Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
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journal
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January 2008 |
A linear response, coupled-cluster theory for excitation energy
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journal
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March 1984 |
Event-Based Relaxation of Continuous Disordered Systems
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November 1996 |
The implementation of a self-consistent constricted variational density functional theory for the description of excited states
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March 2012 |
Efficient Sampling of Saddle Points with the Minimum-Mode Following Method
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January 2011 |
Local density-functional theory of frequency-dependent linear response
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December 1985 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
On some approximations in applications of X α theory
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October 1979 |
An extension of the coupled cluster formalism to excited states (I)
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January 1981 |
Extrema of the density functional for the energy: Excited states from the ground-state theory
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May 1985 |
A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states
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November 2013 |
On finding transition states
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September 1981 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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August 1980 |
The energy density functional formalism for excited states
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December 1979 |
The formulation of a self-consistent constricted variational density functional theory for the description of excited states
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November 2011 |
Self-consistent-field calculations of core excited states
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March 2009 |
Rayleigh-Ritz variational principle for ensembles of fractionally occupied states
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journal
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April 1988 |
Applications of Time-Dependent and Time-Independent Density Functional Theory to Rydberg Transitions
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October 2014 |
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
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October 1999 |
Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
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April 1977 |
Unified Approach for Molecular Dynamics and Density-Functional Theory
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November 1985 |
Defect migration in crystalline silicon
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February 1999 |
The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals
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June 2011 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Minimization of polypeptide energy
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June 1971 |
Orthogonality Constrained Density Functional Theory for Electronic Excited States
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May 2013 |
Time-independent (static) density-functional theories for pure excited states: Extensions and unification
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journal
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July 2009 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
Core-ionized and core-excited states of macromolecules
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January 2007 |
Variational Density-Functional Theory for an Individual Excited State
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November 1999 |
Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states
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journal
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September 2002 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Ab initio Hartree-Fock instabilities in closed-shell molecular systems
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May 1978 |
On the calculation of multiplet energies by the hartree-fock-slater method
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January 1977 |
Generalized Kohn-Sham theory for electronic excitations in realistic systems
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March 1986 |
Comparison of methods for finding saddle points without knowledge of the final states
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November 2004 |
Perspective: Fifty years of density-functional theory in chemical physics
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journal
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May 2014 |
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
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February 2011 |
Rydberg energies using excited state density functional theory
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September 2008 |
Density-Functional Theory for Time-Dependent Systems
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March 1984 |
Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes
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November 1967 |
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
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December 1989 |
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
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January 1997 |
Molecular Dynamics and ab initio Total Energy Calculations
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June 1986 |
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
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April 2009 |
Stability analysis for solutions of the closed shell Kohn–Sham equation
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June 1996 |
Communication: Hartree-Fock description of excited states of H 2
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September 2014 |
Atomistic simulations of rare events using gentlest ascent dynamics
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March 2012 |
The gentlest ascent dynamics
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May 2011 |
Present and future trends in quantum chemical calculations
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December 1988 |
Time-independent density-functional theory for excited states of Coulomb systems
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April 2012 |
Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics
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November 2008 |
Integral approximations for LCAO-SCF calculations
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October 1993 |
Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
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March 1978 |