| 1 | Using Energetic Information Quantities from Density Functional Theory to Simultaneously Identify Both Covalent and Noncovalent Interactions | 1.6 | 7 | Citations (PDF) |
| 2 | Experiment-Guided Refinement of Milestoning Network | 3.8 | 3 | Citations (PDF) |
| 3 | SDSPT2s:SDSPT2 with Selection | 3.8 | 6 | Citations (PDF) |
| 4 | Accelerating Fock Build via Hybrid Analytical-Numerical Integration | 1.9 | 4 | Citations (PDF) |
| 5 | QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods | 3.8 | 9 | Citations (PDF) |
| 6 | Coalescence and Self-Propelled Dynamics of Micron-Sized Oil Droplets on a Fiber with Wettability Gradient | 3.0 | 2 | Citations (PDF) |
| 7 | Accurate ab initio study of YbO | 0.5 | 0 | Citations (PDF) |
| 8 | MetaWave
: A Platform for Unified Implementation of Nonrelativistic and Relativistic Wave Functions | 1.9 | 3 | Citations (PDF) |
| 9 | Metasurfaces with low-frequency broadband high absorption based on thermoviscous theoretical model and acoustic bands under wide-angle incidence waves | 5.6 | 6 | Citations (PDF) |
| 10 | Toward the Rational Design of Organic Catalysts for Organocatalysed Atom Transfer Radical Polymerisation | 3.4 | 5 | Citations (PDF) |
| 11 | Some Recent Advances in Density-Based Reactivity Theory | 1.9 | 37 | Citations (PDF) |
| 12 | Unified construction of relativistic Hamiltonians | 2.2 | 9 | Citations (PDF) |
| 13 | Pushing the Limit of Photo-Controlled Polymerization: Hyperchromic and Bathochromic Effects | 3.2 | 4 | Citations (PDF) |
| 14 | Kinetic Network in Milestoning: Clustering, Reduction, and Transition Path Analysis | 3.8 | 1 | Citations (PDF) |
| 15 | Energetic Information from Information-Theoretic Approach in Density Functional Theory as Quantitative Measures of Physicochemical Properties | 3.8 | 14 | Citations (PDF) |
| 16 | Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase | 3.8 | 5 | Citations (PDF) |
| 17 | Perspective: Simultaneous treatment of relativity, correlation, and QED | 6.6 | 13 | Citations (PDF) |
| 18 | Topological analysis of information-theoretic quantities in density functional theory | 2.2 | 15 | Citations (PDF) |
| 19 | Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics | 3.8 | 8 | Citations (PDF) |
| 20 | SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin–Orbit Coupling | 3.8 | 15 | Citations (PDF) |
| 21 | When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin | 3.1 | 7 | Citations (PDF) |
| 22 | On committor functions in milestoning | 2.2 | 4 | Citations (PDF) |
| 23 | Rational Design of Photocatalysts for Controlled Polymerization: Effect of Structures on Photocatalytic Activities | 43.1 | 252 | Citations (PDF) |
| 24 | Tuning Catalyst-Free Photocontrolled Polymerization by Substitution: A Quantitative and Qualitative Interpretation | 3.1 | 9 | Citations (PDF) |
| 25 | SOiCI and iCISO: combining iterative configuration interaction with spin–orbit coupling in two ways | 1.6 | 23 | Citations (PDF) |
| 26 | Self-adaptive real-time time-dependent density functional theory for x-ray absorptions | 2.2 | 13 | Citations (PDF) |
| 27 | Further Development of iCIPT2 for Strongly Correlated Electrons | 3.8 | 51 | Citations (PDF) |
| 28 | Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules | 3.1 | 30 | Citations (PDF) |
| 29 | iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces | 3.8 | 40 | Citations (PDF) |
| 30 | iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem | 3.8 | 15 | Citations (PDF) |
| 31 | NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings | 11.8 | 40 | Citations (PDF) |
| 32 | Sodium alginate crosslinked oxidized natural rubber supramolecular network with rapid self-healing at room temperature and improved mechanical properties | 6.0 | 54 | Citations (PDF) |
| 33 | Unravelling an oxygen-mediated reductive quenching pathway for photopolymerisation under long wavelengths | 11.0 | 81 | Citations (PDF) |
| 34 | The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking | 6.5 | 34 | Citations (PDF) |
| 35 | iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces | 3.8 | 40 | Citations (PDF) |
| 36 | The Ground State Electronic Energy of Benzene | 3.1 | 133 | Citations (PDF) |
| 37 | Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications | 3.8 | 29 | Citations (PDF) |
| 38 | Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory | 2.2 | 89 | Citations (PDF) |
| 39 | Essentials of relativistic quantum chemistry | 2.2 | 87 | Citations (PDF) |
| 40 | BDF: A relativistic electronic structure program package | 2.2 | 248 | Citations (PDF) |
| 41 | Iterative Configuration Interaction with Selection | 3.8 | 124 | Citations (PDF) |
| 42 | Chlorination versus hydroxylation selectivity mediated by the non-heme iron halogenase WelO5 | 2.1 | 39 | Citations (PDF) |
| 43 | Relativistic quantum chemistry: today and tomorrow | 0.5 | 9 | Citations (PDF) |
| 44 | Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules | 2.2 | 4 | Citations (PDF) |
| 45 | Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization | 12.1 | 114 | Citations (PDF) |
| 46 | iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT | 2.3 | 22 | Citations (PDF) |
| 47 | Radar Signal Recognition Based on Transfer Learning and Feature Fusion | 0.9 | 31 | Citations (PDF) |
| 48 | Relativistic time-dependent density functional theories | 32.6 | 70 | Citations (PDF) |
| 49 | Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements | 2.1 | 50 | Citations (PDF) |
| 50 | A quantum chemical definition of electron–nucleus correlation | 1.2 | 13 | Citations (PDF) |
| 51 | Electronic transitions of tantalum monofluoride | 2.2 | 4 | Citations (PDF) |
| 52 | Localization of open-shell molecular orbitals via least change from fragments to molecule | 2.2 | 22 | Citations (PDF) |
| 53 | Further development of SDSPT2 for strongly correlated electrons | 1.1 | 57 | Citations (PDF) |
| 54 | Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds | 1.9 | 42 | Citations (PDF) |
| 55 | Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory | 3.1 | 49 | Citations (PDF) |
| 56 | iVI: An iterative vector interaction method for large eigenvalue problems | 2.3 | 31 | Citations (PDF) |
| 57 | Exact two-component relativistic energy band theory and application | 2.2 | 26 | Citations (PDF) |
| 58 | Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions | 3.8 | 30 | Citations (PDF) |
| 59 | iCI: Iterative CI toward full CI | 3.8 | 178 | Citations (PDF) |
| 60 | Big picture of relativistic molecular quantum mechanics | 7.0 | 68 | Citations (PDF) |
| 61 | Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions | 3.8 | 52 | Citations (PDF) |
| 62 | Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method | 1.8 | 24 | Citations (PDF) |
| 63 | Effective quantum electrodynamics hamiltonians: A tutorial review | 1.6 | 28 | Citations (PDF) |
| 64 | Role of Planar Conformations in Aggregation Induced Spectral Shifts of Supermolecular Oligofluorenols in Solutions and Films: A Combined Experimental and MD/TD-DFT Study | 2.1 | 16 | Citations (PDF) |
| 65 | Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer | 1.9 | 82 | Citations (PDF) |
| 66 | On the performance of the open-shell perturbation theory | 6.2 | 8 | Citations (PDF) |
| 67 | Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals | 2.2 | 8 | Citations (PDF) |
| 68 | On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties | 2.2 | 105 | Citations (PDF) |
| 69 | First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels | 2.2 | 88 | Citations (PDF) |
| 70 | SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons | 1.2 | 95 | Citations (PDF) |
| 71 | Advances in relativistic molecular quantum mechanics | 17.5 | 153 | Citations (PDF) |
| 72 | Towards understanding the color change of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide during gamma irradiation: an experimental and theoretical study | 2.1 | 24 | Citations (PDF) |
| 73 | Localization of Molecular Orbitals: From Fragments to Molecule | 11.8 | 48 | Citations (PDF) |
| 74 | Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y2 and Tc2 | 1.9 | 30 | Citations (PDF) |
| 75 | New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application | 3.8 | 21 | Citations (PDF) |
| 76 | First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels | 2.2 | 97 | Citations (PDF) |
| 77 | Photoexcitation of Light-Harvesting C–P–C60 Triads: A FLMO-TD-DFT Study | 3.8 | 34 | Citations (PDF) |
| 78 | Unraveling the Dynamic Nature of a CuO/CeO2 Catalyst for CO Oxidation in Operando: A Combined Study of XANES (Fluorescence) and DRIFTS | 10.0 | 146 | Citations (PDF) |
| 79 | Perspective: Relativistic Hamiltonians | 1.6 | 31 | Citations (PDF) |
| 80 | Theoretical study of the low-lying electronic excited states for molecular aggregates | 6.2 | 16 | Citations (PDF) |
| 81 | Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT | 6.2 | 4 | Citations (PDF) |
| 82 | Combining spin-adapted open-shell TD-DFT with spin–orbit coupling | 1.1 | 126 | Citations (PDF) |
| 83 | Going beyond “no-pair relativistic quantum chemistry” | 2.2 | 76 | Citations (PDF) |
| 84 | Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor | 2.2 | 38 | Citations (PDF) |
| 85 | Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules | 2.2 | 21 | Citations (PDF) |
| 86 | On the spin separation of algebraic two-component relativistic Hamiltonians | 2.2 | 183 | Citations (PDF) |
| 87 | Relativistic explicit correlation: Coalescence conditions and practical suggestions | 2.2 | 40 | Citations (PDF) |
| 88 | A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications | 2.2 | 35 | Citations (PDF) |
| 89 | A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments | 2.2 | 48 | Citations (PDF) |
| 90 | Exact two-component relativistic theory for NMR parameters: General formulation and pilot application | 2.2 | 60 | Citations (PDF) |
| 91 | Perspectives of relativistic quantum chemistry: the negative energy cat smiles | 2.1 | 77 | Citations (PDF) |
| 92 | Theoretical and numerical assessments of spin-flip time-dependent density functional theory | 2.2 | 90 | Citations (PDF) |
| 93 | Fully relativistic theories and methods for NMR parameters | 1.2 | 49 | Citations (PDF) |
| 94 | Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of “From Fragments to Molecule” | 3.8 | 79 | Citations (PDF) |
| 95 | Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application | 2.2 | 89 | Citations (PDF) |
| 96 | Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation | 2.2 | 75 | Citations (PDF) |
| 97 | Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations | 1.2 | 84 | Citations (PDF) |
| 98 | Excited states of OsO4: A comprehensive time‐dependent relativistic density functional theory study | 2.3 | 19 | Citations (PDF) |
| 99 | SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER | 2.6 | 17 | Citations (PDF) |
| 100 | Ideas of relativistic quantum chemistry | 1.1 | 342 | Citations (PDF) |
| 101 | He@Mo6Cl8F6: A Stable Complex of Helium | 1.9 | 21 | Citations (PDF) |
| 102 | Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory | 2.2 | 85 | Citations (PDF) |
| 103 | Four-component relativistic theory for nuclear magnetic shielding: Magnetically balanced gauge-including atomic orbitals | 2.2 | 83 | Citations (PDF) |
| 104 | Comprehensive ab initio calculation and simulation on the low‐lying electronic states of TlX (X = F, Cl, Br, I, and At) | 2.3 | 25 | Citations (PDF) |
| 105 | Time-dependent relativistic density functional study of Yb and YbO | 0.8 | 28 | Citations (PDF) |
| 106 | Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study | 1.8 | 29 | Citations (PDF) |
| 107 | Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches | 2.2 | 60 | Citations (PDF) |
| 108 | Exact two-component Hamiltonians revisited | 2.2 | 454 | Citations (PDF) |
| 109 | Exact two-component relativistic theory for nuclear magnetic resonance parameters | 2.2 | 65 | Citations (PDF) |
| 110 | Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation | 2.2 | 38 | Citations (PDF) |
| 111 | Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis | 1.8 | 5 | Citations (PDF) |
| 112 | Towards Near‐Infrared Chiroptically Switching Materials: Theoretical and Experimental Studies on Viologen‐Containing 1,1′‐Binaphthyls | 1.6 | 14 | Citations (PDF) |
| 113 | Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule” | 2.2 | 254 | Citations (PDF) |
| 114 | Quasirelativistic theory. II. Theory at matrix level | 2.2 | 175 | Citations (PDF) |
| 115 | Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach | 2.2 | 69 | Citations (PDF) |
| 116 | Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches | 2.2 | 89 | Citations (PDF) |
| 117 | Theoretical study on the low-lying electronic states of NiH and NiAt | 2.3 | 15 | Citations (PDF) |
| 118 | Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study | 2.1 | 3 | Citations (PDF) |
| 119 | Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI | 2.2 | 31 | Citations (PDF) |
| 120 | NO2-catalyzed deep oxidation of methanol: Experimental and theoretical studies | 4.2 | 27 | Citations (PDF) |
| 121 | Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory | 2.2 | 271 | Citations (PDF) |
| 122 | Benchmark four-component relativistic density functional calculations on Cu2, Ag2, and Au2 | 1.8 | 26 | Citations (PDF) |
| 123 | Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent | 2.1 | 3 | Citations (PDF) |
| 124 | Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+ | 2.3 | 33 | Citations (PDF) |
| 125 | Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation | 2.2 | 67 | Citations (PDF) |
| 126 | Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel | 2.2 | 111 | Citations (PDF) |
| 127 | Quasirelativistic theory equivalent to fully relativistic theory | 2.2 | 542 | Citations (PDF) |
| 128 | Time-dependent four-component relativistic density functional theory for excitation energies | 2.2 | 108 | Citations (PDF) |
| 129 | The Beijing Density Functional (BDF) Program Package: Methodologies and Applications | 2.6 | 294 | Citations (PDF) |
| 130 | Comparison of Different Polarization Schemes in Open‐shell Relativistic Density Functional Calculations | 1.1 | 73 | Citations (PDF) |
| 131 | On Relativity, Bonding, and Valence Electron Distribution | 1.9 | 10 | Citations (PDF) |
| 132 | Spectroscopic constants of MH and M2 (M=Tl, E113, Bi, E115): Direct comparisons of four- and two-component approaches in the framework of relativistic density functional theory | 2.2 | 64 | Citations (PDF) |
| 133 | Comprehensive relativisticab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2 | 2.3 | 29 | Citations (PDF) |
| 134 | Spectroscopic constants of Pb and Eka-lead compounds: comparison of different approaches | 1.7 | 65 | Citations (PDF) |
| 135 | A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl - application to Tl X ( X = F, Cl, Br, I) | 1.2 | 152 | Citations (PDF) |
| 136 | Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory | 2.2 | 35 | Citations (PDF) |
| 137 | Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications | 2.2 | 17 | Citations (PDF) |
| 138 | Relativistic ab initio and density functional theory calculations on the mercury fluorides: Is HgF4 thermodynamically stable? | 2.1 | 43 | Citations (PDF) |
| 139 | Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit coupling | 2.2 | 102 | Citations (PDF) |
| 140 | Calculated Properties of Lanthanocene Anions and the Unusual Electronic Structure of Their Neutral Counterparts | 3.4 | 45 | Citations (PDF) |
| 141 | Orbital localization and delocalization effects in the U5f2configuration: Impurity problem | 2.5 | 13 | Citations (PDF) |
| 142 | Benchmark calculations for lanthanide atoms: Calibration ofab initioand density-functional methods | 1.8 | 57 | Citations (PDF) |
| 143 | Fully relativistic density functional calculations of the ground and excited states of Yb, YbH, YbF, and YbO | 2.2 | 71 | Citations (PDF) |
| 144 | Ab initiopseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms | 1.8 | 76 | Citations (PDF) |
| 145 | Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U) | 2.2 | 69 | Citations (PDF) |
| 146 | A method for population and bonding analyses in calculations with extended basis sets | 0.0 | 18 | Citations (PDF) |
| 147 | The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS | 1.2 | 393 | Citations (PDF) |
| 148 | Structural Origin of the Fast Polymerization Rates and Monomer Universality of Pyrazole-Based Photoiniferters | 3.2 | 2 | Citations (PDF) |
| 149 | Some recent advances of information-theoretic approach in density functional theory | 1.2 | 1 | Citations (PDF) |
| 150 | O1NumHess: A Fast and Accurate Seminumerical Hessian Algorithm Using Only O(1) Gradients | 3.8 | 1 | Citations (PDF) |
| 151 | Machine Learned Fock Matrix | 5.5 | 1 | Citations (PDF) |
| 152 | Mechanistic understanding of room temperature phosphorescence in pure organic host–guest systems: efficient emission of molecules lacking n→π* states | 3.7 | 4 | Citations (PDF) |
| 153 | Unbinding Dynamics of Large HIV Non-Nucleoside Reverse
Transcriptase Inhibitors Revealed by Atomistic Milestoning Simulations | 2.1 | 0 | Citations (PDF) |
| 154 | Distinguishing Aromaticity from Antiaromaticity with Information-Theoretic and Energetic Information Quantities and Their Links to Molecular Properties | 1.9 | 1 | Citations (PDF) |
| 155 | Theoretical investigation of the excited-state dynamics in the CH4 + O(3P) → CH3 + OH reaction | 2.2 | 0 | Citations (PDF) |
| 156 | PASPT2: A Size-Extensive and Size-Consistent Partial-Active-Space Multistate Multireference Second-Order Perturbation Theory for Strongly Correlated Electrons 0, 4, 997-1015 | | 4 | Citations (PDF) |
| 157 | Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase | 3.8 | 1 | Citations (PDF) |
| 158 | AutoSTOP‐RT‐TDDFT: Adaptive and Selected Real‐Time Time‐Dependent Density Functional Theory for Simulation of X‐Ray Absorptions | 2.3 | 1 | Citations (PDF) |
| 159 | Nuclear Quantum Effects Matter: Zero-Point Energy Governs the Chemoselectivity of Desaturation over Hydroxylation in Nonheme Iron Enzyme AusE | 10.0 | 0 | Citations (PDF) |
| 160 | On the Bottom‐Up Construction of Many‐Electron Relativistic QED Hamiltonian | 1.6 | 0 | Citations (PDF) |
| 161 | Analytic First-Order Nonadiabatic Coupling Matrix
Elements of Spin-Adapted Open-Shell Time-Dependent Density Functional
Theory | 3.8 | 0 | Citations (PDF) |
