Xiangqian Hu

发表

Designing molecules by optimizing potentials.

Weitao Yang, D. Beratan, Mingliang Wang, 2006, Journal of the American Chemical Society.

Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.

Weitao Yang, Xiangqian Hu, 2010, The Journal of chemical physics.

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

Weitao Yang, A. Cohen, Xiangqian Hu, 2008, The Journal of chemical physics.

Large Hyperpolarizabilities at Telecommunication-Relevant Wavelengths in Donor–Acceptor–Donor Nonlinear Optical Chromophores

K. Clays, D. Beratan, Xiangqian Hu, 2016, ACS central science.

Emergent strategies for inverse molecular design

David N. Beratan, Xiangqian Hu, Weitao Yang, 2009 .

Excited-State Dynamics and Nonlinear Optical Properties of Hyperpolarizable Chromophores Based on Conjugated Bis(terpyridyl)Ru(II) and Palladium and Platinum Porphyrinic Components: Impact of Heavy Metals upon Supermolecular Electro-Optic Properties.

K. Clays, D. Beratan, Xiangqian Hu, 2021, Inorganic chemistry.

A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding.

Xiangqian Hu, David N Beratan, Weitao Yang, 2009, The Journal of chemical physics.

Noncovalent Interaction Analysis in Fluctuating Environments.

Weitao Yang, Xiangqian Hu, R. Chaudret, 2013, Journal of chemical theory and computation.

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.

Weitao Yang, Xiangqian Hu, Lin Shen, 2018, Journal of chemical theory and computation.

Theoretical study of catalytic mechanism for single-site water oxidation process

Javier J. Concepcion, Weitao Yang, Xiangqian Hu, 2012, Proceedings of the National Academy of Sciences.

Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energies.

D. Beratan, Xiangqian Hu, B. Crane, 2013, The journal of physical chemistry. B.

Laser-Controlled Fano Resonance Sensing Based on WGM Coupling in Eccentric Hole Fibers Integrated With Azobenzene

Xiangqian Hu, Bo Liu, Yujia Wang, 2021, Journal of Lightwave Technology.

In-line microfluidic sensor based on dual S-taper fiber interferometer for measurement of glucose concentration

Bo Liu, Hao Zhang, Xiangqian Hu, 2022, Optical Engineering.

An approach to study the relativistic effects of large systems with some parts containing heavy elements

Xiangqian Hu, Fan Wang, Lemin Li, 2005 .

A general strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: substrate-controlled asymmetric total synthesis of (+)-scanlonenyne.

Weitao Yang, Xiangqian Hu, Sanghee Kim, 2008, Angewandte Chemie.

Tension trapping of carbonyl ylides facilitated by a change in polymer backbone.

Xiangqian Hu, J. Lenhardt, S. Craig, 2012, Journal of the American Chemical Society.

Concerted O atom–proton transfer in the O—O bond forming step in water oxidation

Javier J. Concepcion, Weitao Yang, Xiangqian Hu, 2010, Proceedings of the National Academy of Sciences.

Catalytic mechanism for single-site water oxidation process: A theoretical study

Javier J. Concepcion, Weitao Yang, Xiangqian Hu, 2011 .

Liquid water simulations with the density fragment interaction approach.

Weitao Yang, Xiangqian Hu, Hao Hu, 2012, Physical chemistry chemical physics : PCCP.

Exploring biological electron transfer pathway dynamics with the Pathways Plugin for VMD

David N. Beratan, Xiangqian Hu, Ilya A. Balabin, 2012, J. Comput. Chem..

Magnetic-ionic-liquid-integrated microfiber Mach-Zehnder interferometer for simultaneous measurement of magnetic field and temperature

Xiangqian Hu, Bo Liu, Yujia Wang, 2021, Optical Fiber Technology.

Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory.

Weitao Yang, Xiangqian Hu, D. Ess, 2011, The journal of physical chemistry. A.

Shifting Electronic Structure by Inherent Tension in Molecular Bottlebrushes with Polythiophene Backbones.

Weitao Yang, Xiangqian Hu, K. Matyjaszewski, 2014, ACS macro letters.

Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations.

M. Dewhirst, Weitao Yang, Xiangqian Hu, 2009, Bioorganic & medicinal chemistry letters.

Variational fractional-spin density-functional theory for diradicals.

Weitao Yang, Xiangqian Hu, D. Ess, 2012, The Journal of chemical physics.

Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer.

Weitao Yang, Xiangqian Hu, Xiancheng Zeng, 2012, Journal of chemical theory and computation.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

Xiangqian Hu, Hao Hu, Xiaoli Fan, 2013, Journal of chemical theory and computation.

Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.

Shahar Keinan, Xiangqian Hu, David N Beratan, 2007, The journal of physical chemistry. A.

Optimized effective potential for calculations with orbital-free potential functionals

Weitao Yang, A. Cohen, Xiangqian Hu, 2012 .

Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.

Weitao Yang, Xiangqian Hu, Hao Hu, 2009, The Journal of chemical physics.

Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.

Weitao Yang, Xiangqian Hu, G. Cisneros, 2012, The journal of physical chemistry. B.

Improving band gap prediction in density functional theory from molecules to solids.

Xiangqian Hu, Weitao Yang, Xiao Zheng, 2011, Physical review letters.

λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy.

Xiangqian Hu, Weitao Yang, Weitao Yang, 2011, The journal of physical chemistry letters.

Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas−Kuhn Sum Rules

Inge Asselberghs, Koen Clays, David N. Beratan, 2010 .

Triplet Excitation Energy Dynamics in Metal–Organic Frameworks

Brian P. Mehl, D. Beratan, Xiangqian Hu, 2013 .

Light-Controlled Asymmetric Dual-S-Taper Fiber Interferometer Integrated With Ethyl Orange Solution Under 473 nm Laser Illumination

Xiangqian Hu, Bo Liu, Hao Zhang, 2021, IEEE Sensors Journal.

A gradient-directed Monte Carlo approach to molecular design.

Xiangqian Hu, David N Beratan, Weitao Yang, 2008, The Journal of chemical physics.

A gradient‐directed Monte Carlo approach for protein design

Hao Hu, Xiangqian Hu, David N Beratan, 2010, J. Comput. Chem..

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.

Weitao Yang, A. Cohen, Xiangqian Hu, 2008, The Journal of chemical physics.