Citation Impact
Citing Papers
Quasiharmonic approximation applied toLiBH 4
2006
Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions
2010 StandoutNobel
Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies
2008 StandoutNobel
A lexicon for endoscopic adverse events: report of an ASGE workshop
2010 Standout
An analysis of all the relevant facts and arguments indicates that enzyme catalysis does not involve large contributions from nuclear tunneling
2010 StandoutNobel
A binding free energy decomposition approach for accurate calculations of the fidelity of DNA polymerases
2009 StandoutNobel
Prechemistry versus preorganization in DNA replication fidelity
2011 StandoutNobel
A comprehensive examination of the contributions to the binding entropy of protein–ligand complexes
2010 StandoutNobel
High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery
2009 Standout
Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
2009 StandoutNobel
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
2009 StandoutNobel
Why nature really chose phosphate
2013 StandoutNobel
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
2014 Standout
Silicon nitride chemical vapor deposition from dichlorosilane and ammonia: theoretical study of surface structures and reaction mechanism
2001 StandoutNobel
A review of Ga2O3 materials, processing, and devices
2018 Standout
The Astropy Project: Sustaining and Growing a Community-oriented Open-source Project and the Latest Major Release (v5.0) of the Core Package
2022 Standout
A model for the C-A-S-H gel formed in alkali-activated slag cements
2011 Standout
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
2015 Standout
A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases
2009 StandoutNobel
Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules
2003
Negative thermal expansion
2005
Dineopentyl Phosphate Hydrolysis: Evidence for Stepwise Water Attack
2008 StandoutNobel
The General Utility Lattice Program (GULP )
2003 Standout
Review of application of analytic hierarchy process (AHP) in construction
2018 Standout
Analytical Free Energy Minimization of Silica Polymorphs
1998
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
Magnetic Vortex Core Observation in Circular Dots of Permalloy
2000 StandoutScience
First-principles calculation of the thermal properties of silver
1999
On the Energetics of ATP Hydrolysis in Solution
2009 StandoutNobel
Overview of the Application of “Fuzzy Techniques” in Construction Management Research
2009
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
2009 Standout
Derivation of an Interatomic Potential for Germanium- and Silicon-Containing Zeolites and Its Application to the Study of the Structures of Octadecasil, ASU-7, and ASU-9 Materials
2003
Phosphate ester analogues as probes for understanding enzyme catalysed phosphoryl transfer
2009 StandoutNobel
Complications of Upper Gastrointestinal Endoscopy and Their Management
1994
Ab initiocalculations on the defect structure ofβ 2 3
2013
Complex Hydrides for Hydrogen Storage
2007 Standout
Recent advances and applications of machine learning in solid-state materials science
2019 Standout
High-pressure thermal expansion, bulk modulus, and phonon structure of diamond
1999
Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure
2007 StandoutNobel
Ab‐Initio Total Energy Calculation of α‐ and β‐Silicon Nitride and the Derivation of Effective Pair Potentials with Application to Lattice Dynamics
1998
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
2004 Standout
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
2004 Standout
Free-Energy Calculations in Materials Research
2002
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Oxygen-Induced Dissociation of Cu Islands Supported on TiO2(110)
2003
Phonons and related crystal properties from density-functional perturbation theory
2001 Standout
Toward Accurate Microscopic Calculation of Solvation Entropies: Extending the Restraint Release Approach to Studies of Solvation Effects
2009 StandoutNobel
Charge Transport in Organic Semiconductors
2007 Standout
ASDF: A new data format for astronomy
2015
A surface science perspective on TiO2 photocatalysis
2011 Standout
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
High-pressure thermodynamic, electronic and magnetic properties of Ni
2000
On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution
2008 StandoutNobel
Controlled Assembly and Anomalous Thermal Expansion of Ultrathin Cesium Lead Bromide Nanoplatelets
2023 StandoutNobel
Pressure calculation in polar and charged systems using Ewald summation: Results for the extended simple point charge model of water
1998
Circular Phase of a Two-Dimensional Ferromagnet with Dipolar Interactions
1997
Works of Mark Taylor being referenced
Evaluation of Thermodynamic Properties of Solids by Quasiharmonic Lattice Dynamics
2001
Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics
1997
Free energy of formation of defects in polar solids
1997
Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
2001
Learning from 25 years of the extensible N-Dimensional Data Format
2014
An intelligent risk assessment system for distributed construction teams
2005
Ionic solids at elevated temperatures and high pressures: MgF2
1997
Shell: a code for lattice dynamics and structure optimisation of ionic crystals
1998
Gastrointestinal Emergencies
1992
A ferromagnetic monolayer with model spin-orbit and dipole-dipole interactions
1993
Quasiharmonic free energy and derivatives for three-body interactions
1999
Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies
2000
Quasiharmonic free energy and derivatives for slabs: Oxide surfaces at elevated temperatures
1999