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Multireference Approaches for Excited States of Molecules
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A massively parallel multireference configuration interaction program: The parallel COLUMBUS program
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The parallel implementation of configuration-selecting multireference configuration interaction method
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Optimization of conical intersections using the semiempirical MNDOC-CI method with analytic gradients
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Solvent effects on electronic spectra studied by multiconfigurational perturbation theory
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Theoretical study of the ???* excited states of linear polyenes: The energy gap between 11Bu+ and 21Ag? states and their character
inferredcites →https://doi.org/10.1002/1097-461x(2000)79:6<331::aid-qua1>3.0.co;2-yopenalex-snapshot
Full-CI quantum chemistry using the density matrix renormalization group
inferredcites →https://doi.org/10.1002/9780470125823.ch2openalex-snapshot
Applications of Post‐Hartree—Fock Methods: A Tutorial
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The Multiconfiguration Self‐Consistent Field Method
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The Complete Active Space Self‐Consistent Field Method and its Applications in Electronic Structure Calculations
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Numerical Challenges in a Cholesky‐Decomposed Local Correlation Quantum Chemistry Framework
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CASPT2/CASSCF Applications
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Zur Quantentheorie der Molekeln
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The Larger Acenes: Versatile Organic Semiconductors
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Light Harvesting by a Periodic Mesoporous Organosilica Chromophore
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A Highly Sensitive, Excimer‐Controlled Molecular Beacon
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Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands
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Designing Excited States: Theory‐Guided Access to Efficient Photosensitizers for Photodynamic Action
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The Multiradical Character of One‐ and Two‐Dimensional Graphene Nanoribbons
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Unusual Inorganic Biradicals: A Theoretical Analysis
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Wavepacket Splitting and Two‐Pathway Deactivation in the Photoexcited Visual Pigment Isorhodopsin
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Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA
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A Practicable Real‐Space Measure and Visualization of Static Electron‐Correlation Effects
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A Stable π‐Conjugated Singlet Biradical
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Ein Konzentrationsumschlag der Fluoreszenz des Pyrens
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A Three‐State Model for the Photophysics of Adenine
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Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6–4 Thymine–Thymine Photodimerization in a DNA Duplex
inferredcites →https://doi.org/10.1002/cphc.200600199openalex-snapshot
Excited‐State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study
inferredcites →https://doi.org/10.1002/cphc.200800649openalex-snapshot
Excited‐State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways
inferredcites →https://doi.org/10.1002/cphc.200900030openalex-snapshot
Photoinduced Nonadiabatic Dynamics of 9H‐Guanine
inferredcites →https://doi.org/10.1002/cphc.200900244openalex-snapshot
Reinterpretation of the UV Spectrum of Cytosine: Only Two Electronic Transitions?
inferredcites →https://doi.org/10.1002/cphc.201000557openalex-snapshot
A Time‐Dependent Picture of the Ultrafast Deactivation of keto ‐Cytosine Including Three‐State Conical Intersections
inferredcites →https://doi.org/10.1002/cphc.201001054openalex-snapshot
QM/MM Nonadiabatic Decay Dynamics of 9H‐Adenine in Aqueous Solution
inferredcites →https://doi.org/10.1002/cphc.201300370openalex-snapshot
Singlet and Triplet Excited‐State Dynamics Study of the Keto and Enol Tautomers of Cytosine
inferredcites →https://doi.org/10.1002/cphc.201402304openalex-snapshot
The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model
inferredcites →https://doi.org/10.1002/cphc.201601072openalex-snapshot
Multiconfigurational Effects in Theoretical Resonance Raman Spectra
inferredcites →https://doi.org/10.1002/ijch.201300009openalex-snapshot
On the Origin of the Canonical Nucleobases: An Assessment of Selection Pressures across Chemical and Early Biological Evolution
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Quasi‐degenerate perturbation theory with general multiconfiguration self‐consistent field reference functions
inferredcites →https://doi.org/10.1002/jcc.10098openalex-snapshot
Intruder state avoidance multireference Møller–Plesset perturbation theory
inferredcites →https://doi.org/10.1002/jcc.10210openalex-snapshot
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach
inferredcites →https://doi.org/10.1002/jcc.21155openalex-snapshot
On the nature of the π → π* ionic excited states: The V state of ethene as a prototype
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New implementations of MRCI in semiempirical frameworks
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A new size extensive multireference perturbation theory
inferredcites →https://doi.org/10.1002/jcc.23975openalex-snapshot
Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
inferredcites →https://doi.org/10.1002/jcc.24221openalex-snapshot
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
inferredcites →https://doi.org/10.1002/jcc.24765openalex-snapshot
Ab initio potential energy surface and vibration‐rotation energy levels of sulfur dioxide
inferredcites →https://doi.org/10.1002/pssb.2221240140openalex-snapshot
Exact Density Functionals for Ground‐State Energies II. Details and Remarks
inferredcites →https://doi.org/10.1002/qua.1320openalex-snapshot
Theoretical studies on the spectroscopy of the 7‐azaindole monomer and dimer
inferredcites →https://doi.org/10.1002/qua.1526openalex-snapshot
Symmetry and degeneracy in density functional theory
inferredcites →https://doi.org/10.1002/qua.21151openalex-snapshot
CASSCF version of density functional theory
inferredcites →https://doi.org/10.1002/qua.21822openalex-snapshot
Connection between a few Jeziorski‐Monkhorst ansatz‐based methods
inferredcites →https://doi.org/10.1002/qua.22099openalex-snapshot
Accelerating convergence in iterative solution for large‐scale complete active space self‐consistent‐field calculations
inferredcites →https://doi.org/10.1002/qua.23068openalex-snapshot
How to select active space for multiconfigurational quantum chemistry?
inferredcites →https://doi.org/10.1002/qua.24808openalex-snapshot
Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications
inferredcites →https://doi.org/10.1002/qua.24869openalex-snapshot
Theoretical investigations of the perylene electronic structure: Monomer, dimers, and excimers
inferredcites →https://doi.org/10.1002/qua.24898openalex-snapshot
Tensor product methods and entanglement optimization forab initioquantum chemistry
inferredcites →https://doi.org/10.1002/qua.24899openalex-snapshot
Structural parameters of the ground states of the quasi‐stable diatomic anions CO−, BF−, and BCl− as obtained by conventional Ab Initio methods
inferredcites →https://doi.org/10.1002/qua.25292openalex-snapshot
Anharmonic interstellar PAH molecules
inferredcites →https://doi.org/10.1002/qua.560080106openalex-snapshot
Configuration interaction calculations on the nitrogen molecule
inferredcites →https://doi.org/10.1002/qua.560100802openalex-snapshot
Theoretical models incorporating electron correlation
inferredcites →https://doi.org/10.1002/qua.560120850openalex-snapshot
Calculation of properties with the coupled-cluster method
inferredcites →https://doi.org/10.1002/qua.560180510openalex-snapshot
Direct configuration interaction with a reference state composed of many reference configurations
inferredcites →https://doi.org/10.1002/qua.560190203openalex-snapshot
The coupled‐cluster method with a multiconfiguration reference state
inferredcites →https://doi.org/10.1002/qua.560260826openalex-snapshot
A linear response, coupled-cluster theory for excitation energy
inferredcites →https://doi.org/10.1002/qua.560310105openalex-snapshot
Geometrical energy derivative evaluation with MRCI wave functions
inferredcites →https://doi.org/10.1002/qua.560350617openalex-snapshot
A theoretical study of the diffuseness of the V(1B1u) state of planar ethylene
inferredcites →https://doi.org/10.1002/qua.560360824openalex-snapshot
A diagnostic for determining the quality of single-reference electron correlation methods
inferredcites →https://doi.org/10.1002/qua.560440847openalex-snapshot
Multireference M�ller-Plesset perturbation treatment of potential energy curve of N2
inferredcites →https://doi.org/10.1002/wcms.1120openalex-snapshot
State‐specific multireference coupled‐cluster theory
inferredcites →https://doi.org/10.1002/wcms.1161openalex-snapshot
Semiempirical quantum–chemical methods
inferredcites →https://doi.org/10.1002/wcms.1209openalex-snapshot
Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules
inferredcites →https://doi.org/10.1002/wcms.1290openalex-snapshot
Challenges in large scale quantum mechanical calculations
inferredcites →https://doi.org/10.1002/wcms.25openalex-snapshot
Columbus—a program system for advanced multireference theory calculations
inferredcites →https://doi.org/10.1002/wcms.76openalex-snapshot
Coupled‐cluster theory and its equation‐of‐motion extensions
inferredcites →https://doi.org/10.1002/wcms.82openalex-snapshot
Molpro: a general‐purpose quantum chemistry program package
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Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry
inferredcites →https://doi.org/10.1007/128_2013_501openalex-snapshot
Excitation of Nucleobases from a Computational Perspective I: Reaction Paths
inferredcites →https://doi.org/10.1007/128_2013_517openalex-snapshot
Electronic Excitation Processes in Single-Strand and Double-Strand DNA: A Computational Approach
inferredcites →https://doi.org/10.1007/128_2013_524openalex-snapshot
Excited States Behavior of Nucleobases in Solution: Insights from Computational Studies
inferredcites →https://doi.org/10.1007/128_2013_525openalex-snapshot
Photoinduced Charge-Separation in DNA
inferredcites →https://doi.org/10.1007/128_2014_549openalex-snapshot
Excitation of Nucleobases from a Computational Perspective II: Dynamics
inferredcites →https://doi.org/10.1007/128_2014_553openalex-snapshot
Solar UV Radiation-Induced DNA Bipyrimidine Photoproducts: Formation and Mechanistic Insights
inferredcites →https://doi.org/10.1007/128_2014_569openalex-snapshot
Photoinduced Processes in Nucleic Acids
inferredcites →https://doi.org/10.1007/128_2014_605openalex-snapshot
Surface Hopping Dynamics with DFT Excited States
inferredcites →https://doi.org/10.1007/128_2015_631openalex-snapshot
Description of Conical Intersections with Density Functional Methods
inferredcites →https://doi.org/10.1007/978-1-4020-8184-2_10openalex-snapshot
Ultrafast Radiationless Decay in Nucleic Acids: Insights From Nonadiabatic Ab Initio Molecular Dynamics
inferredcites →https://doi.org/10.1007/978-1-4757-0887-5_11openalex-snapshot
Configuration Expansion by Means of Pseudonatural Orbitals
inferredcites →https://doi.org/10.1007/978-1-4757-0887-5_6openalex-snapshot
The Method of Configuration Interaction
inferredcites →https://doi.org/10.1007/978-1-4757-0887-5_7openalex-snapshot
The Direct Configuration Interaction Method from Molecular Integrals
inferredcites →https://doi.org/10.1007/978-3-540-74686-7_24openalex-snapshot
Applications of Quantum Information in the Density-Matrix Renormalization Group
inferredcites →https://doi.org/10.1007/978-3-642-93163-5_2openalex-snapshot
The Graphical Unitary Group Approach and Its Application to Direct Configuration Interaction Calculations
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AB Initio Calculations Close to the Full CI Level of Accuracy and their Use for the Interpretation of Molecular Spectra
inferredcites →https://doi.org/10.1007/978-94-010-2156-2_2openalex-snapshot
Configuration Interaction Description of Electron Correlation
inferredcites →https://doi.org/10.1007/bf00549017openalex-snapshot
Distribution of odd electrons in ground-state molecules
inferredcites →https://doi.org/10.1007/bf01113244openalex-snapshot
Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation
inferredcites →https://doi.org/10.1007/bf01113541openalex-snapshot
Accurate electrical and spectroscopic properties ofX 1?+ BeO from coupled-cluster methods
inferredcites →https://doi.org/10.1007/bf01117405openalex-snapshot
Internally contracted multiconfiguration-reference configuration interaction calculations for excited states
inferredcites →https://doi.org/10.1007/bf01134863openalex-snapshot
Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results
inferredcites →https://doi.org/10.1007/bf01192235openalex-snapshot
Critically heterosymmetric biradicaloid geometries of of protonated Schiff bases
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Quanstentheoretische Beitr�ge zum Benzolproblem
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Individualized configuration selection in CI calculations with subsequent energy extrapolation
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An application of second-order n-electron valence state perturbation theory to the calculation of excited states
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A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1 1 B u (V) state revisited
inferredcites →https://doi.org/10.1007/s00214-004-0568-1openalex-snapshot
Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
inferredcites →https://doi.org/10.1007/s00214-006-0207-0openalex-snapshot
New perspectives in multireference perturbation theory: the n-electron valence state approach
inferredcites →https://doi.org/10.1007/s00214-007-0331-5openalex-snapshot
Comparison of algorithms for conical intersection optimisation using semiempirical methods
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The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations
inferredcites →https://doi.org/10.1007/s00214-009-0546-8openalex-snapshot
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
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All electron ab initio calculations on the ScTi molecule: a really hard nut to crack
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Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
inferredcites →https://doi.org/10.1007/s00214-013-1436-7openalex-snapshot
Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±
inferredcites →https://doi.org/10.1007/s00214-013-1441-xopenalex-snapshot
The V state of ethylene: valence bond theory takes up the challenge
inferredcites →https://doi.org/10.1007/s00214-014-1511-8openalex-snapshot
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
inferredcites →https://doi.org/10.1007/s00214-014-1526-1openalex-snapshot
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
inferredcites →https://doi.org/10.1007/s002140000210openalex-snapshot
A systematic theoretical investigation of the valence excited states of the diatomic molecules B 2 , C 2 , N 2 and O 2
inferredcites →https://doi.org/10.1007/s002140050343openalex-snapshot
One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH 2 and C 2
inferredcites →https://doi.org/10.1007/s002149900083openalex-snapshot
Orthogonalization corrections for semiempirical methods
inferredcites →https://doi.org/10.1007/s00775-011-0763-1openalex-snapshot
Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations
inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1007/s00894-012-1667-xopenalex-snapshot
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
inferredcites →https://doi.org/10.1007/s00894-014-2503-2openalex-snapshot
Benchmarking coupled cluster methods on singlet excited states of nucleobases
inferredcites →https://doi.org/10.1007/s00894-017-3226-yopenalex-snapshot
Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
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AB initio study of the spatial extension of the ethylene v state
inferredcites →https://doi.org/10.1016/0009-2614(83)80703-9openalex-snapshot
Localizability of dynamic electron correlation
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Two-photon absorption study of 1,3,5-hexatriene by cars and CSRS
inferredcites →https://doi.org/10.1016/0009-2614(87)87107-5openalex-snapshot
Towards a full CCSDT model for electron correlation. CCSDT-n models
inferredcites →https://doi.org/10.1016/0009-2614(88)87388-3openalex-snapshot
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)
inferredcites →https://doi.org/10.1016/0009-2614(88)87412-8openalex-snapshot
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
inferredcites →https://doi.org/10.1016/0009-2614(90)85633-nopenalex-snapshot
Passing the one-billion limit in full configuration-interaction (FCI) calculations
inferredcites →https://doi.org/10.1016/0009-2614(92)85354-dopenalex-snapshot
Multireference Møller—Plesset method
inferredcites →https://doi.org/10.1016/0009-2614(92)85710-ropenalex-snapshot
Multireference Møller—Plesset perturbation theory for high-spin open-shell systems
inferredcites →https://doi.org/10.1016/0009-2614(93)85670-jopenalex-snapshot
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
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MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning
inferredcites →https://doi.org/10.1016/0009-2614(93)89023-bopenalex-snapshot
The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states
inferredcites →https://doi.org/10.1016/0009-2614(94)00070-0openalex-snapshot
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
inferredcites →https://doi.org/10.1016/0009-2614(94)01434-wopenalex-snapshot
Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies
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A theoretical study of the structure and energetics of stacked dimers of polycyclic aromatic hydrocarbons. Application of INDO 1/S method to singlet excimers of naphthalene and phenanthrene
inferredcites →https://doi.org/10.1016/0009-2614(95)00718-jopenalex-snapshot
‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene
inferredcites →https://doi.org/10.1016/0009-2614(95)00841-qopenalex-snapshot
The second-order approximate coupled cluster singles and doubles model CC2
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Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
inferredcites →https://doi.org/10.1016/0009-2614(95)01329-6openalex-snapshot
Simplified methods for equation-of-motion coupled-cluster excited state calculations
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Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T) methods
inferredcites →https://doi.org/10.1016/0021-9991(75)90065-0openalex-snapshot
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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Pseudorotational interconversion of the 2A1 and 2B2 states of HCOO
inferredcites →https://doi.org/10.1016/0022-5193(73)90216-6openalex-snapshot
Ultraviolet selection pressure on the earliest organisms
inferredcites →https://doi.org/10.1016/0167-7977(85)90001-2openalex-snapshot
Symmetric group approach to configuration interaction methods
inferredcites →https://doi.org/10.1016/0301-0104(80)80045-0openalex-snapshot
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
inferredcites →https://doi.org/10.1016/0301-0104(95)00146-fopenalex-snapshot
CASSCF, CASPT2, and MRCI investigations of formyloxyl radical (HCOO.)
inferredcites →https://doi.org/10.1016/1010-6030(94)01051-xopenalex-snapshot
Photophysics and photochemistry of tetraanthraporphyrazines; attempts to obtain a new generation of photosensitizers
inferredcites →https://doi.org/10.1016/b978-0-12-227206-6.50006-5openalex-snapshot
Linear Polyene Electronic Structure and Potential Surfaces
inferredcites →https://doi.org/10.1016/j.bpj.2008.09.049openalex-snapshot
Photochemical Reaction Dynamics of the Primary Event of Vision Studied by Means of a Hybrid Molecular Simulation
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Novel uses of fluorescent proteins
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Relationship between structure and optical properties in green fluorescent proteins: a quantum mechanical study of the chromophore environment
inferredcites →https://doi.org/10.1016/j.chemphys.2005.01.005openalex-snapshot
Photostability of 9H-adenine: mechanisms of the radiationless deactivation of the lowest excited singlet states
inferredcites →https://doi.org/10.1016/j.chemphys.2005.10.018openalex-snapshot
Measuring orbital interaction using quantum information theory
inferredcites →https://doi.org/10.1016/j.chemphys.2006.07.020openalex-snapshot
How much double excitation character do the lowest excited states of linear polyenes have?
inferredcites →https://doi.org/10.1016/j.chemphys.2007.08.005openalex-snapshot
Time-dependent density functional study of excimers and exciplexes of organic molecules
inferredcites →https://doi.org/10.1016/j.chemphys.2007.08.015openalex-snapshot
The photophysics of 7H-adenine: A quantum chemical investigation including spin–orbit effects
inferredcites →https://doi.org/10.1016/j.chemphys.2008.01.018openalex-snapshot
A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method
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Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges
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Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00931openalex-snapshot
Uncertainty Quantification for In Silico Chemistry
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00135openalex-snapshot
Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00316openalex-snapshot
UV Photoinduced Dynamics of Conformer-Resolved Aromatic Peptides
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00496openalex-snapshot
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01302openalex-snapshot
Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b02458openalex-snapshot
Pushing 3c–4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01028openalex-snapshot
Dipole Moment Variation Clears Up Electronic Excitations in the π‑Stacked Complexes of Fluorescent Protein Chromophores
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00981openalex-snapshot
Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00332openalex-snapshot
Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00488openalex-snapshot
Global Elucidation of Self-Consistent Field Solution Space Using Basin Hopping
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00598openalex-snapshot
Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00809openalex-snapshot
DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01083openalex-snapshot
Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01187openalex-snapshot
Further Development of iCIPT2 for Strongly Correlated Electrons
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01258openalex-snapshot
Quantum Embedding Theory for Strongly Correlated States in Materials
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01292openalex-snapshot
Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00037openalex-snapshot
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00208openalex-snapshot
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00769openalex-snapshot
Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01150openalex-snapshot
Analytical Gradient Theory for Spin-Free State-Averaged Second-Order Driven Similarity Renormalization Group Perturbation Theory (SA-DSRG-MRPT2) and Its Applications for Conical Intersection Optimizations
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00221openalex-snapshot
Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00368openalex-snapshot
Regularized CASPT2: an Intruder-State-Free Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00630openalex-snapshot
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00804openalex-snapshot
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00820openalex-snapshot
Block Effective Hamiltonian Theory and Its Application
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00908openalex-snapshot
Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00938openalex-snapshot
Nonadiabatic Dynamics of Hydrogen Tunneling with Nuclear-Electronic Orbital Multistate Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00966openalex-snapshot
Assessment of State-Averaged Driven Similarity Renormalization Group on Vertical Excitation Energies: Optimal Flow Parameters and Applications to Nucleobases
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00057openalex-snapshot
State-Specific Configuration Interaction for Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00194openalex-snapshot
Excited-State-Specific Pseudoprojected Coupled-Cluster Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00207openalex-snapshot
Linearized Pair-Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00296openalex-snapshot
Stochastic Real-Time Second-Order Green’s Function Theory for Neutral Excitations in Molecules and Nanostructures
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00419openalex-snapshot
A Perspective on Sustainable Computational Chemistry Software Development and Integration
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00741openalex-snapshot
An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00792openalex-snapshot
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00805openalex-snapshot
LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00808openalex-snapshot
Approximate Excited-State Geometry Optimization with the State-Averaged Adaptive Sampling Configuration Interaction Algorithm with Large Active Spaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00863openalex-snapshot
Linearized Pair-Density Functional Theory for Vertical Excitation Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01001openalex-snapshot
Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01194openalex-snapshot
Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01285openalex-snapshot
Aufbau Suppressed Coupled Cluster Theory for Electronically Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00027openalex-snapshot
Understanding the Photoprocesses in Biological Systems: Need for Accurate Multireference Treatment
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00030openalex-snapshot
Many-Body Excited States with a Contracted Quantum Eigensolver
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00034openalex-snapshot
State-Specific Coupled-Cluster Methods for Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00103openalex-snapshot
Multireference Correlated Oscillator Strengths from Adiabatic Connection Approaches Based on Extended Random Phase Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00157openalex-snapshot
Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00172openalex-snapshot
Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00678openalex-snapshot
An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00679openalex-snapshot
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00752openalex-snapshot
Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00915openalex-snapshot
Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00959openalex-snapshot
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01125openalex-snapshot
Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01185openalex-snapshot
Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization Group
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00021openalex-snapshot
Analytical SA-HCISCF Nuclear Gradients from Spin-Adapted Heat-Bath Configuration Interaction
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00029openalex-snapshot
Quantum Chemistry Density Matrix Renormalization Group in the Discrete Variable Representation
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00042openalex-snapshot
Nuclear−Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00172openalex-snapshot
Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00190openalex-snapshot
Second-Order Complete Active Space Perturbation Theory (CASPT2) and N-Electron Valence State Perturbation Theory (NEVPT2) Based on Adaptive Sampling Configuration Interaction Self-Consistent Field (ASCI-SCF)
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00405openalex-snapshot
Analytical Gradient Theory for Density-Fitted Exact Two-Component Hartree–Fock, State-Specific Complete Active Space Self-Consistent Field, and Second-Order Møller–Plesset Perturbation Theories
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00519openalex-snapshot
A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00559openalex-snapshot
Advances in Quantum Defect Embedding Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00582openalex-snapshot
Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00992openalex-snapshot
Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01002openalex-snapshot
Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01029openalex-snapshot
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01147openalex-snapshot
Knowles Partitioning from a Stationary Condition: Single- and Multireference Case
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01321openalex-snapshot
MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01336openalex-snapshot
Density Matrix Embedding Theory-Based Multiconfigurational Quantum Chemistry Approach to Lanthanide Single-Ion Magnets
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01529openalex-snapshot
Surface Hopping with Fully Correlated Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01543openalex-snapshot
Approximate Spin–Orbit Eigenstates with Static and Dynamical Correlations: X2CSO-DSRG-MRPT2 Prescription
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01575openalex-snapshot
Orbital-Based Correlated Electron–Nuclear Dynamics for Extended Systems with Exact Factorization
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01759openalex-snapshot
Multireference Dynamic Correlation Energy from the Combined Particle–Hole and Particle–Particle Adiabatic Connection with Random Phase Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01866openalex-snapshot
Predicting Molecular Laser Properties from First-Principles Using Machine Learning-Based Nuclear Ensemble Approach Spectra
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01890openalex-snapshot
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01958openalex-snapshot
UGA-SSMRPT2 - A Multireference Perturbation Theory Predicting Accurate Electronic Excitation Energies in Diverse Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02010openalex-snapshot
Generalized Eigenvalue Problem in Subspace-Based Excited-State Methods for Quantum Computers
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02145openalex-snapshot
Decomposition of Molecular Charge and Spin Transfer Global Indexes into Atomic Group Contributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00075openalex-snapshot
Low-Lying Excited States of Linear All- Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00203openalex-snapshot
Mixed-Precision Ab Initio Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00312openalex-snapshot
Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules
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