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Dynamical fluctuating charge force fields: Application to liquid water
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inferredcites →https://doi.org/10.1063/1.464829openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268979200102421openalex-snapshot
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inferredcites →https://doi.org/10.1098/rspa.1956.0216openalex-snapshot
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inferredcites →https://doi.org/10.1098/rspa.1966.0105openalex-snapshot
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inferredcites →https://doi.org/10.1524/zpch.1981.126.2.151openalex-snapshot
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inferred← citeshttps://doi.org/10.2139/ssrn.4815259openalex-extracted
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199706)18:8<1061::aid-jcc10>3.0.co;2-gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980730)19:10<1179::aid-jcc6>3.0.co;2-jopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:1<27::aid-qua5>3.0.co;2-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-21626-3_17openalex-snapshot
Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems
inferred← citeshttps://doi.org/10.1007/978-3-319-24529-4_3openalex-snapshot
Interatomic Potentials Including Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_7openalex-snapshot
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
inferred← citeshttps://doi.org/10.1007/978-3-319-48710-6_4openalex-snapshot
Principle of Least Action
inferred← citeshttps://doi.org/10.1007/978-3-319-56062-5_20openalex-snapshot
Identification of Graphene Properties in the Framework of Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/978-3-540-78765-5_3openalex-snapshot
Interactions of Polarizable Media inWater and the Hydrophobic Interaction
inferred← citeshttps://doi.org/10.1007/978-3-642-12659-8_7openalex-snapshot
The Implementation of Polarizable and Flexible Models in Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1007/978-90-481-2596-8_19openalex-snapshot
The Dissociation Catastrophe in Fluctuating-Charge Models and its Implications for the Concept of Atomic Electronegativity
inferred← citeshttps://doi.org/10.1007/978-90-481-3034-4_15openalex-snapshot
Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study
inferred← citeshttps://doi.org/10.1007/978-90-481-3034-4_9openalex-snapshot
Quantum-Mechanical Molecular Dynamics of Charge Transfer
inferred← citeshttps://doi.org/10.1007/978-90-481-8650-1_11openalex-snapshot
Dynamical Role of the Fictitious Orbital Mass in Car-Parrinello Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_7-2openalex-snapshot
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
inferred← citeshttps://doi.org/10.1007/978-94-010-0864-8_15openalex-snapshot
Molecular Simulations With The MD-Grape Special-Purpose Computer
inferred← citeshttps://doi.org/10.1007/978-94-011-3929-8_15openalex-snapshot
Molecular Simulation and Modeling of Supercritical Water and Aqueous Solutions
inferred← citeshttps://doi.org/10.1007/978-94-017-0765-7_7openalex-snapshot
Applications: Physical and Electronic Materials
inferred← citeshttps://doi.org/10.1007/978-94-017-1120-3_1openalex-snapshot
Empirical classical interaction functions for molecular simulation
inferred← citeshttps://doi.org/10.1007/978-94-017-9245-5_3openalex-snapshot
Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design
inferred← citeshttps://doi.org/10.1007/978-94-017-9780-1_399openalex-snapshot
Reactive Empirical Bond-Order Potentials
inferred← citeshttps://doi.org/10.1007/978-981-13-1607-4_5openalex-snapshot
Molecular Theory of Local Field
inferred← citeshttps://doi.org/10.1007/978-981-13-1607-4_6openalex-snapshot
Charge Response Kernel for Electronic Polarization
inferred← citeshttps://doi.org/10.1007/b135964openalex-snapshot
Molecular Dynamics Simulations and Intermolecular Forces
inferred← citeshttps://doi.org/10.1007/bf02708343openalex-snapshot
A density functional theory-based chemical potential equalisation approach to molecular polarizability
inferred← citeshttps://doi.org/10.1007/bf02708791openalex-snapshot
Computer simulation study of water using a fluctuating charge model
inferred← citeshttps://doi.org/10.1007/s00214-004-0622-zopenalex-snapshot
Monte Carlo simulation of polarizable systems: Early rejection scheme for improving the performance of adiabatic nuclear and electronic sampling Monte Carlo simulations
inferred← citeshttps://doi.org/10.1007/s00214-005-0054-4openalex-snapshot
Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium
inferred← citeshttps://doi.org/10.1007/s00214-005-0686-4openalex-snapshot
A new proposal for the reason of magic numbers in alkali cation microhydration clusters
inferred← citeshttps://doi.org/10.1007/s00214-009-0617-xopenalex-snapshot
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
inferred← citeshttps://doi.org/10.1007/s00214-010-0762-2openalex-snapshot
Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model
inferred← citeshttps://doi.org/10.1007/s00214-012-1138-6openalex-snapshot
Automation of AMOEBA polarizable force field parameterization for small molecules
inferred← citeshttps://doi.org/10.1007/s00214-012-1153-7openalex-snapshot
Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00214-012-1197-8openalex-snapshot
The polarizing forces of water
inferred← citeshttps://doi.org/10.1007/s00214-015-1781-9openalex-snapshot
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
inferred← citeshttps://doi.org/10.1007/s00214-018-2247-7openalex-snapshot
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
inferred← citeshttps://doi.org/10.1007/s00214-018-2259-3openalex-snapshot
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study
inferred← citeshttps://doi.org/10.1007/s00214-021-02838-6openalex-snapshot
Modeling environmental effects in two-photon circular dichroism calculations
inferred← citeshttps://doi.org/10.1007/s00894-014-2428-9openalex-snapshot
Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom–metal interaction
inferred← citeshttps://doi.org/10.1007/s00894-018-3583-1openalex-snapshot
Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water
inferred← citeshttps://doi.org/10.1007/s10338-025-00626-4openalex-snapshot
A Survey of Empirical Atomic Potentials for Inorganic Perovskites
inferred← citeshttps://doi.org/10.1007/s10822-016-9958-4openalex-snapshot
Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields
inferred← citeshttps://doi.org/10.1007/s10822-018-0111-4openalex-snapshot
Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
inferred← citeshttps://doi.org/10.1007/s10822-018-0134-xopenalex-snapshot
Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics
inferred← citeshttps://doi.org/10.1007/s10825-011-0344-0openalex-snapshot
Dynamic bond-order force field
inferred← citeshttps://doi.org/10.1007/s10832-017-0093-yopenalex-snapshot
Modeling resistive switching materials and devices across scales
inferred← citeshttps://doi.org/10.1007/s10867-011-9229-5openalex-snapshot
Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
inferred← citeshttps://doi.org/10.1007/s10955-011-0255-2openalex-snapshot
The Effects of Charge Transfer Interactions on the Properties of Ice Ih
inferred← citeshttps://doi.org/10.1007/s11224-015-0583-yopenalex-snapshot
Nucleophilic properties of purine bases: inherent reactivity versus reaction conditions
inferred← citeshttps://doi.org/10.1007/s11426-012-4787-3openalex-snapshot
Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems
inferred← citeshttps://doi.org/10.1007/s11458-011-0259-0openalex-snapshot
Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
inferred← citeshttps://doi.org/10.1007/s12039-007-0018-4openalex-snapshot
On the origin of the anomalous ultraslow solvation dynamics in heterogeneous environments
inferred← citeshttps://doi.org/10.1007/s12648-009-0001-7openalex-snapshot
Ab initio molecular dynamics investigations of structural, electronic and dynamical properties of water in supercritical carbon dioxide
inferred← citeshttps://doi.org/10.1007/s13659-014-0036-0openalex-snapshot
Free Energy of Binding of Coiled-Coil Complexes with Different Electrostatic Environments: The Influence of Force Field Polarisation and Capping
inferred← citeshttps://doi.org/10.1007/s40242-017-6401-xopenalex-snapshot
Studies on hydrolysis mechanism of anticancer ruthenium drug ImH[trans-Ru(Im)2Cl4] via ABEEMσπ polarizable force field combined with QM and MD-FEP
inferred← citeshttps://doi.org/10.1007/s41614-023-00140-5openalex-snapshot
Practical classical molecular dynamics simulations for low-temperature plasma processing: a review
inferred← citeshttps://doi.org/10.1016/0009-2614(95)00380-0openalex-snapshot
A semiempirical quantum polarization model for water
inferred← citeshttps://doi.org/10.1016/0009-2614(95)01434-9openalex-snapshot
On the relative merits of flexible versus rigid models for use in computer simulations of molecular liquids
inferred← citeshttps://doi.org/10.1016/0167-7322(95)00842-7openalex-snapshot
Fluctuating charge force fields for aqueous solutions
inferred← citeshttps://doi.org/10.1016/0921-5107(95)01495-0openalex-snapshot
Molecular dynamics simulation of a nuclear waste glass matrix
inferred← citeshttps://doi.org/10.1016/0959-440x(95)80077-8openalex-snapshot
Potential energy functions
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00246-7openalex-snapshot
Ligand-Based Approaches: Core Molecular Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-08-102941-1.00006-7openalex-snapshot
Bayesian calibration of force fields for molecular simulations
inferred← citeshttps://doi.org/10.1016/b978-0-12-374920-8.00916-4openalex-snapshot
9.11 Molecular Electrostatics and Solvent Effects
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.10881-9openalex-snapshot
Calculation of Molecular Properties in Solution
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.08135-8openalex-snapshot
In Silico Approaches to Structure and Function of Cell Components and Their Assemblies: Molecular Electrostatics and Solvent Effects ☆
inferred← citeshttps://doi.org/10.1016/b978-0-12-813641-6.00001-7openalex-snapshot
Molecular Perspective of Gas–Liquid Interfaces
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00019-2openalex-snapshot
Modeling Metal Ions in Enzyme Catalysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00117-3openalex-snapshot
Optimization of Non-Polarizable and Polarizable Force Fields and Their Application to Model Compounds
inferred← citeshttps://doi.org/10.1016/b978-0-444-82413-4.50116-5openalex-snapshot
Molecular dynamics simulation of a nuclear waste glass matrix
inferred← citeshttps://doi.org/10.1016/bs.pmbts.2019.12.009openalex-snapshot
Pairwise-additive and polarizable atomistic force fields for molecular dynamics simulations of proteins
inferred← citeshttps://doi.org/10.1016/j.abb.2015.06.016openalex-snapshot
Progress and challenges in simulating and understanding electron transfer in proteins
inferred← citeshttps://doi.org/10.1016/j.actamat.2009.01.001openalex-snapshot
Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen
inferred← citeshttps://doi.org/10.1016/j.actamat.2025.120771openalex-snapshot
On the influence of temperature on the 1/2 <110> screw dislocation core in uranium dioxide
inferred← citeshttps://doi.org/10.1016/j.bbamem.2011.09.016openalex-snapshot
Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems
inferred← citeshttps://doi.org/10.1016/j.bpj.2008.09.048openalex-snapshot
Molecular Dynamics Simulations of a DMPC Bilayer Using Nonadditive Interaction Models
inferred← citeshttps://doi.org/10.1016/j.cej.2010.10.035openalex-snapshot
Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration
inferred← citeshttps://doi.org/10.1016/j.cej.2020.128236openalex-snapshot
On the role of the quadrupole moment of carbon atom on water adsorption on graphite and in graphitic pores
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.03.037openalex-snapshot
Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents
inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.06.043openalex-snapshot
Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?
inferred← citeshttps://doi.org/10.1016/j.chemphys.2016.03.004openalex-snapshot
Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides
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