulation of the hydrated diphytanolphosphatidylcholine lipid bilayer | 2.8 | 54 | Citations (PDF) |
| 378 | Trimethylaluminum: A Computer Study of the Condensed Phases and the Gas Dimer | 2.7 | 12 | Citations (PDF) |
| 379 | Centroid path integral molecular-dynamics studies of a para-hydrogen slab containing a lithium impurity | 2.8 | 38 | Citations (PDF) |
| 380 | Tuckermanet al.Reply: | 8.2 | 16 | Citations (PDF) |
| 381 | An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer | 2.8 | 113 | Citations (PDF) |
| 382 | Molecular dynamics studies of the hexagonal mesophase of sodium dodecylsulphate in aqueous solution | 2.2 | 20 | Citations (PDF) |
| 383 | Ab initio molecular dynamics study of polyfluoride anions | 2.8 | 32 | Citations (PDF) |
| 384 | Centroid path integral molecular dynamics simulation of lithium para-hydrogen clusters | 2.8 | 74 | Citations (PDF) |
| 385 | Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results | 3.0 | 24 | Citations (PDF) |
| 386 | Molecular Dynamics Study of Two-Component Systems: The Shape and Surface Structure of Water/Ethanol Droplets | 2.5 | 30 | Citations (PDF) |
| 387 | Structure of Solid Poly(tetrafluoroethylene): A Computer Simulation Study of Chain Orientational, Translational, and Conformational Disorder | 2.7 | 41 | Citations (PDF) |
| 388 | The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water | 2.8 | 97 | Citations (PDF) |
| 389 | Toward a Statistical Thermodynamics of Steady States | 8.2 | 46 | Citations (PDF) |
| 390 | Modified nonequilibrium molecular dynamics for fluid flows with energy conservation | 2.8 | 142 | Citations (PDF) |
| 391 | Ab Initio Study of Aqueous Hydrochloric Acid | 2.5 | 68 | Citations (PDF) |
| 392 | Atomic-scale molecular dynamics simulations of lipid membranes | 6.5 | 187 | Citations (PDF) |
| 393 | Computation of the hydrodynamic boundary parameters of a confined fluid via non-equilibrium molecular dynamics | 2.7 | 9 | Citations (PDF) |
| 394 | Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces | 3.0 | 61 | Citations (PDF) |
| 395 | Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A | 2.2 | 104 | Citations (PDF) |
| 396 | Molecular dynamics simulations of a protein on hydrophobic and hydrophilic surfaces | 2.2 | 52 | Citations (PDF) |
| 397 | Molecular dynamics investigation of the structure of a fully hydrated gel-phase dipalmitoylphosphatidylcholine bilayer | 2.2 | 172 | Citations (PDF) |
| 398 | Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation | 3.1 | 20 | Citations (PDF) |
| 399 | The torsional potential of perfluoron‐alkanes: A density functional study | 2.8 | 58 | Citations (PDF) |
| 400 | Profile unbiased thermostat with dynamical streaming velocities | 2.8 | 23 | Citations (PDF) |
| 401 | Efficient and general algorithms for path integral Car–Parrinello molecular dynamics | 2.8 | 325 | Citations (PDF) |
| 402 | Shear viscosity of polar fluids: Molecular dynamics calculations of water | 2.8 | 81 | Citations (PDF) |
| 403 | Molecular dynamics investigation of the surface/bulk equilibrium in an ethanol–water solution | 1.6 | 66 | Citations (PDF) |
| 404 | Ab InitioMolecular Dynamics Simulations | 3.1 | 286 | Citations (PDF) |
| 405 | Molecular Dynamics Simulations of a Calcium Carbonate/Calcium Sulfonate Reverse Micelle† | 3.1 | 94 | Citations (PDF) |
| 406 | Molecular dynamics studies of titanylphthalocyanine crystals | 1.6 | 19 | Citations (PDF) |
| 407 | Explicit reversible integrators for extended systems dynamics | 2.2 | 1,710 | Citations (PDF) |
| 408 | Molecular dynamics investigation of an ethanol-water solution | 2.7 | 41 | Citations (PDF) |
| 409 | Molecular Dynamics Investigation of the Lamellar Liquid-Crystal D-Phase in the Octylammonium Chloride/Water System | 2.2 | 3 | Citations (PDF) |
| 410 | Hydrodynamic boundary conditions for confined fluids via a nonequilibrium molecular dynamics simulation | 2.8 | 17 | Citations (PDF) |
| 411 | Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal Substrate | 3.1 | 33 | Citations (PDF) |
| 412 | Explicit reversible integrators for extended systems dynamics | 2.2 | 161 | Citations (PDF) |
| 413 | Ab Initio Molecular Dynamics Simulations of Molecular Crystals | 0.1 | 4 | Citations (PDF) |
| 414 | Structure of CAl12 | 2.8 | 31 | Citations (PDF) |
| 415 | Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms | 2.8 | 61 | Citations (PDF) |
| 416 | Monte Carlo investigations of hexadecane films on a metal substrate | 2.8 | 70 | Citations (PDF) |
| 417 | Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm | 2.8 | 97 | Citations (PDF) |
| 418 | Molecular Dynamics Simulation of Tetradecyltrimethylammonium Bromide Monolayers at the Air/Water Interface | 3.1 | 121 | Citations (PDF) |
| 419 | Constant Pressure and Temperature Molecular Dynamics Simulations of Crystals of the Lecithin Fragments: Glycerylphosphorylcholine and Dilauroylglycerol | 3.1 | 33 | Citations (PDF) |
| 420 | Ab Initio Molecular Dynamics Investigation of Singlet C2H2Li2: Determination of the Ground State Structure and Observation of LiH Intermediates | 15.0 | 37 | Citations (PDF) |
| 421 | Constant pressure and temperature molecular dynamics simulation of a fully hydrated liquid crystal phase dipalmitoylphosphatidylcholine bilayer | 2.2 | 215 | Citations (PDF) |
| 422 | Cation transport in lithium sulphate based crystals | 2.2 | 25 | Citations (PDF) |
| 423 | Molecular dynamics simulations of the structure and ion diffusion in poly(ethylene oxide) | 1.6 | 25 | Citations (PDF) |
| 424 | Ab initio simulation of the structure and dynamics of white phosphorus (P4) at low temperatures | 1.5 | 6 | Citations (PDF) |
| 425 | Molecular dynamics studies of microscopic wetting phenomena on self-assembled monolayers | 3.2 | 13 | Citations (PDF) |
| 426 | Intermolecular Motion in Solid C70: A Molecular Dynamics Simulation Study | 3.1 | 9 | Citations (PDF) |
| 427 | A molecular dynamics study of n-hexadecane droplets on a hydrophobic surface | 2.3 | 10 | Citations (PDF) |
| 428 | Nature of the Conduction States in the Metallic Molecular CrystalLi(NH3)4 | 8.2 | 28 | Citations (PDF) |
| 429 | Quantum simulation studies of metal–ammonia solutions | 2.8 | 49 | Citations (PDF) |
| 430 | The performance of density functional methods for the description of weak interaction potentials. The torsional potential of butane | 2.7 | 22 | Citations (PDF) |
| 431 | Constant pressure molecular dynamics algorithms | 2.8 | 5,560 | Citations (PDF) |
| 432 | Computer simulations and the interpretation of incoherent neutron scattering experiments on the solid rotator phases of long-chain alkanes | 2.2 | 47 | Citations (PDF) |
| 433 | Ab Initio Molecular Dynamics Study of Hydrochloric Acid in Water | 15.0 | 90 | Citations (PDF) |
| 434 | Infrared Spectrum of Two Fullerene Derivatives: C60O and C61H2 | 3.1 | 34 | Citations (PDF) |
| 435 | Molecular dynamics study of the self-assembled monolayer composed of S(CH2)14CH3 molecules using an all-atoms model | 3.6 | 236 | Citations (PDF) |
| 436 | Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111) | 7.3 | 8 | Citations (PDF) |
| 437 | Orientational ordering in the solid fullerene oxide: C60O | 1.6 | 7 | Citations (PDF) |
| 438 | Electronic states and the metal–insulator transition in caesium–ammonia solutions | 1.6 | 11 | Citations (PDF) |
| 439 | Structural Study of (H2O)20 and (H2O)21H+ Using Density Functional Methods | 3.1 | 76 | Citations (PDF) |
| 440 | Dynamical behavior of the azide ion in protic solvents | 2.7 | 53 | Citations (PDF) |
| 441 | Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules | 3.6 | 116 | Citations (PDF) |
| 442 | Molecular dynamics simulations of a protein in the canonical ensemble | 3.1 | 152 | Citations (PDF) |
| 443 | Molecular dynamics simulation of Pf1 coat protein | 2.2 | 14 | Citations (PDF) |
| 444 | Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals | 2.8 | 457 | Citations (PDF) |
| 445 | Nature of lithium trapping sites in the quantum solids para‐hydrogen and ortho‐deuterium | 2.8 | 46 | Citations (PDF) |
| 446 | Electronic states in metal-ammonia solutions | 8.2 | 61 | Citations (PDF) |
| 447 | Quantum simulation studies of singlet and triplet bipolarons in liquid ammonia | 2.8 | 57 | Citations (PDF) |
| 448 | Prediction of the phase diagram of rigidC60molecules | 8.2 | 175 | Citations (PDF) |
| 449 | Path‐integral Monte Carlo study of a lithium impurity in para‐hydrogen: Clusters and the bulk liquid | 2.8 | 61 | Citations (PDF) |
| 450 | Structure and energetics of fluid para-hydrogen | 0.7 | 14 | Citations (PDF) |
| 451 | SolidC70: A molecular-dynamics study of the structure and orientational ordering | 3.4 | 32 | Citations (PDF) |
| 452 | The electronic states of lithium atoms in ammonia clusters and solution | 2.8 | 27 | Citations (PDF) |
| 453 | Path‐integral Monte Carlo studies ofpara‐hydrogen clusters | 2.8 | 77 | Citations (PDF) |
| 454 | Orientational ordering in solidC70: Predictions from computer simulation | 8.2 | 97 | Citations (PDF) |
| 455 | Structure and dynamics of bipolarons in liquid ammonia | 8.2 | 58 | Citations (PDF) |
| 456 | An Ewald summation method for planar surfaces and interfaces | 2.2 | 178 | Citations (PDF) |
| 457 | Molecular-dynamics investigation of orientational freezing in solidC60 | 3.4 | 114 | Citations (PDF) |
| 458 | C60O: a molecular dynamics study of rotation in the solid phase solid phase | 1.6 | 12 | Citations (PDF) |
| 459 | Introductory lecture. Conformations of flexible molecules in fluid phases | 1.6 | 30 | Citations (PDF) |
| 460 | Modeling the orientational ordering transition in solid fullerene (C60) | 3.1 | 179 | Citations (PDF) |
| 461 | A molecular dynamics study of methanol near the liquid–glass transition | 2.8 | 76 | Citations (PDF) |
| 462 | Melting transition of ethylene on graphite | 3.6 | 22 | Citations (PDF) |
| 463 | Molecular dynamics investigation of a Newtonian black film | 3.6 | 54 | Citations (PDF) |
| 464 | Nosé–Hoover chains: The canonical ensemble via continuous dynamics | 2.8 | 5,666 | Citations (PDF) |
| 465 | Isotope effect on the melting of para-hydrogen and ortho-deuterium clusters | 2.7 | 41 | Citations (PDF) |
| 466 | Molecular dynamics simulations of solid buckminsterfullerenes | 3.1 | 95 | Citations (PDF) |
| 467 | Molecular dynamics studies of sodium octanoate and water: the liquid-crystal mesophase with two-dimensional hexagonal symmetry | 3.1 | 36 | Citations (PDF) |
| 468 | Molecular dynamics investigations of self-assembled monolayers | 1.6 | 113 | Citations (PDF) |
| 469 | Electronic states and dynamical behavior of LiXen and CsXen clusters | 2.8 | 43 | Citations (PDF) |
| 470 | Microscopic wetting phenomena | 8.2 | 204 | Citations (PDF) |
| 471 | Temperature and concentration dependence of adsorption properties of methane in NaY: a molecular dynamics study | 3.1 | 53 | Citations (PDF) |
| 472 | Molecular dynamics investigation of alkali-metal-doped fullerites | 3.1 | 19 | Citations (PDF) |
| 473 | Molecular Dynamics Simulation of A Langmuir Monolayer | 0.1 | 4 | Citations (PDF) |
| 474 | Simulations of Microscopic Wetting Phenomena on Self-Assembled Monolayers. | 0.1 | 0 | Citations (PDF) |
| 475 | Simulation of sodium octanoate micelles in aqueous solution | 5.3 | 18 | Citations (PDF) |
| 476 | Orientational ordering in mixed cyanide crystals: (NaCN)1−x(KCN)x | 3.4 | 428 | Citations (PDF) |
| 477 | Competing interactions and orientational ordering in (NaCN)1−x(KCN)xquadrupolar glasses | 8.2 | 10 | Citations (PDF) |
| 478 | Superfluidity in clusters ofp-H2molecules | 8.2 | 230 | Citations (PDF) |
| 479 | Molecular-dynamics study of lattice vibrations in the mixed crystalK0.5Rb0.5Cl | 3.4 | 1 | Citations (PDF) |
| 480 | Pseudopotential calculation of the electronic states of small metal-ammonia clusters | 3.1 | 48 | Citations (PDF) |
| 481 | Calculation of the molar volume of electron solvation in liquid ammonia | 3.1 | 8 | Citations (PDF) |
| 482 | Pressure induced amorphization of ice Ih | 2.8 | 38 | Citations (PDF) |
| 483 | Short‐range structure of liquid pyrrole | 2.8 | 9 | Citations (PDF) |
| 484 | Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo study | 2.3 | 25 | Citations (PDF) |
| 485 | Structural relaxation and dynamical correlations in a molten state near the liquid–glass transition: A molecular dynamics study | 2.8 | 162 | Citations (PDF) |
| 486 | Molecular dynamics simulation of the effects of temperature on a dense monolayer of long‐chain molecules | 2.8 | 184 | Citations (PDF) |
| 487 | Collective tilt behavior in dense, substrate-supported monolayers of long-chain molecules: a molecular dynamics study | 3.1 | 118 | Citations (PDF) |
| 488 | Simulation of dynamical processes in molecular solids | 52.5 | 17 | Citations (PDF) |
| 489 | Solvent polarization and hydration of the chlorine anion | 3.1 | 127 | Citations (PDF) |
| 490 | Molecular‐dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia | 2.8 | 392 | Citations (PDF) |
| 491 | A Computer Simulation Study of Supercooled Liquid and Amorphous-Solid Methanol | 1.0 | 8 | Citations (PDF) |
| 492 | Shape fluctuations in ionic micelles | 3.1 | 83 | Citations (PDF) |
| 493 | Isotopic shift in the melting curve of helium: A path integral Monte Carlo study | 2.8 | 47 | Citations (PDF) |
| 494 | High-density structures and phase transition in an ionic model ofH2O ice | 3.4 | 14 | Citations (PDF) |
| 495 | Structural transitions in the heavily strained cyanide crystal (KCl)0.25(KCN)0.75 | 3.4 | 3 | Citations (PDF) |
| 496 | Molecular-dynamics studies of the mixed cyanides: I. Structural transformations | 3.4 | 11 | Citations (PDF) |
| 497 | Adiabatic dynamics of the solvated electron in liquid ammonia | 2.8 | 42 | Citations (PDF) |
| 498 | Path-integral Monte Carlo study of low-temperatureHe4clusters | 8.2 | 287 | Citations (PDF) |
| 499 | Molecular-dynamics studies of the mixed cyanides. II. Orientational freezing | 3.4 | 14 | Citations (PDF) |
| 500 | The continuous melting transition of ethylene on graphite: A molecular dynamics study | 2.2 | 14 | Citations (PDF) |
| 501 | Effective pair potentials and the properties of water | 2.2 | 311 | Citations (PDF) |
| 502 | A molecular dynamics study of the crystalline and liquid phases of pyridine | 2.2 | 25 | Citations (PDF) |
| 503 | Disorder in the pseudohexagonal rotator phase ofn-alkanes: molecular-dynamics calculations for tricosane | 2.2 | 126 | Citations (PDF) |
| 504 | A molecular dynamics study of the low temperature structure and dynamics of ethane monolayers physisorbed on the graphite basal plane | 2.8 | 32 | Citations (PDF) |
| 505 | Structure and dynamics of the fluorperovskite, RbCaF3 | 2.8 | 11 | Citations (PDF) |
| 506 | Structure and dynamics of carbon dioxide clusters: A molecular dynamics study | 2.8 | 73 | Citations (PDF) |
| 507 | Localization and mobility of benzene in sodium-Y zeolite by molecular dynamics calculations | 3.1 | 148 | Citations (PDF) |
| 508 | Simulation of a monolayer of alkyl thiol chains | 2.8 | 396 | Citations (PDF) |
| 509 | A molecular dynamics study of methane in zeolite NaY | 2.7 | 92 | Citations (PDF) |
| 510 | Characterization of a Langmuir-Blodgett monolayer using molecular dynamics calculations | 2.7 | 54 | Citations (PDF) |
| 511 | Application of path integral simulations to the study of electron solvation in polar fluids | 1.3 | 19 | Citations (PDF) |
| 512 | Molecular dynamics study of a sodium octanoate micelle in aqueous solution | 3.1 | 156 | Citations (PDF) |
| 513 | A polarizable model for water using distributed charge sites | 2.8 | 483 | Citations (PDF) |
| 514 | Molecular model for aqueous ferrous–ferric electron transfer | 2.8 | 449 | Citations (PDF) |
| 515 | Solvation of electrons, atoms and ions in liquid ammonia | 3.2 | 30 | Citations (PDF) |
| 516 | The low temperature structure of ethylene monolayers physisorbed on the graphite basal plane | 1.7 | 6 | Citations (PDF) |
| 517 | Characterization of Structural and Dynamical Behavior in Monolayers of Long-Chain Molecules Using Molecular-Dynamics Calculations | 8.2 | 129 | Citations (PDF) |
| 518 | New High-Pressure Phases of Ice | 8.2 | 73 | Citations (PDF) |
| 519 | Structure of Physisorbed Overlayers of Dipolar Molecules: A Combined Study by Atomic-Beam Scattering and Molecular Dynamics | 8.2 | 56 | Citations (PDF) |
| 520 | Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron | 2.8 | 97 | Citations (PDF) |
| 521 | Electron attachment to ammonia clusters: A study using path integral Monte Carlo calculations | 2.8 | 32 | Citations (PDF) |
| 522 | Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation | 3.1 | 11 | Citations (PDF) |
| 523 | A molecular dynamics study of the effect of pressure on the properties of water and ice | 3.1 | 37 | Citations (PDF) |
| 524 | Structure of solid t‐butyl cyanide: A study by means of constant‐temperature, constant‐pressure, molecular‐dynamics simulations | 2.8 | 8 | Citations (PDF) |
| 525 | Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron | 2.8 | 38 | Citations (PDF) |
| 526 | Dynamic properties of the structure II clathrate hydrate of krypton | 3.1 | 38 | Citations (PDF) |
| 527 | Is the ground-state structure of (KCl)0.25(KCN)0.75a noncubic orientational glass? | 8.2 | 20 | Citations (PDF) |
| 528 | Quadrupolar freezing in potassium bromide cyanide ((KBr)1-x(KCN)x) mixed crystals | 3.1 | 20 | Citations (PDF) |
| 529 | Disorder at the bilayer interface in the pseudohexagonal rotator phase of solidn-alkanes | 8.2 | 82 | Citations (PDF) |
| 530 | A molecular dynamics study of the rotator phase of t-butyl bromide | 1.1 | 9 | Citations (PDF) |
| 531 | Infrared and Raman spectra of hexagonal ice in the lattice-mode region | 1.1 | 10 | Citations (PDF) |
| 532 | Pressure-induced phase transformations in ice | 8.2 | 119 | Citations (PDF) |
| 533 | Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine | 15.0 | 87 | Citations (PDF) |
| 534 | Molecular dynamics calculation of the infrared and Raman spectra of ice IX in the translational mode region | 2.7 | 4 | Citations (PDF) |
| 535 | Lattice vibrations and infrared absorption of ice Ih | 2.8 | 45 | Citations (PDF) |
| 536 | Translational and rotational disorder in solid n‐alkanes: Constant temperature–constant pressure molecular dynamics calculations using infinitely long flexible chains | 2.8 | 97 | Citations (PDF) |
| 537 | Study of electron solvation in polar solvents using path integral calculations | 1.1 | 44 | Citations (PDF) |
| 538 | Constant-temperature–constant-pressure molecular-dynamics calculations for molecular solids: Application to solid nitrogen at high pressure | 3.4 | 32 | Citations (PDF) |
| 539 | Electron-Ion Interactions and Ionization in a Polar Solvent | 8.2 | 66 | Citations (PDF) |
| 540 | Anion ordering in alkali cyanide crystals | 2.8 | 43 | Citations (PDF) |
| 541 | Random Strains and the Structure of(KBr)1−x(KCN)xMixed Crystals | 8.2 | 40 | Citations (PDF) |
| 542 | Molecular properties of CN−ions in alkali cyanide crystals | 2.8 | 23 | Citations (PDF) |
| 543 | Solid and liquid carbon monoxide studied with the use of constant-pressure molecular dynamics | 3.4 | 11 | Citations (PDF) |
| 544 | Lattice dynamics of solid α-carbon monoxide | 2.2 | 22 | Citations (PDF) |
| 545 | Dispersion of surface phonons in xenon overlayers physisorbed on the Ag(111) surface | 3.4 | 8 | Citations (PDF) |
| 546 | Staging: A sampling technique for the Monte Carlo evaluation of path integrals | 3.4 | 192 | Citations (PDF) |
| 547 | Molecular dynamics study of the alloy (N2)67(Ar)29 | 1.5 | 3 | Citations (PDF) |
| 548 | Computer simulation of a quantum particle in a quenched disordered system: Direct observation of Lifshitz traps | 3.4 | 52 | Citations (PDF) |
| 549 | Simulation of an excess electron in a hard sphere fluid | 2.8 | 69 | Citations (PDF) |
| 550 | Structure of axially compressed monolayers ofN2physisorbed on graphite | 3.4 | 20 | Citations (PDF) |
| 551 | Simulation of the cubic to orthorhombic phase transition in potassium cyanide | 2.8 | 27 | Citations (PDF) |
| 552 | Elastic constants of solid ammonia | 2.8 | 2 | Citations (PDF) |
| 553 | Study of electron solvation in liquid ammonia using quantum path integral Monte Carlo calculations | 2.8 | 74 | Citations (PDF) |
| 554 | Structure of solid t‐butyl cyanide: Interpretation of experimental data by means of molecular dynamics simulation | 2.8 | 7 | Citations (PDF) |
| 555 | Monte Carlo calculations for solid CO and N2overlayers physisorbed on graphite | 2.2 | 69 | Citations (PDF) |
| 556 | Gas–surface potentials and the dynamics of overlayers | 3.2 | 14 | Citations (PDF) |
| 557 | Structural and dynamic properties of lithium sulphate in its solid electrolyte form | 2.8 | 46 | Citations (PDF) |
| 558 | Computer simulation of molecular crystals | 0.3 | 1 | Citations (PDF) |
| 559 | Molecular dynamics calculations for solid bicyclo (2.2.2) octane | 2.2 | 22 | Citations (PDF) |
| 560 | Lattice dynamics of KCN and NaCN in the antiferroelectric phase III | 1.5 | 9 | Citations (PDF) |
| 561 | Computer simulation of muonium in water | 2.8 | 120 | Citations (PDF) |
| 562 | Orientational ordering in solid parahydrogen and orthodeuterium | 2.8 | 13 | Citations (PDF) |
| 563 | Lattice vibrations of ices Ih, VIII, and IX | 2.8 | 53 | Citations (PDF) |
| 564 | Molecular-Dynamics Calculations for Ethylene Adsorbed on Graphite | 8.2 | 29 | Citations (PDF) |
| 565 | Effective pair potentials and the structure of ices VIII and IX | 2.8 | 24 | Citations (PDF) |
| 566 | A correlated variational wave function for the orientational ground state of solid methane | 2.8 | 8 | Citations (PDF) |
| 567 | Second-order elastic constants for the Lennard-Jones solid | 3.4 | 94 | Citations (PDF) |
| 568 | A simple intermolecular potential for liquid ammonia | 2.7 | 84 | Citations (PDF) |
| 569 | Translation-rotation coupling and the lattice dynamics of solid carbon monoxide | 2.7 | 13 | Citations (PDF) |
| 570 | Computer simulation studies of the structure I clathrate hydrates of methane, tetrafluoromethane, cyclopropane, and ethylene oxide | 2.8 | 121 | Citations (PDF) |
| 571 | Interaction potentials and the properties of xenon overlayers physisorbed on the graphite basal plane | 3.1 | 22 | Citations (PDF) |
| 572 | Dispersion of surface phonons in a xenon monolayer physisorbed on the graphite basal plane | 1.7 | 13 | Citations (PDF) |
| 573 | Lattice dynamics of ionic molecular crystals in the rigid ion approximation, phases II and III of sodium superoxide | 1.5 | 4 | Citations (PDF) |
| 574 | Comparison of simple potential functions for simulating liquid water | 2.8 | 40,801 | Citations (PDF) |
| 575 | Vibrational amplitudes of xenon overlayers physisorbed on the graphite basal plane | 2.7 | 4 | Citations (PDF) |
| 576 | Molecular dynamics studies of ice Ic and the structure I clathrate hydrate of methane | 3.1 | 149 | Citations (PDF) |
| 577 | New High-Pressure Phase of SolidHe4Is bcc | 8.2 | 52 | Citations (PDF) |
| 578 | Dynamical properties of the structure I clathrate hydrate of xenona) | 2.8 | 57 | Citations (PDF) |
| 579 | Intermolecular force models and the crystal structure of carbon disulphide | 2.7 | 9 | Citations (PDF) |
| 580 | Structural Transformations in Solid Nitrogen at High Pressure | 8.2 | 110 | Citations (PDF) |
| 581 | Structure of the nitrite ion | 2.7 | 12 | Citations (PDF) |
| 582 | Infrared absorption in doped rare gas crystals | 1.5 | 7 | Citations (PDF) |
| 583 | Calculation of phonons in the pyrite phases of sodium superoxide | 3.4 | 6 | Citations (PDF) |
| 584 | A study of solid and liquid carbon tetrafluoride using the constant pressure molecular dynamics technique | 2.8 | 221 | Citations (PDF) |
| 585 | Orientational order in ionic crystals containing tetrahedral ions | 2.8 | 49 | Citations (PDF) |
| 586 | Properties of solid potassium cyanide: Is the physics of cyanide crystals really chemistry? | 2.8 | 40 | Citations (PDF) |
| 587 | Are hydrogen atoms solvated by water molecules? | 3.1 | 24 | Citations (PDF) |
| 588 | Polymorphic phase transitions in alkali cyanide crystals | 2.2 | 23 | Citations (PDF) |
| 589 | Ab Initio Interatomic Potential Curves for NaNO2and the Simulation of the Molten Salt | 2.1 | 5 | Citations (PDF) |
| 590 | Molecular dynamics calculations for HCl in a matrix of solid Ar | 2.2 | 12 | Citations (PDF) |
| 591 | Critical Fluctuations in the Paraelectric Phase of NaNO2 | 8.2 | 34 | Citations (PDF) |
| 592 | Orientational phases of a quadrupolar bilayer | 3.4 | 23 | Citations (PDF) |
| 593 | Molecular dynamics calculations for the liquid and cubic plastic crystal phases of carbon tetrachloride | 2.2 | 129 | Citations (PDF) |
| 594 | Molecular dynamics study of solid argon with N2, O2, and CO impurities | 1.5 | 16 | Citations (PDF) |
| 595 | Lattice dynamics of the high-pressure monoclinic phase of solid carbon tetrachloride | 2.7 | 10 | Citations (PDF) |
| 596 | An ab initio molecular orbital study of NaCN and KCN | 2.8 | 64 | Citations (PDF) |
| 597 | Molecular dynamics study of solid nitrogen at high pressure | 1.5 | 15 | Citations (PDF) |
| 598 | Phonon spectra of methane physisorbed on graphite | 2.8 | 15 | Citations (PDF) |
| 599 | Molecular dynamics calculations for solid and liquid acetylene | 2.7 | 17 | Citations (PDF) |
| 600 | An intermolecular potential for methane | 2.7 | 69 | Citations (PDF) |
| 601 | Molecular dynamics study of solid β‐N2 | 2.8 | 23 | Citations (PDF) |
| 602 | Molecular-dynamics study of phase I of RbCN | 3.4 | 7 | Citations (PDF) |
| 603 | Anisotropy of the Electrostatic Interactions and the Properties of Orientationally Disordered Cyanide Crystals | 8.2 | 42 | Citations (PDF) |
| 604 | Is hydrogen chloride an associated liquid? | 2.2 | 40 | Citations (PDF) |
| 605 | Structure and dynamics of associated molecular systems. III. Computer simulation of liquid hydrogen chloride | 2.8 | 64 | Citations (PDF) |
| 606 | Molecular-dynamics study of solidγ−O2 | 3.4 | 37 | Citations (PDF) |
| 607 | Structure and dynamics of associated molecular systems. IV. The orientationally disordered phase I of solid DCl | 2.8 | 10 | Citations (PDF) |
| 608 | Molecular dynamics simulation of the plastic phase of solid methane | 2.8 | 54 | Citations (PDF) |
| 609 | Structure and dynamics of associated molecular systems. II. Atom–atom potentials and the properties of ammonia | 2.8 | 40 | Citations (PDF) |
| 610 | Orientational phases of classical quadrupoles on a triangular net | 2.7 | 68 | Citations (PDF) |
| 611 | Dynamical structure factor of metallic sodium at high temperatures | 2.3 | 4 | Citations (PDF) |
| 612 | Structure and dynamics of associated molecular systems. I. Computer simulation of liquid hydrogen fluoride | 2.8 | 114 | Citations (PDF) |
| 613 | Orientational phases of classical octopoles on a triangular lattice and the adsorption of methane on graphite | 2.8 | 39 | Citations (PDF) |
| 614 | Molecular dynamics studies of hydrogen-bonded liquids | 3.2 | 31 | Citations (PDF) |
| 615 | An intermolecular force model for (HF)2 | 2.8 | 69 | Citations (PDF) |
| 616 | Lattice dynamics of solid ammonia | 2.8 | 23 | Citations (PDF) |
| 617 | The dynamical structure factor S (Q,ω) of solid β‐N2 | 2.8 | 44 | Citations (PDF) |
| 618 | Hydrogen atoms in solid Ar | 2.8 | 4 | Citations (PDF) |
| 619 | Monte Carlo calculations of the elastic constants of xenon | 2.7 | 3 | Citations (PDF) |
| 620 | Simulation of liquid ammonia | 2.8 | 29 | Citations (PDF) |
| 621 | Lattice dynamics of solid Ne | 1.1 | 9 | Citations (PDF) |
| 622 | Dynamical structure factorS(Q→,ω)of rare-gas solids | 3.4 | 74 | Citations (PDF) |
| 623 | Self‐consistent phonon calculation of the elastic constants of the β phase of solid N2 | 2.8 | 11 | Citations (PDF) |
| 624 | Thermodynamic properties of potassium at 160 and 308 K | 3.4 | 23 | Citations (PDF) |
| 625 | Difference between zero- and first-sound propagation in solid Kr | 3.4 | 4 | Citations (PDF) |
| 626 | Interatomic potentials and phonon spectra of dilute rare‐gas mixtures | 2.8 | 15 | Citations (PDF) |
| 627 | Thermodynamic properties for a simple model of solid carbon dioxide: Monte Carlo, cell model, and quasiharmonic calculations | 2.8 | 61 | Citations (PDF) |
| 628 | A Monte Carlo computer simulation of the thermodynamic properties of solid N2 | 2.7 | 10 | Citations (PDF) |
| 629 | Determination of the Interatomic Potential of Krypton | 2.7 | 65 | Citations (PDF) |
| 630 | Calculation of Infrared Intensities by the CNDO Method | 2.8 | 122 | Citations (PDF) |
| 631 | OUP accepted manuscript | 0.0 | 0 | Citations (PDF) |
| 632 | Shear response in crystalline models of poly(p-phenylene terephthalamide) | 2.2 | 5 | Citations (PDF) |
| 633 | Glycan-Driven Formation of Raft-Like Domains with Hierarchical Periodic Nanoarrays on Dendrimersome Synthetic Cells | 5.1 | 2 | Citations (PDF) |
| 634 | Design and synthesis of novel small molecules targeting the Kv1.3 voltage-gated potassium ion channel | 3.4 | 2 | Citations (PDF) |
| 635 | Improved loss functions for machine-learned atomic potentials | 2.8 | 5 | Citations (PDF) |
| 636 | On the origin of hydrophilic interactions at alumina surfaces | 2.8 | 1 | Citations (PDF) |
| 637 | Understanding Interlayer Adhesion in Lamellar Polymer Composite Materials via Computation | 5.9 | 1 | Citations (PDF) |
| 638 | Temperature-Driven Two-Stage Knot Dynamics | 5.0 | 1 | Citations (PDF) |
| 639 | Generative Modeling of Entangled Polymers with a Distance-Based Variational Autoencoder | 5.1 | 1 | Citations (PDF) |
| 640 | Interchain coupling and vibrational mode analysis of polytetrafluoroethylene using machine-learned potentials | 2.8 | 1 | Citations (PDF) |
| 641 | Understanding twist-disorder of polytetrafluoroethylene (PTFE) chains using neural network potential molecular dynamics | 2.8 | 0 | Citations (PDF) |
| 642 | The vibrational relaxation of a charged solute probes the vibrational density of states at oxide/water interfaces | 2.8 | 0 | Citations (PDF) |
| 643 | Crystallite Rotation Drives Strain Softening in Semicrystalline Polyethylene | 6.7 | 0 | Citations (PDF) |
| 644 | Understanding the density maximum of water with machine-learned potentials | 10.9 | 0 | Citations (PDF) |
