Weitao Yang
#42,002
Most Influential Person Now
American chemist
Weitao Yang's AcademicInfluence.com Rankings
Download Badge
Chemistry
Weitao Yang's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry Peking University
Why Is Weitao Yang Influential?
(Suggest an Edit or Addition)According to Wikipedia, Weitao Yang is a Chinese-born American chemist who is the Philip Handler Professor of Chemistry at Duke University. His main contributions to chemistry include density functional theory development, and its applications to chemistry.
Weitao Yang's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Revealing noncovalent interactions. (2010) (4921)
- Density functional approach to the frontier-electron theory of chemical reactivity (1984) (2396)
- NCIPLOT: a program for plotting non-covalent interaction regions. (2011) (2236)
- Comment on “Generalized Gradient Approximation Made Simple” (1998) (1818)
- Insights into Current Limitations of Density Functional Theory (2008) (1814)
- Challenges for density functional theory. (2012) (1687)
- The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. (1986) (1327)
- Localization and delocalization errors in density functional theory and implications for band-gap prediction. (2007) (790)
- Empirical correction to density functional theory for van der Waals interactions (2002) (650)
- Layer-dependent electrocatalysis of MoS2 for hydrogen evolution. (2013) (601)
- Many-electron self-interaction error in approximate density functionals. (2006) (555)
- All The Catalytic Active Sites of MoS2 for Hydrogen Evolution. (2016) (534)
- A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons (1998) (463)
- A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules (1995) (419)
- A pseudobond approach to combining quantum mechanical and molecular mechanical methods (1999) (397)
- Fractional charge perspective on the band gap in density-functional theory (2007) (382)
- Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods. (2008) (367)
- Electron density, Kohn−Sham frontier orbitals, and Fukui functions (1984) (364)
- Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface (2000) (356)
- Understanding band gaps of solids in generalized Kohn–Sham theory (2016) (345)
- Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions. (2011) (300)
- Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation (2017) (295)
- Development of exchange-correlation functionals with minimal many-electron self-interaction error. (2007) (264)
- Concerted O atom–proton transfer in the O—O bond forming step in water oxidation (2010) (251)
- Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional (1997) (246)
- A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities (2003) (238)
- Direct method for optimized effective potentials in density-functional theory. (2002) (208)
- Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds. (2013) (201)
- Fractional spins and static correlation error in density functional theory. (2008) (200)
- Quantum-interference-controlled molecular electronics. (2008) (196)
- Electron transport through molecules: Self-consistent and non-self-consistent approaches (2003) (194)
- Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects. (2018) (186)
- Local softness and chemical reactivity in the molecules CO, SCN− and H2CO (1988) (183)
- A chemical potential equalization method for molecular simulations (1996) (170)
- Self-interaction-free exchange-correlation functional for thermochemistry and kinetics. (2006) (162)
- Discontinuous nature of the exchange-correlation functional in strongly correlated systems. (2008) (154)
- Linear‐scaling semiempirical quantum calculations for macromolecules (1996) (149)
- Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory. (2012) (140)
- Delocalization errors in density functionals and implications for main-group thermochemistry. (2008) (138)
- Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics (1995) (137)
- Quantum mechanics simulation of protein dynamics on long timescale (2001) (135)
- Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis. (2017) (132)
- Designing molecules by optimizing potentials. (2006) (129)
- Improving band gap prediction in density functional theory from molecules to solids. (2011) (126)
- Noncovalent Interaction Analysis in Fluctuating Environments. (2013) (123)
- Accurate polymer polarizabilities with exact exchange density-functional theory (2003) (121)
- QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase. (2007) (119)
- The collocation method for bound solutions of the Schrödinger equation (1988) (117)
- Nature of ground and electronic excited states of higher acenes (2016) (113)
- The fast Fourier Poisson method for calculating Ewald sums (1994) (110)
- Nonorthogonal localized molecular orbitals in electronic structure theory (2000) (108)
- Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations. (2007) (108)
- Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. (2011) (106)
- Contact atomic structure and electron transport through molecules. (2004) (105)
- Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface. (2008) (103)
- Organometallic spintronics: dicobaltocene switch. (2005) (100)
- Molecular softness as the average of atomic softnesses: companion principle to the geometric mean principle for electronegativity equalization (1985) (99)
- Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory. (2011) (99)
- Near-perfect conduction through a ferrocene-based molecular wire (2004) (97)
- A donor-nanotube paradigm for nonlinear optical materials. (2008) (95)
- Quadratic string method for determining the minimum-energy path based on multiobjective optimization. (2006) (94)
- Optimized effective potentials in finite basis sets. (2006) (94)
- Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation. (2005) (94)
- Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions. (2012) (93)
- Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations (2017) (93)
- Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy” (2000) (90)
- Role of the exchange-correlation potential in ab initio electron transport calculations. (2006) (88)
- Thermopower of molecular junctions: an ab initio study. (2009) (87)
- Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure. (2005) (87)
- Molecular design of porphyrin-based nonlinear optical materials. (2008) (86)
- Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks. (2016) (84)
- Single-molecule conductance of pyridine-terminated dithienylethene switch molecules. (2011) (84)
- The Ar–C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions (1993) (82)
- Potential functionals: dual to density functionals and solution to the v-representability problem. (2004) (81)
- How Is the Active Site of Enolase Organized To Catalyze Two Different Reaction Steps (2000) (81)
- Molecular conductance: chemical trends of anchoring groups. (2004) (80)
- Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks. (2018) (78)
- Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction. (2011) (76)
- Density-functional theory calculations with correct long-range potentials (2003) (74)
- Generalized adiabatic connection in density functional theory (1998) (73)
- Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. (2010) (72)
- ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY (2003) (72)
- Strategy To Discover Diverse Optimal Molecules in the Small Molecule Universe (2015) (69)
- Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes. (2009) (69)
- Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase. (2003) (68)
- Organometallic molecular rectification. (2006) (68)
- Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes. (2004) (67)
- Models of electrodes and contacts in molecular electronics. (2005) (66)
- Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state. (2007) (64)
- Engineering Substrate Interaction to Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films Beyond Pt. (2020) (63)
- Absolute-energy-minimum principles for linear-scaling electronic-structure calculations (1997) (63)
- Local scaling correction for reducing delocalization error in density functional approximations. (2015) (62)
- Second-Order Perturbation Theory with Fractional Charges and Fractional Spins. (2009) (61)
- The collocation method for calculating vibrational bound states of molecular systems—with application to Ar–HCl (1989) (60)
- Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains. (2012) (58)
- Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach. (2008) (58)
- Analytical energy gradients and geometry optimization in the divide‐and‐conquer method for large molecules (1995) (58)
- Negative differential resistance and hysteresis through an organometallic molecule from molecular-level crossing. (2006) (58)
- Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation. (2006) (56)
- The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment. (2004) (56)
- Analytical evaluation of Fukui functions and real-space linear response function. (2012) (55)
- Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers. (2010) (55)
- First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface (1997) (55)
- Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules (1992) (54)
- Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection. (2007) (52)
- Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas−Kuhn Sum Rules (2010) (51)
- Theoretical study of catalytic mechanism for single-site water oxidation process (2012) (50)
- Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations. (2004) (50)
- Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach (1998) (49)
- Direct detection of the formation of V-amylose helix by single molecule force spectroscopy. (2006) (49)
- Intermolecular effect in molecular electronics. (2004) (49)
- Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework. (2007) (48)
- Legendre-transform functionals for spin-density-functional theory. (2006) (47)
- An adapted form of the collocation method for calculating energy levels of rotating atom-diatom complexes (1989) (47)
- Quantum Mechanical Treatment of Biological Macromolecules in Solution Using Linear-Scaling Electronic Structure Methods (1998) (47)
- Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation. (2013) (47)
- Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles. (2013) (46)
- The divide‐and‐conquer density‐functional approach: Molecular internal rotation and density of states (1992) (46)
- Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals. (2014) (46)
- Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation (2013) (45)
- Coarse-grained modeling of allosteric regulation in protein receptors (2009) (45)
- Describing strong correlation with fractional-spin correction in density functional theory (2018) (44)
- Optimized effective potentials from electron densities in finite basis sets. (2007) (43)
- A concise redefinition of the solid spherical harmonics and its use in fast multipole methods (1996) (43)
- Failure of the random phase approximation correlation energy (2009) (43)
- Sulfur-doped zinc oxide (ZnO) Nanostars: Synthesis and simulation of growth mechanism (2011) (43)
- Cobaltocene as a spin filter. (2007) (43)
- Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase. (2006) (42)
- Elastic properties of single amylose chains in water: a quantum mechanical and AFM study. (2004) (42)
- Fast evaluation of the Coulomb energy for electron densities (1997) (42)
- A gradient-directed Monte Carlo approach to molecular design. (2008) (42)
- An algorithm for 3D numerical integration that scales linearly with the size of the molecule (1995) (42)
- QUANTUM MECHANICAL STUDY OF AQUEOUS POLARIZATION EFFECTS ON BIOLOGICAL MACROMOLECULES (1996) (42)
- Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules (1996) (41)
- Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions. (2004) (41)
- Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods. (2005) (41)
- Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye. (2008) (41)
- A method for calculating vibrational bound states: Iterative solution of the collocation equations constructed from localized basis sets (1990) (40)
- Benchmark tests and spin adaptation for the particle-particle random phase approximation. (2013) (40)
- Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrate. (2005) (40)
- New relation between hardness and compressibility of minerals (1987) (39)
- Electron transport through molecules: Gate-induced polarization and potential shift (2004) (39)
- Full Reconstruction of a Vectorial Protein Folding Pathway by Atomic Force Microscopy and Molecular Dynamics Simulations* (2010) (38)
- Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B. (2008) (38)
- Time-dependent transport through molecular junctions. (2010) (38)
- Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations. (2007) (38)
- Contact transparency of nanotube-molecule-nanotube junctions. (2007) (38)
- Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase. (2008) (38)
- Optimized effective potentials from arbitrary basis sets. (2008) (37)
- Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method. (2009) (37)
- A local projection method for the linear combination of atomic orbital implementation of density‐functional theory (1991) (37)
- Achieving partial decoherence in surface hopping through phase correction. (2012) (36)
- Inverse molecular design in a tight-binding framework. (2008) (35)
- Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation. (2014) (34)
- Design of Coupled Porphyrin Chromophores with Unusually Large Hyperpolarizabilities (2012) (34)
- Exploring chemical space with discrete, gradient, and hybrid optimization methods. (2008) (34)
- Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies. (2014) (34)
- Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations. (2012) (34)
- Linear-response time-dependent density-functional theory with pairing fields. (2014) (33)
- Force Field for Water Based on Neural Network. (2018) (33)
- A new functional with homogeneous coordinate scaling in density functional theory: F [ ρ,λ] (1985) (33)
- A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes. (2008) (33)
- Active Species for the Ground-State Complex of Cytidine Deaminase: A Linear-Scaling Quantum Mechanical Investigation (1998) (32)
- Conjugate-gradient optimization method for orbital-free density functional calculations. (2004) (32)
- Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation. (2015) (31)
- Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation. (2011) (31)
- Revea l i ng Non- Cova l ent Int er a ct i ons (2010) (29)
- Density-functional theory simulation of large quantum dots (2003) (27)
- Sequential quadratic programming method for determining the minimum energy path. (2007) (27)
- A general strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: substrate-controlled asymmetric total synthesis of (+)-scanlonenyne. (2008) (27)
- Variational fractional-spin density-functional theory for diradicals. (2012) (26)
- Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations. (2009) (26)
- An efficient method for constructing nonorthogonal localized molecular orbitals. (2004) (26)
- Extension of many-body theory and approximate density functionals to fractional charges and fractional spins. (2013) (26)
- λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy. (2011) (26)
- A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution (2006) (25)
- Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations. (2009) (25)
- Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations. (2018) (24)
- Nanotube-metal junctions: 2- and 3-terminal electrical transport. (2005) (24)
- Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation. (2007) (24)
- Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations. (2017) (24)
- Chaperones Rescue Luciferase Folding by Separating Its Domains* (2014) (24)
- A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange. (2013) (24)
- Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties. (2014) (24)
- Spin and conductance-peak-spacing distributions in large quantum dots: a density-functional theory study. (2002) (24)
- Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory. (2019) (23)
- Dual-topology/dual-coordinate free-energy simulation using QM/MM force field. (2005) (23)
- Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives. (2012) (22)
- A simple O(N log N) algorithm for the rapid evaluation of particle-particle interactions (1995) (22)
- Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase. (2006) (21)
- Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace. (2009) (21)
- Mechanical anisotropy of ankyrin repeats. (2012) (21)
- Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. (2020) (21)
- Calculation of nuclear magnetic resonance shielding constants using potential-based methods (2004) (21)
- Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models. (2018) (21)
- Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)). (2014) (21)
- Addition energies of fullerenes and carbon nanotubes as quantum dots: the role of symmetry. (2003) (20)
- Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals. (2010) (20)
- Kinetics of water–isocyanate reaction in N,N-dimethylformamide (2017) (19)
- Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation. (2015) (19)
- Spin-potential functional formalism for current-carrying noncollinear magnetic systems. (2007) (19)
- Parallel implementation of divide‐and‐conquer semiempirical quantum chemistry calculations (1998) (19)
- FROZEN DENSITY MATRIX APPROACH FOR ELECTRONIC STRUCTURE CALCULATIONS (1998) (19)
- Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons. (2012) (19)
- Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations. (2016) (18)
- Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation. (2013) (18)
- Synthesis, structures, and optical properties of cadmium iodide/phenethylamine hybrid materials with controlled structures and emissions. (2007) (18)
- Wave function methods for fractional electrons. (2013) (18)
- Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations (2010) (18)
- Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer. (2012) (17)
- Ab Initio QM/MM and Free Energy Calculations of Enzyme Reactions (2002) (17)
- The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling. (2013) (17)
- A gradient‐directed Monte Carlo approach for protein design (2010) (17)
- Energetics of the Electron Transfer from Bacteriopheophytin to Ubiquinone in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: Theoretical Study (2003) (17)
- Block Lanczos approach combined with matrix continued fraction for the S‐matrix Kohn variational principle in quantum scattering (1989) (17)
- Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics (2006) (17)
- Structure of the ammonia dimer studied by density functional theory (1994) (16)
- Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory. (2015) (16)
- Elucidating solvent contributions to solution reactions with ab initio QM/MM methods. (2010) (16)
- A collocation approach for quantum scattering based on the S‐matrix version of the Kohn variational principle (1989) (16)
- A Linear-Scaling Quantum Mechanical Investigation of Cytidine Deaminase (1999) (16)
- Linear Scaling Methods for Electronic Structure Calculations (2002) (15)
- Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness. (2010) (15)
- Nonlocal density functional calculations: Comparison of two implementation schemes (1993) (15)
- Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals (2008) (15)
- Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization. (2015) (15)
- Examination of several exchange‐correlation energy functionals by accurate self‐consistent atomic calculations (1993) (15)
- Fukui function and response function for nonlocal and fractional systems. (2013) (15)
- Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States. (2017) (15)
- Liquid water simulations with the density fragment interaction approach. (2012) (14)
- A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding. (2009) (14)
- Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation. (2019) (14)
- Density-Functional Errors in Alkanes: A Real-Space Perspective. (2012) (14)
- Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals. (2013) (14)
- Electron-Electron Interactions in Isolated and Realistic Quantum Dots: A Density Functional Theory Study (2004) (13)
- Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network. (2018) (13)
- First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption (2009) (13)
- Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. (2017) (13)
- Mechanism of rate acceleration of radical C-C bond formation reaction by a radical SAM GTP 3',8-cyclase. (2020) (13)
- Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants. (2018) (13)
- Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization (2003) (13)
- Landau Fermi-liquid picture of spin density functional theory: Strutinsky approach to quantum dots (2004) (13)
- Shifting Electronic Structure by Inherent Tension in Molecular Bottlebrushes with Polythiophene Backbones. (2014) (13)
- Density-Functional Study of the Geometries, Stabilities, and Bond Energies of III-V (13-15) Four-Membered Ring Compounds. (1996) (13)
- Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method. (2004) (13)
- Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase. (2017) (13)
- Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations. (2016) (13)
- Some Remarks on Scaling Relations in Density Functional Theory (1987) (13)
- Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. (2020) (13)
- Communication: An exact short-time solver for the time-dependent Schrödinger equation. (2011) (12)
- Density-Functional Theory (2003) (12)
- Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding. (2008) (12)
- Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals. (2015) (12)
- Efficient construction of nonorthogonal localized molecular orbitals in large systems. (2010) (11)
- On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals. (2017) (11)
- Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones. (2010) (11)
- Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory. (2016) (11)
- Simulating force-induced conformational transitions in polysaccharides with the SMD replica exchange method. (2006) (11)
- Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods. (2006) (11)
- Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation. (2017) (11)
- Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes. (2016) (11)
- Emergent strategies for inverse molecular design (2009) (10)
- Conductive junctions with parallel graphene sheets. (2010) (10)
- Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods (2013) (10)
- Contact geometry and conductance of crossed nanotube junctions under pressure. (2009) (10)
- Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method. (2011) (10)
- Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation. (2018) (10)
- Analytic energy gradients of the optimized effective potential method. (2005) (10)
- A combined explicit-implicit method for high accuracy reaction path integration. (2006) (9)
- Scaling correction approaches for reducing delocalization error in density functional approximations (2015) (9)
- On extending Kohn-Sham density functionals to systems with fractional number of electrons. (2017) (9)
- Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional (2000) (9)
- Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation. (2016) (9)
- Charge transfer excitation energies from ground state density functional theory calculations. (2019) (9)
- Single-molecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγ-Crystallin Protein* (2016) (9)
- Approximate density matrices and wigner distribution functions from density, kinetic energy density, and idempotency constraints (1990) (9)
- Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation. (2021) (8)
- On the scaling of multipole methods for particle–particle interactions (1998) (8)
- Describing polymer polarizability with localized orbital scaling correction in density functional theory. (2021) (8)
- A Comparison of Calculated and Experimental Geometries for Crowded polycyclic Aromatic Hydrocarbons and their Metabolites (1999) (8)
- Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach (2018) (8)
- Equilibrium sampling for biomolecules under mechanical tension. (2010) (7)
- Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes. (2020) (7)
- Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems. (2017) (7)
- A new definition of atomic charges based on a variational principle for the electrostatic potential energy (1995) (7)
- Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies (2018) (7)
- Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways. (2012) (7)
- Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis (2009) (7)
- Analysis of the kinetic energy functional in density functional theory (1986) (6)
- Preface: Special topic on advances in density functional theory. (2014) (6)
- Excitation Energies from the Single-Particle Green's Function with the GW Approximation. (2019) (6)
- The Use of Global and Local Molecular Parameters for the Analysis of the Gas-Phase Basicity of Amines (1987) (6)
- Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. (2021) (6)
- Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. (2020) (6)
- Divide-and-conquer calculations for clean surfaces and surface adsorption (1997) (6)
- Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. (2020) (5)
- Size extensivity of the direct optimized effective potential method. (2008) (5)
- Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. (2022) (5)
- Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar “Pseudo-Soft” Character of the Gold Cation (2014) (5)
- Integral Formulation of Density-Functional Theory (1990) (5)
- Scrambling and gate-induced fluctuations in realistic quantum dots (2004) (5)
- Mechanism of Reduction of an Aminyl Radical Intermediate in the Radical SAM GTP 3',8-Cyclase MoaA. (2021) (5)
- Optimized effective potential for calculations with orbital-free potential functionals (2012) (5)
- Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations. (2014) (5)
- First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain (2008) (5)
- Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs. (2013) (5)
- Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems. (2018) (5)
- Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles. (2021) (5)
- Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach (2020) (4)
- Erratum to “Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization” [J. Organomet. Chem. 687 (2003) 498–507] (2004) (4)
- Accurate atomic quantum defects from particle–particle random phase approximation (2015) (4)
- Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials. (2017) (4)
- Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation (2018) (4)
- Theoretical Studies on Triplet-state Driven Dissociation of Formaldehyde by Quasi-classical Molecular Dynamics Simulation on Machine-Learning Potential Energy Surface (2021) (3)
- Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations (1998) (3)
- Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase. (2018) (3)
- The Hartley basis functions and transform: alternatives to plane waves and the Fourier transform (1992) (3)
- LibSC: Library for Scaling Correction Methods in Density Functional Theory. (2022) (3)
- Benchmark of GW Methods for Core-Level Binding Energies (2022) (3)
- Transport properties of an armchair carbon nanotube with a double vacancy under stretching (2008) (3)
- Mechanics of Polysaccharides (2011) (3)
- Electronic Structure of Solid-State Systems via the Divide-and-Conquer Method (1996) (3)
- Testing exchange–correlation functionals at fractional electron numbers (2014) (3)
- Insight and progress in density functional theory (2012) (3)
- Wannier Functions Dually Localized in Space and Energy (2022) (2)
- Interactions and broken tíme-reversal symmetry in chaotic quantum dots (2004) (2)
- Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation (2018) (2)
- Describing Chemical Reactivity with Frontier Molecular Orbitalets (2022) (2)
- Reformulation of thermally assisted-occupation density functional theory in the Kohn-Sham framework. (2022) (2)
- Piecewise All-Atom Steered Molecular Dynamics Simulations Reveal Key Secondary Structures in the Luciferase Mechanical Unfolding Pathway. (2020) (2)
- PARAMETERIZATION OF COSMO SOLVENT MODEL FOR SELF-CONSISTENT CHARGE DENSITY-FUNCTIONAL BASED TIGHT-BINDING CALCULATIONS (2002) (2)
- Using tensor hypercontraction density fitting to achieve an O(L^4) CISD algorithm (2012) (2)
- Lead-molecule coupling effects on the distortion-dependent conductance of carbon nanotubes (2008) (2)
- Development of Ab Initio Calculation for Electron Transport and the Effects of Lead and Contact Structures in Molecular Electronics (2006) (2)
- Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle Energies. (2022) (2)
- Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies. (2022) (2)
- Chaperones rescue luciferase folding by separating its domains. (2015) (2)
- LibSC: Library for Scaling Correction Methods in Density Functional Theory (2021) (1)
- Density-Functional Theory of Large Systems: A Divide-and-Conquer Approach (1993) (1)
- Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations. (2022) (1)
- Three Pyrimidine Decarboxylations in the Absence of a Catalyst. (2017) (1)
- Fractional Charge Density Functional Theory and Its Application to the Electro-inductive Effect. (2023) (1)
- Localized orbital scaling correction for periodic systems (2022) (1)
- Catalytic mechanism for single-site water oxidation process: A theoretical study (2011) (1)
- 5 SCIENTIFIC HIGHLIGHT OF THE MONTH : ” A Fractional View of the Exchange-Correlation Functional and Derivative Discontinuity in Density Functional Theory ” A Fractional View of the Exchange-Correlation Functional and Derivative Discontinuity in Density Functional Theory (2010) (1)
- Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals. (2015) (1)
- Perspective: Chemical Information Encoded in Electron Density. (2018) (1)
- Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals. (2017) (1)
- Erratum: Examination of several exchange‐correlation energy functionals by accurate self‐consistent atomic calculations [J. Chem. Phys. 98, 4814 (1993)] (1993) (1)
- Mechanical Unfolding and Refolding of NanoLuc via Single-Molecule Force Spectroscopy and Computer Simulations. (2022) (0)
- N-Terminal Domain of Luciferase Controls Misfolding Avoidance (2014) (0)
- Crystal structure of an active site mutant, C473D, of CDC25B phosphatase catalytic domain (2006) (0)
- Supplementary Materials for “When the density of the noninteracting reference system is not the density of the physical system in Density Functional Theory” (2020) (0)
- NanoLuc tandem repeats show misfolding during thermal denaturation which is reversible by E. coli chaperones (DnaK/DnaJ/GrpE). (2023) (0)
- Probing the Viscoelasticity of Collagen Solutions with Optical-Tweezers-Based Microrheology (2011) (0)
- The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from experiment and theory (2004) (0)
- Near-Perfect Conduction through a Single Molecular Orbital in a Ferrocene-Based Molecular Wire (2005) (0)
- Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations (2014) (0)
- Reaction Path Reaction path potential for complex biomolecular systems derived from mixed QM/MM methods (2006) (0)
- Quantum Mechanical Studies of Protein Dynamics and Functions (2002) (0)
- Benchmark of $\boldsymbol{GW}$ Methods for Core-Level Binding Energies (2022) (0)
- Interactions in Isolated Quantum Dots: A Density Functional Theory Study (2002) (0)
- Progress in fractional perspectives of density functional theory (2012) (0)
- CTMS Fellowship Report (2010) (0)
- When the Density of the Noninteracting Reference System is not the Density of the Physical System in Density Functional Theory (2020) (0)
- Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S (2016) (0)
- The particle-particle random phase approximation and beyond -- insight from the superconductive Gorkov perspective and implications of an efficient truncation scheme (2016) (0)
- CCDC 790921: Experimental Crystal Structure Determination (2011) (0)
- ACS Award for Computers in Chemical & Pharmaceutical Research (2006) (0)
- The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems (2009) (0)
- Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation (2018) (0)
- Introduction (2012) (0)
- Accumulation of an unprecedented 5′-deoxyadenos-4′-yl radical unmasks the kinetics of the radical-mediated C-C bond formation step in MoaA catalysis (2020) (0)
- Calculating excitation energies with particle-particle and particle-hole random phase approximation using accurate optimized effective potentials (2016) (0)
- INOR 570-Coupled-oscillator photophysics and the elaboration of chromophores with exceptional molecular hyperpolarizabilities and 2-photon absorptive cross-sections (2008) (0)
- Coherence and Correlation in Electronic Nanostructures (2002) (0)
- Insights and Progress in Density Functional Theory. (2009) (0)
- Self-consistent calculation of localized orbital scaling correction for correct electron densities and energy level alignment in density functional theory (2020) (0)
- Abstract for an Invited Paper for the MAR06 Meeting of The American Physical Society Conductance Through Single Organometallic Molecules1 (2005) (0)
- A Unified Treatment of Single and Double Electronic Excitations and Corresponding Delocalization Lengths in pi-conjugated Materials (2018) (0)
- Insight into Density Functional Theory (2008) (0)
- Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations. (2011) (0)
- Gate and scrambling effects in realistic quantum dots (2004) (0)
- Quasiparticle Energies and Excitation Energies from Ground State DFT Calculations (2020) (0)
- Full Reconstruction of a Vectorial Protein Folding Pathway by Afm and Smd: Insights Into the Co-Translational Folding of the Nascent-Polypeptide-Chain (2011) (0)
- Derivative discontinuity, band gap and LUMO orbital in density functional theory (2010) (0)
- An Efficient Algorithm for Density Functional Theory Simulation of Large Quantum Dot Systems (2003) (0)
- Meeting with Walter Kohn (2003) (0)
- Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization (2016) (0)
- Mdac: fast calculation of the ground electronic state via multilevel energy decomposition (2005) (0)
- A Priori Design of Optimal Electro-Optic Materials for Laser Eye Protection (2008) (0)
- Reconstructing the Folding of Luciferase to Elucidate the Vectorial Folding Pathways of Large, Multidomain Proteins (2017) (0)
- Reformulating Time-Dependent Density Functional Theory ( TDDFT ) with Non-orthogonal Localized Molecular Orbitals ( supplementary materials ) (2009) (0)
- Simulating water with the SCCDFTB method: from molecular clusters to the liquid state (2008) (0)
- Molecular Conductance: Contact Atomic Structure and Chemical Trends of Anchoring Groups (2004) (0)
- An algebraic operator approach to electronic structure. (2011) (0)
- Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random Phase Approximation (2023) (0)
- Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities (2013) (0)
- Coupled-Cluster and Linear-Response Time-Dependent Density-Functional Theory Perspectives on Particle-Particle Random-Phase Approximation (2014) (0)
- Local Correction to Reduce Delocalization Errors in Approximate Density Functionals (2014) (0)
- A General Strategy for Construction of Both 2,6‐cis‐ and 2,6‐trans‐Disubstituted Tetrahydropyrans: Substrate‐Controlled Asymmetric Total Synthesis of (+)‐Scanlonenyne. (2008) (0)
- Angular momentum dependent field emission energy distribution (2015) (0)
- Sculpting Molecular Potentials to Design Optimized Materials: The Inverse Design of New Molecular Structures (2010) (0)
This paper list is powered by the following services:
Other Resources About Weitao Yang
What Schools Are Affiliated With Weitao Yang?
Weitao Yang is affiliated with the following schools:
