List of works - Donald Truhlar

A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries

scientific article published on 6 March 2012

A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory

article

A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

article

A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin−Orbit Effects for Reaction Dynamics

article

A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms

scientific article published in November 2005

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

scientific article published on 16 November 2020

A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers

A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents

article

A Universal Organic Solvation Model

article

A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method

article

A class IV charge model for molecular excited states

article

A comparative analysis of variational methods for inelastic and reactive scattering

article

A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects

scientific article published on 01 January 2008

A comparative study of potential energy surfaces for CH3+H2↔CH4+H

article

A converged full-dimensional calculation of the vibrational energy levels of (HF)2

article

A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems”

scholarly article published in Computer Physics Communications

A direct test of the vibrationally adiabatic theory of chemical reactions

article

A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3

article by Antonio J. C. Varandas et al published June 1987 in Journal of Chemical Physics

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations

article

A general small-curvature approximation for transition-state-theory transmission coefficients

article

A high‐barrier potential energy surface for F+H2→HF+H

A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions

article by Bruce C. Garrett & Donald Truhlar published 15 November 1983 in Journal of Chemical Physics

A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

article

A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories

A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies

A new ab initio potential energy surface for hydrogen atom on ruthenium(0001) and its use for variational transition state theory and semiclassical tunneling calculations of the surface diffusion of hydrogen and deuterium

scientific article published in March 1990

A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2→Na(3s 2S)+H2 or NaH+H

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

scientific article

A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations

article

A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions

scientific article published in May 2012

A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction

scientific article published on 01 June 2016

A separable rotation approximation for the calculation of chemical reaction rates

article by Steven L. Mielke et al published December 1993 in Chemical Physics Letters

A simple approximation for the vibrational partition function of a hindered internal rotation

article

A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant

scientific article published in 1990

A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy

article

A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals

scientific article published on 9 May 2008

A universal approach to solvation modeling

scientific article published in June 2008

A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents

article

A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies

A ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies

ABCRATE: A program for the calculation of atom-diatom reaction rates

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution ⬇️

scientific article published on December 1, 1992

Ab Initio Chemical Kinetics: Converged Quantal Reaction Rate Constants for the D + H2 System

article

Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule

article

Ab initio Hartree-Fock calculations of electronic wave functions for the c³πu state of H2

Ab initio cross sections for excitation of the 2p state of hydrogen by electron impact at intermediate energies

Ab initio effective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons

article published in 1976

Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions

article

Ab initio reaction paths and direct dynamics calculations

article

Ab initio self-consistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III.N2

article

Ab initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3

article published in 1990

Abinitiocalculation of the vibrational energy transfer rate of H2in Ar using Monte Carlo classical trajectories and the forced quantum oscillator model

article

Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials

Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds

Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions

Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions

Accurate dipole moments from Hartree–Fock calculations by means of class IV charges

Accurate partial resonance widths for collinear reactive collisions

article by David W. Schwenke & Donald Truhlar published 15 July 1987 in Journal of Chemical Physics

Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H

article

Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations

article

Accurate, smooth, local, energy-dependent optical potentials for electron scattering

article

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

scientific article

Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations

scientific article published on 9 February 2007

Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants

scientific article published on February 2006

Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+

Adiabatic polarization potentials for electron scattering by N2 and CO

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Aggregation of Alkyllithiums in Tetrahydrofuran

Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3pstate of sodium by hydrogen molecules

article

Algorithm for locating narrow resonances in coupled-channel quantal scattering calculations

Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics

scientific article published in July 2008

Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

scholarly article by Bruce C. Garrett et al published March 1988 in The journal of physical chemistry

All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte

scientific article published on 27 January 2017

Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties

scholarly article

An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors

scientific article

An MIMD strategy for quantum mechanical reactive scattering calculations

An analytic representation of the six‐dimensional potential energy surface of hydrogen fluoride dimer

article

An approximate potential energy surface for HeI2 collisions

An experimentally based family of potential energy surfaces for hydride transfer between NAD+ analogs

scientific article published in 1991

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics ⬇️

scientific article published on October 14, 2012

An improved calculation of the transition state for the F + H2 reaction

article

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions

scientific article

An improved potential energy surface for F+H2→HF+H and H+H′F→HF+H′

An improved potential energy surface for the degenerate rearrangement of (HF)2

article

An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials

Anab initio potential energy surface and dynamics calculations for vibrational excitation of I2 by He

article

Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentat

scientific article published on June 2013

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

scientific article

Analytic Potential Energy Functions for Aluminum Clusters

scholarly article by Ahren W. Jasper et al published July 2004 in Journal of Physical Chemistry

Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles

scholarly article by Ahren W. Jasper et al published March 2005 in Journal of Physical Chemistry

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

scientific article published on 01 July 2020

Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H

Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges

article

Anchor Points Reactive Potential for Bond-Breaking Reactions

scientific article published on March 2014

Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum

article

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods.

scientific article published on 17 July 2017

Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree–Fock theory, and density functional theory

article

Application of fixed-nuclei scattering theory to electron methane elastic and inelastic differential cross sections at 10 eV impact energy

Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters

Application of the Quasiminimum Principle to Calculations on Electron Scattering by Atomic Hydrogen

Application of the Statistical Phase‐Space Theory to the Reaction K+HCl→KCl+H and to Inelastic Scattering

Application of the configuration-interaction method and the random phase approximation to theAb Initio calculation of electronic excitation energies of H2o

Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical

article

Application of the matrix-effective-potential formalism to electron-neon scattering at 150 - 700-eV impact energy and comparison to optical-potential calculations

scholarly article by Devarajan Thirumalai & Donald Truhlar published 1 June 1982 in Physical Review A

Application of the variational least squares method to inelastic scattering

article by Joseph Abdallah & Donald Truhlar published 15 June 1974 in Journal of Chemical Physics

Applications and validations of the Minnesota density functionals

Approximations for the exchange potential in electron scattering

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

article published in 2006

Are Molecular Orbitals Delocalized?

Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces?

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

scientific article published in February 2004

Army ants tunneling for classical simulations

Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules

Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results

scientific article published on 2 January 2013

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation

Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal−Ligand Bonding

Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

article published in 2006

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

scientific article published on 5 February 2019

Assessment of Model Chemistries for Noncovalent Interactions

scientific article published in July 2006

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.

scientific article published on 9 May 2017

Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4).

scientific article

Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene

scientific article published on 10 June 2008

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters

article by Erin E. Dahlke & Donald Truhlar published June 2006 in Journal of Physical Chemistry

Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers

scientific article

Association of Cl with C2H2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory

scientific article published on 02 March 2020

Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water

scientific article published on 29 September 2016

Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings

scientific article published on 16 January 2013

Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) α-Quartz Exposed to Atomic and Molecular Oxygen

Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis

scientific article published in 2007

Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals

scientific article published on 09 September 2019

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT.

scientific article published on 27 February 2018

B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

scientific article published on 14 August 2015

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory

scientific article

Basis-set extrapolation

Benchmark Ab Initio Calculations of the Barrier Height and Transition-State Geometry for Hydrogen Abstraction from a Phenolic Antioxidant by a Peroxy Radical and Its Use to Assess the Performance of Density Functionals

article by Oksana Tishchenko & Donald Truhlar published 19 September 2012 in Journal of Physical Chemistry Letters

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition-State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

article

Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods

scientific article

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

scholarly article by Yan Zhao et al published March 2005 in Journal of Physical Chemistry A

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods

scholarly article by Yan Zhao et al published April 2006 in Journal of Physical Chemistry A

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

scientific article

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble

Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

article published in 2007

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

scientific article published on 30 August 2018

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆

Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 in n-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Mult

article published in 2012

Blind test of density-functional-based methods on intermolecular interaction energies

scientific article published in September 2016

Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases†

Bond‐distance and bond‐angle constraints in reaction‐path dynamics calculations

article

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.

scientific article published on 11 July 2017

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

scientific article

Calcium vapor adsorption on the metal-organic framework NU-1000: structure and energetics

article

Calculated product-state distributions for the reaction H + D2 → HD + D at relative translational energies 0.55 and 1.30 eV

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

scientific article published on 31 October 2019

Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction

article

Calculation of partial widths and isotope effects for reactive resonances by a reaction‐path Hamiltonian model: Test against accurate quantal results for a twin‐saddle point system

article

Calculation of reaction rates and kinetic isotope effects for dissociative chemisorption of H2 and D2 on Ni(100), Ni(110), and Ni(111) surfaces

article

Calculation of semiconductor band gaps with the M06-L density functional

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

scientific article published in August 2013

Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

scientific article published on 02 August 2021

Calculation of thermal rate coefficients from the quantum flux autocorrelation function: Converged results and variational quantum transition state theory for O+HD↔OD+H and O+HD↔OH+D

Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

scientific article published on 5 May 2017

Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical

scientific article published in December 2005

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

article

Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions

article

Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst

article by Hsiao-Ching Yang et al published 8 August 2011 in Organometallics

Carbon tunneling from a single quantum state

scientific article

Cerium Metal–Organic Framework for Photocatalysis

scientific article published on 13 June 2018

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states

article

Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange

article

Charge Model 4 and Intramolecular Charge Polarization

article

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

article

Chemical Reactivity in the Ground and the Excited State

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances

scientific article

Chemical reaction thresholds are resonances

article by Ronald S. Friedman et al published September 1991 in Chemical Physics Letters

Chemical reactivity: Inverse solvent design

scientific article published on 22 September 2013

Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions

scientific article published on 24 June 2013

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

article

Class IV charge models: A new semiempirical approach in quantum chemistry

article

Classical S matrix: Application of the Bessel uniform approximation to a chemical reaction

Classical S matrix: Application to classically forbidden vibrational excitation for He+HBr and H+Br2

article

Classical S matrix: numerical applications to classically allowed chemical reactions

article by James W. Duff & Donald Truhlar published April 1974 in Chemical Physics

Classical generalized transition-state theory. Application to a collinear reaction with two saddle points

article published in 1981

Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories

article

Close‐coupling calculations of differential cross sections for elastic scattering and rotational excitation of hydrogen molecules by electrons at 10 and 40 eV

Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm + Aln−m ↔ Aln with n = 2−60 and m = 1−8

Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm+ Aln−m↔ Alnwithn= 2−60 andm= 1−8

Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.

scientific article published in October 2004

Collapsed close-coupling method: A systematic alternative to the multichannel optical potential for solutions of the Schrödinger equation in a truncated subspace

scientific article published in March 1985

Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory

article

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

scientific article published in February 2010

Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

scientific article published on 31 December 2012

Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

scientific article published on 22 December 2017

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase

scientific article published on 14 June 2007

Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

article

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

Combining Wave Function Methods with Density Functional Theory for Excited States

scientific article published on 25 July 2018

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].

scientific article published in January 2016

Comment on “More accurate generalized gradient approximation for solids”

scholarly article in Physical Review B, vol. 78 no. 19, November 2008

Comment on “Optical conversion of conical intersection to avoided crossing” by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry ⬇️

scientific article published on November 21, 2011

Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state

scientific article published on July 2010

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

article

Comparative assessment of density functional methods for 3d transition-metal chemistry

scientific article published in June 2006

Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all J

scientific article published in 1989

Comparison of convergence for the schwinger, optimized anomaly-free, and optimized minimum-norm variational methods for potential scattering

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

article

Comparison of local exchange potentials for electron–N2 scattering

Comparison of local‐exchange approximations for intermediate‐energy electron–molecule differential cross sections

Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state‐to‐state partial cross sections at low total angular momentum for the reaction D+H2→HD+H

scholarly article by Normand C. Blais et al published 15 July 1989 in Journal of Chemical Physics

Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D

article

Completely L2Golden Rule method for resonance energies and widths

Complex generalized minimal residual algorithm for iterative solution of quantum‐mechanical reactive scattering equations

Complex optical potential model for electron–molecule scattering, elastic scattering, and rotational excitation of H2 at 10–100 eV

article

Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms

scientific article published in July 2015

Composition of trajectory calculations, transition state theory, quantum mechanical reaction probabilities, and rate constants for the collinear reaction atomic H + Cl2→HCl + Cl

article

Compressed-State Multistate Pair-Density Functional Theory

scientific article published on 03 November 2020

Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5Potential Energy Surface

article

Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis

scientific article published on 21 December 2017

Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes

article by Bo Wang et al published 18 June 2015 in Journal of Physical Chemistry

Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential

article by Pablo Jaque et al published April 2007 in Journal of Physical Chemistry C

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

scientific article published on 31 January 2017

Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000

article

Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials

article published in 2007

Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights

article published in 2011

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

scientific article published on 20 August 2010

Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions

scientific article published on 18 February 2008

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

article by Paul Winget et al published 2000 in Physical Chemistry Chemical Physics

Computational electrochemistry: prediction of liquid-phase reduction potentials.

scientific article

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

scholarly article by Jingyun Ye et al published April 2018 in Journal of Catalysis

Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

scientific article published on 19 June 2015

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants

scientific article published on December 2011

Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

article

Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.

scientific article published on 14 June 2013

Conditions for the definition of a strictly diabatic electronic basis for molecular systems

Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6

Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections

scientific article published on 02 January 2014

Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories

article

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics

scientific article published on 28 January 2020

Consistent van der Waals radii for the whole main group

scientific article

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

scholarly article by Aleksandr V. Marenich et al published 19 November 2012 in Angewandte Chemie International Edition

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

article by Yan Zhao & Donald Truhlar published 14 May 2008 in Journal of Chemical Physics

Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

article

Continuum exchange integrals for algebraic variational calculations of electron-atom scattering using slater-type orbitals as basis functions

scholarly article by Joseph Abdallah & Donald Truhlar published May 1975 in Computer Physics Communications

Contracted basis functions for variational solutions of quantum mechanical reactive scattering problems

article published in 1990

Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations

Convenient determination of resonance states in atomic collisions

Converged calculations of rotational energy transfer in HF?HF collisions

Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules

article

Converged close coupling calculations for V-V energy transfer: 2HF(v=1)?HF(v=2)+HF(v=0)

article published in 1986

Converged quantum dynamics calculations for the F+H2 reaction on the well‐studied M5 potential‐energy surface

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Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection

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Converged three-dimensional quantum mechanical reaction probabilities and delay times for the F+H2 reaction on a potential energy surface with a realistic exit valley

Converged three‐dimensional quantum mechanical reaction probabilities for the F+H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane

article

Convergence of L2 methods for scattering problems

Convergence of variational calculations of the ground-state energy of HF dimer

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Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

Convex Arrhenius plots and their interpretation

scientific article

Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol

scientific article published on 18 November 2020

Correction to "Dual Lithiophilic Structure for Uniform Li Deposition"

scientific article published on 22 December 2020

Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions".

scientific article published on 7 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory

scientific article published on 21 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

scientific article published on 4 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-).

scientific article published on 15 December 2015

Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

scientific article published on 17 December 2015

Correlated Capped Subsystem Method for the Calculation of Substituent Effects on Bond Energies

Correlated capped subsystem calculations as a way to include electron correlation locally: a test for substituent effects on bond energies

article published in 1996

Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals

scientific article published on 20 July 2016

Correlation and solvation effects on heterocyclic equilibria in aqueous solution

scientific article published in 1993

Correlation balance in basis sets for electronic structure calculations

Coupled quasidiabatic potential energy surfaces for LiFH

Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes

article published in 2009

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

scholarly article

Criterion of minimum state density in the transition state theory of bimolecular reactions

Critical Properties of Aluminum

scholarly article by Divesh Bhatt et al published April 2006 in Journal of the American Chemical Society

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

scientific article published on February 2009

Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics

article

Current Status of Transition-State Theory

Current status of transition-state theory

article

Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations

Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix

scientific article published on 31 August 2021

Degeneracy-corrected perturbation theory for electronic structure calculations

Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion

scientific article published on 12 October 2017

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

scientific article published on 01 February 2008

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

Density Functionals for Inorganometallic and Organometallic Chemistry

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Density Functionals for Noncovalent Interaction Energies of Biological Importance

article published in 2007

Density Functionals with Broad Applicability in Chemistry

Density functional approximations for charge transfer excitations with intermediate spatial overlap

Density functional solvation model based on CM2 atomic charges

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Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Density functional study of methyl radical association kinetics.

scientific article published on 25 October 2008

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

Density functional theory for transition metals and transition metal chemistry

scientific article published on 21 October 2009

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

scientific article published on 26 November 2018

Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

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Dependence of reaction attributes, including differential cross sections and resonance features, on changes in the potential energy surface for the F+D2reaction

article

Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures

scientific article published in April 2005

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

article

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

article by Yan Zhao et al published March 2006 in Journal of Chemical Theory and Computation

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

scientific article published on 30 December 2013

Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions

Deuterium Kinetic Isotope Effects and Their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y .fwdarw. CH3X + Y- (X, Y = Cl, Br, I)

scientific article published in 1995

Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4

Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

article

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

scientific article published on 18 July 2013

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.

scientific article published on 30 January 2017

Diabatization based on the dipole and quadrupole: The DQ method

scientific article published on 01 September 2014

Differential and Integral Cross Sections for Excitation of the 2¹P State of Helium by Electron Impact

article published in 1970

Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations

scholarly article by Jack G. Lauderdale & Donald Truhlar published December 1985 in Surface Science

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

scientific article published on 18 November 2021

Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions.

scientific article published in October 2010

Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen

article

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam

Direct calculation of the equilibrium value of the energy of activation for dissociation of molecular hydrogen by argon and evidence for the important contribution of collisional dissociation from low vibrational quantum numbers and high rotational q

article

Direct calculation of the reactive transition matrix by L2 quantum mechanical variational methods with complex boundary conditions

article

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

scientific article published on 01 September 2019

Direct diabatization based on nonadiabatic couplings: the N/D method

Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes

article published in 2002

Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

article

Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals

scientific article

Dispersion-equation approach to obtaining complex optical potentials for electron scattering

Dispersion-equation approach to obtaining polarization potentials for quantum-mechanical electron-scattering calculations

Displaced-points path integral method for including quantum effects in the Monte Carlo evaluation of free energies

Dissociation potential for breaking a CH bond in methane

article published in 1985

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

scientific article

Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?

article by Michael D. Hack et al published January 2000 in Journal of Physical Chemistry A

Do classical oscillators with quantum effective potentials simulate quantal oscillators in energy transfer collisions?

Does DFT+U mimic hybrid density functionals?

article published in 2016

Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

scientific article published on 6 September 2017

Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics

Dual Lithiophilic Structure for Uniform Li Deposition

scientific article published on 7 March 2019

Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam

scientific article published on 4 December 2017

Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections

scientific article published on 18 April 2017

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity

scientific article

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

scientific article published on 01 May 1990

Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K

scientific article published in 1981

Dynamics calculations of kinetic isotope effects for the reactions of muonium atoms with F2 and Cl2

article

Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes

article

Dynamics of gas-phase reactions of muonium

article

Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations

article

Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation

article

Editorial

Effect of Charge Polarization on Inelastic Scattering: Differential and Integral Cross Sections for Excitation of the 2¹S State of Helium by Electron Impact

Effect of bending potential on calculated product‐state distributions for the reaction H+D2 → HD+D

Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions

article by James W. Duff et al published 15 March 1975 in Journal of Chemical Physics

Effect of energy dependence of the density of states on pressure-dependent rate constants

scientific article published on 01 December 2018

Effect of hydration and dimerization of the formamidine rearrangement

scientific article published in 1991

Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl

scientific article published in 1990

Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H

Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces

article by Steven E. Wonchoba & Donald Truhlar published 15 December 1993 in Journal of Chemical Physics

Effective Electrochemical Charge Storage in the High-Lithium Compound Li8ZrO6

scientific article published on 22 January 2019

Effective potential approach to electron-molecule scattering theory

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

Effects of O18 isotopic substitution on the rotational spectra and potential splitting in the OH–OH2 complex: Improved measurements for O16H–O16H2 and O18H–O18H2, new measurements for the mixed isotopic forms, and ab initio calculations of the

Effects of the Pauli principle on electron scattering by open‐shell targets

article published in 1976

Efficient Approach to Reactive Molecular Dynamics with Accurate Forces

article

Efficient Diffuse Basis Sets for Density Functional Theory

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians

article by Hai Lin et al published May 2004 in Journal of Physical Chemistry A

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

scientific article published in January 2017

Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

scientific article published in January 2009

Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

scientific article published in January 2013

Eigenmode analysis of vibrational and rotational energy relaxation in nonlinear systems

article

Electron Scattering by Molecules with and without Vibrational Excitation. IV. Elastic Scattering and Excitation of the First Vibrational Level for N2 and CO at 20 eV

article

Electron Scattering by Molecules with and without Vibrational Excitation. V. Elastic Scattering and Nonresonant Vibrational Excitation of N2 at 30–83 eV

article

Electron Scattering with and without Vibrational Excitation. VIII. Comment on a Theory of Small-Energy-Transfer Collisions Dominated by Long-Range Forces

article

Electron scattering by CO2: Elastic scattering, rotational excitation, and excitation of the asymmetric stretch at 10 eV impact energy

Electron scattering by N2 at 5 and 10 eV: Rotational–vibrational close‐coupling calculations and crossed beam studies of vibrational excitation

article

Electron scattering by methane: Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials

article

Electron scattering by nitrogen molecules: Theory and application to elastic scattering and rotational excitation at 30–75 eV

article published in 1976

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling

article

Electronic decoherence time for non-Born-Oppenheimer trajectories

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

Electronically nonadiabatic trajectories: Continuous surface switching II

article by Michael D. Hack & Donald Truhlar published 15 February 2001 in Journal of Chemical Physics

Electron–molecule scattering at intermediate energy. Centrifugal-dominant channel decoupling and the INDOX polarized SCF model applied to N2 at 50 eV

article

Electrostatic component of solvation: Comparison of SCRF continuum models

article

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges

article by Hannah R. Leverentz et al published 9 June 2009 in Journal of Chemical Theory and Computation

Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters

article by Erin E. Dahlke & Donald Truhlar published July 2007 in Journal of Chemical Theory and Computation

Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters

article by Erin E. Dahlke & Donald Truhlar published January 2007 in Journal of Chemical Theory and Computation

Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems

scientific article

Electrostatically Embedded Many-Body Expansion for Simulations

article by Erin E. Dahlke & Donald Truhlar published January 2008 in Journal of Chemical Theory and Computation

Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides

scientific article published on 26 February 2013

Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method.

scientific article

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

scientific article published on 16 March 2012

Embedded diatomics-in-molecules: a method to include delocalized electronic interactions in the treatment of covalent chemical reactions at metal surfaces

article published in 1989

Embedded‐cluster model for the effect of phonons on hydrogen surface diffusion on copper

article

Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine

Energetics of van der Waals adsorption on the metal-organic framework NU-1000 with Zr6-oxo, hydroxo, and aqua nodes

scientific article published on 24 November 2017

Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models

article

Energy transfer through exciplex funnel states

article by Steven L. Mielke et al published July 1993 in Journal of the American Chemical Society

Energy-dependent polarization potential, dispersion-relation absorption potential, and matrix effective potential for electron-neon scattering at 10 — 100 eV

scholarly article by Devarajan Thirumalai & Donald Truhlar published 1 August 1982 in Physical Review A

Energy‐adapted basis sets for quantal scattering calculations

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks

Enhancement of the Reaction Cross Section of He+H2+→HeH++H by Vibrational Excitation of H2+According to the Statistical Phase‐Space Theory

article