Multistate Energy Decomposition Analysis of Molecular Excited States

[1]  Jiali Gao,et al.  Excimer Energies. , 2023, The journal of physical chemistry letters.

[2]  Yangyi Lu,et al.  Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States. , 2023, Journal of chemical theory and computation.

[3]  M. Head‐Gordon,et al.  Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment. , 2022, Journal of chemical theory and computation.

[4]  Yangyi Lu,et al.  Fundamental Variable and Density Representation in Multistate DFT for Excited States. , 2022, Journal of chemical theory and computation.

[5]  Yangyi Lu,et al.  Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory. , 2022, Journal of chemical theory and computation.

[6]  Jiali Gao,et al.  Multistate Density Functional Theory of Excited States. , 2022, The journal of physical chemistry letters.

[7]  E. Lindahl,et al.  A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules. , 2022, The Journal of chemical physics.

[8]  Jiali Gao,et al.  Dynamics and mechanism of dimer dissociation of photoreceptor UVR8 , 2022, Nature Communications.

[9]  Jiali Gao,et al.  Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states , 2021, npj Computational Materials.

[10]  Jiali Gao,et al.  Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes. , 2021, Inorganic chemistry.

[11]  Wenjian Liu,et al.  Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. , 2021, The journal of physical chemistry letters.

[12]  Daniel S. Levine,et al.  From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. , 2021, Annual review of physical chemistry.

[13]  Qiang Shi,et al.  Block-Localized Excitation for Excimer Complex and Diabatic Coupling. , 2020, Journal of chemical theory and computation.

[14]  Torin F. Stetina,et al.  Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. , 2020, Journal of chemical theory and computation.

[15]  D. Jacquemin,et al.  Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments. , 2020, Journal of chemical theory and computation.

[16]  Jiali Gao,et al.  A leap in quantum efficiency through light harvesting in photoreceptor UVR8 , 2020, Nature Communications.

[17]  A. Krylov.  From orbitals to observables and back. , 2020, The Journal of chemical physics.

[18]  Hao Li,et al.  Dynamical and allosteric regulation of photoprotection in light harvesting complex II , 2020, Science China Chemistry.

[19]  Wei Wu,et al.  Generalized Kohn‐Sham energy decomposition analysis and its applications , 2020 .

[20]  F. Plasser.  TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations. , 2019, The Journal of chemical physics.

[21]  J. Reimers,et al.  Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation , 2019 .

[22]  Fengzhou Fang,et al.  Periodic energy decomposition analysis for electronic transport studies as a tool for atomic scale device manufacturing , 2019, International Journal of Extreme Manufacturing.

[23]  Farnaz Heidar-Zadeh,et al.  Nine questions on energy decomposition analysis , 2019, J. Comput. Chem..

[24]  F. Neese,et al.  Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework , 2019, Journal of chemical theory and computation.

[25]  Jiali Gao,et al.  Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition. , 2018, The journal of physical chemistry letters.

[26]  M. Head‐Gordon,et al.  Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations. , 2018, Journal of chemical theory and computation.

[27]  R. Bartlett,et al.  Non-empirical exchange-correlation parameterizations based on exact conditions from correlated orbital theory. , 2018, The Journal of chemical physics.

[28]  M. Head‐Gordon,et al.  Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. , 2018, The Journal of chemical physics.

[29]  Wenjian Liu,et al.  Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory. , 2017, The journal of physical chemistry letters.

[30]  D. Truhlar,et al.  Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. , 2017, Journal of chemical theory and computation.

[31]  Benedetta Mennucci,et al.  Quantum Chemical Studies of Light Harvesting. , 2017, Chemical reviews.

[32]  Jiali Gao,et al.  Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. , 2016, The journal of physical chemistry letters.

[33]  Daniel S. Levine,et al.  Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds. , 2016, Journal of chemical theory and computation.

[34]  Frank Neese,et al.  Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. , 2016, Journal of chemical theory and computation.

[35]  M. Head‐Gordon,et al.  Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters. , 2015, Journal of chemical theory and computation.

[36]  S. Matsika,et al.  Role of excitonic coupling and charge-transfer states in the absorption and CD spectra of adenine-based oligonucleotides investigated through QM/MM simulations. , 2014, The journal of physical chemistry. A.

[37]  R. Hoffmann,et al.  The low-lying electronic states of pentacene and their roles in singlet fission. , 2014, Journal of the American Chemical Society.

[38]  A. Misquitta,et al.  Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory. , 2013, Journal of chemical theory and computation.

[39]  F. Plasser,et al.  Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution , 2013, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

[40]  Timothy C. Berkelbach,et al.  The quantum coherent mechanism for singlet fission: experiment and theory. , 2013, Accounts of chemical research.

[41]  M. Wasielewski,et al.  Decoherence and quantum interference in a four-site model system: mechanisms and turnovers. , 2013, The journal of physical chemistry. B.

[42]  Hans Lischka,et al.  Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations. , 2012, Journal of chemical theory and computation.

[43]  Jiali Gao,et al.  Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. , 2011, Physical chemistry chemical physics : PCCP.

[44]  Y. Mo.  Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect. , 2010, Nature chemistry.

[45]  Rafał Kurczab,et al.  Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme. , 2010, The journal of physical chemistry. A.

[46]  Paul W Ayers,et al.  Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. , 2009, The Journal of chemical physics.

[47]  Darryl L. Smith,et al.  Photoexcited carrier relaxation dynamics in pentacene probed by ultrafast optical spectroscopy: Influence of morphology on relaxation processes , 2009 .

[48]  Lingchun Song,et al.  Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. , 2009, Journal of chemical theory and computation.

[49]  Hui Li,et al.  Energy decomposition analysis of covalent bonds and intermolecular interactions. , 2009, The Journal of chemical physics.

[50]  D. Cremer,et al.  The self-interaction error and the description of non-dynamic electron correlation in density functional theory , 2009 .

[51]  Artur Michalak,et al.  A Combined Charge and Energy Decomposition Scheme for Bond Analysis. , 2009, Journal of chemical theory and computation.

[52]  R. Baer,et al.  Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory. , 2009, Journal of the American Chemical Society.

[53]  Lingchun Song,et al.  On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory. , 2008, The journal of physical chemistry. A.

[54]  Jean-Philip Piquemal,et al.  Fragment-Localized Kohn-Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis. , 2008, Journal of chemical theory and computation.

[55]  L. Pedersen,et al.  Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle. , 2008, The Journal of chemical physics.

[56]  Walter Thiel,et al.  Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. , 2008, The Journal of chemical physics.

[57]  Artur Michalak,et al.  Bond orbitals from chemical valence theory. , 2008, The journal of physical chemistry. A.

[58]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[59]  Alexander D. MacKerell,et al.  Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes. , 2007, Journal of chemical theory and computation.

[60]  I. Gould,et al.  Bonded exciplexes. A new concept in photochemical reactions. , 2007, The Journal of organic chemistry.

[61]  Rustam Z. Khaliullin,et al.  Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. , 2007, The journal of physical chemistry. A.

[62]  Jiali Gao,et al.  Theoretical analysis of the rotational barrier of ethane. , 2007, Accounts of chemical research.

[63]  Gernot Frenking,et al.  Electronic structure of CO—An exercise in modern chemical bonding theory , 2007, J. Comput. Chem..

[64]  Jiali Gao,et al.  Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. , 2006, The journal of physical chemistry. B.

[65]  Jean-Philip Piquemal,et al.  Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four‐component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+) , 2006, J. Comput. Chem..

[66]  E. Francisco,et al.  Interacting Quantum Atoms:  A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules. , 2005, Journal of chemical theory and computation.

[67]  Jean-Philip Piquemal,et al.  A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution , 2005, J. Comput. Chem..

[68]  Krzysztof Szalewicz,et al.  Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers. , 2005, The Journal of chemical physics.

[69]  E. Ortí,et al.  Theoretical study of the electronic excited states of tetracyanoethylene and its radical anion. , 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

[70]  J. Gräfenstein,et al.  Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way , 2005 .

[71]  Jiali Gao,et al.  The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory. , 2004, Angewandte Chemie.

[72]  E. Baerends,et al.  The case for steric repulsion causing the staggered conformation of ethane. , 2003, Angewandte Chemie.

[73]  Sason Shaik,et al.  Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory , 2002 .

[74]  F. Matthias Bickelhaupt,et al.  Chemistry with ADF , 2001, J. Comput. Chem..

[75]  Jiali Gao,et al.  Polarization and Charge-Transfer Effects in Lewis Acid-Base Complexes , 2001 .

[76]  Lionel Goodman,et al.  Hyperconjugation not steric repulsion leads to the staggered structure of ethane , 2001, Nature.

[77]  Allan L. L. East,et al.  Naphthalene dimer: Electronic states, excimers, and triplet decay , 2000 .

[78]  Y. Mo,et al.  Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach , 2000 .

[79]  Y. Mo,et al.  An ab initio molecular orbital-valence bond (MOVB) method for simulating chemical reactions in solution , 2000 .

[80]  G. Frenking,et al.  The nature of the bonding in transition-metal compounds. , 2000, Chemical reviews.

[81]  Y. Mo,et al.  A simple electrostatic model for trisilylamine: Theoretical examinations of the n ->sigma* negative hyperconjugation, p pi -> d pi bonding, and stereoelectronic interaction , 1999 .

[82]  Y. Mo,et al.  Theoretical analysis of electronic delocalization , 1998 .

[83]  M. Gordon,et al.  Understanding the Hydrogen Bond Using Quantum Chemistry , 1996 .

[84]  Mark S. Gordon,et al.  Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes , 1996 .

[85]  Sotiris S. Xantheas,et al.  On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy , 1996 .

[86]  B. Roos,et al.  A combined theoretical and experimental determination of the electronic spectrum of acetone , 1996 .

[87]  Robert Moszynski,et al.  Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes , 1994 .

[88]  Eric D. Glendening,et al.  Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor–acceptor interactions , 1994 .

[89]  Mark S. Gordon,et al.  General atomic and molecular electronic structure system , 1993, J. Comput. Chem..

[90]  K. Ruedenberg,et al.  A quantum chemical determination of diabatic states , 1993 .

[91]  Francesc Illas,et al.  Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces , 1992 .

[92]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[93]  William H. Fink,et al.  Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer , 1987 .

[94]  Klaus Hermann,et al.  On the nature of the bonding of lone pair ligands to a transition metal , 1984 .

[95]  Paul S. Bagus,et al.  A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3 , 1984 .

[96]  K. Szalewicz,et al.  Symmetry-adapted double-perturbation analysis of intramolecular correlation effects in weak intermolecular interactions , 1979 .

[97]  Keiji Morokuma,et al.  Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinity , 1977 .

[98]  Kazuo Kitaura,et al.  A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation , 1976 .

[99]  N. Turro,et al.  Mechanism of the interaction of n,.pi.* excited alkanones with electron-rich ethylenes , 1975 .

[100]  Y. Naka,et al.  Comparison of the Electronic Spectra of Geometric Isomers. II. 1,2-Disubstituted Ethylenes , 1972 .

[101]  Ichiro Hanazaki,et al.  Vapor-phase electron donor-acceptor complexes of tetracyanoethylene and of sulfur dioxide , 1972 .

[102]  Keiji Morokuma,et al.  Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O , 1971 .

[103]  Richard E. Stanton,et al.  Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics , 1967 .

[104]  B. H. Chirgwin,et al.  The electronic structure of conjugated systems. VI , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[105]  G. Frenking,et al.  Energy decomposition analysis , 2018 .

[106]  Josef Michl,et al.  Singlet fission. , 2010, Chemical reviews.

[107]  R. Cimiraglia,et al.  On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule , 2008 .

[108]  E. Francisco,et al.  A Molecular Energy Decomposition Scheme for Atoms in Molecules. , 2006, Journal of chemical theory and computation.

[109]  Jiali Gao,et al.  Simulation of Liquid Amides Using a Polarizable Intermolecular Potential Function , 1996 .

[110]  H. J. Woods,et al.  Reactivity and structure of alkyl vinyl ethers. Part IV. Conformational effects of alkoxy-groups in alkyl vinyl ethers and alkyl aryl ethers on charge-transfer spectra with tetracyanoethylene, and on reactivity towards electrophiles , 1970 .