2024Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral methodYixiang CaoMathew D. Halls Richard A. FriesnerPredicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational DynamicsXu Yi*Lichirui Zhang*Richard A. FriesnerAnn E. McDermott2023Electron and Spin Delocalization in [Co6Se8(PEt3)6]0/+1 SuperatomsYunyao XuJia ChenAlexander P. AydtLichirui ZhangIvan SergeyevEric G. KeelerBonnie ChoiShoushou HeDavid R. ReichmanRichard A. FriesnerColin NuckollsMichael L. SteigerwaldXavier RoyAnn E. McDermottExpanding the Design Space of Constraints in Auxiliary-Field Quantum Monte CarloJohn L. Weber Hung VuongRichard A. FriesnerDavid R. ReichmanAccurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional ApproximationsSibali DebnathVerena A. NeufeldLeif D. JacobsonBenjamin RudshteynJohn L. WeberTimothy C. BerkelbachRichard A. Friesner Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMCHagen NeugebauerHung T. VuongJohn L. WeberRichard A. FriesnerJames SheeAndreas Hansen Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy CalculationsWei ChenDi CuiRobert AbelRichard A. FriesnerLingle Wanget al.On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyondJames SheeJohn L. WeberDavid R. ReichmanRichard A. Friesner Shiwei Zhang2022Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation CalculationsDilek CoskunWei ChenAnthony J. ClarkChao LuEdward D. HarderLingle WangRichard A. Friesner Edward B. MillerHigh-Dimensional Neural Network Potential for Liquid Electrolyte SimulationsRichard A. Friesner Robert Abeland coworkersInduced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology ModelsTianchuan XuKai Zhu Alexandre BeautraitJeremie VendomeKenneth BorrelliRobert Abel Richard A. FriesnerEdward MillerFree energy perturbation calculations of mutation effects on SARS-CoV-2 RBD::ACE2 binding affinityJared M. SampsonRichard A. Friesnerand coworkersA Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte CarloJohn L. WeberHung VuongPierre A. Devlaminck James Shee Joonho LeeDavid R. ReichmanRichard A. Friesner Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition MetalsBenjamin RudshteynJack L. WeberDilek CoskunPierre A. DevlaminckShiwei ZhangDavid R. ReichmanJames SheeRichard A. Friesner2021Pseudospectral implementations of long-range corrected density functional theoryYixiang Cao Mathew D. HallsTati Reddy Vadicherla Richard A. FriesnerHighly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theoryRichard A. Friesnerand co-workersOPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceRichard A. Friesnerand co-workersA Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand BindingEdward B. MillerRichard A Friesnerand co-workers2020Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding DomainsJared SampsonRichard Friesnerand co-workersIn silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte CarloJohn L. WeberEmily M. ChurchillSteffen JockuschEvan J. ArthurAndrew B. PunShiwei ZhangRichard A. FriesnerLuis CamposDavid R. ReichmanJames SheeMultiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone ReactionManoj KumarJames SheeBenjamin RudshteynDavid R. ReichmanRichard A. FriesnerCharles E. MillerJoseph S. FranciscoPredicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte CarloBenjamin RudshteynDilek CoskunJohn L. WeberEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerAccurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical CalculationsGuangqi LiBenjamin RudshteynJames SheeJohn L. WeberDilek CoskunArt D. BochevarovRichard A. Friesner2019Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte CarloJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerOn Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic MoleculesJames SheeBenjamin RudshteynEvan J, ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerRelative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein InterfacesAnthony J. ClarkChristopher NegronKevin HauserMengzhen SunLingle WangRobert AbelRichard A. FriesnerOPLS3e: Extending Force Field Coverage for Drug-Like Small MoleculesKatarina RoosChuanjie Wu,Wolfgang DammMark ReboulJames M. Stevenson Chao LuMarkus K. DahlgrenSayan Mondal Wei ChenLingle WangRobert AbelRichard A FriesnerEdward D. Harder2018Prediction of Cytochrome P450 - Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking Shulu FengRichard A. FriesnerModeling the Value of Predictive Affinity Scoring in Preclinical Drug DiscoveryRobert AbelEric S. ManasRichard A. FriesnerRamy S. FaridLingle WangPhaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing UnitsJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerFeatured Publicationedit publication{{ name }}. . . Abstract Citation No resultsThere are no publications with the provided filters.Sort Publications ByKeyword filter: {{ filter.label }} See our Older Publications (2015 and earlier) here.
Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral methodYixiang CaoMathew D. Halls Richard A. Friesner
Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational DynamicsXu Yi*Lichirui Zhang*Richard A. FriesnerAnn E. McDermott
Electron and Spin Delocalization in [Co6Se8(PEt3)6]0/+1 SuperatomsYunyao XuJia ChenAlexander P. AydtLichirui ZhangIvan SergeyevEric G. KeelerBonnie ChoiShoushou HeDavid R. ReichmanRichard A. FriesnerColin NuckollsMichael L. SteigerwaldXavier RoyAnn E. McDermott
Expanding the Design Space of Constraints in Auxiliary-Field Quantum Monte CarloJohn L. Weber Hung VuongRichard A. FriesnerDavid R. Reichman
Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional ApproximationsSibali DebnathVerena A. NeufeldLeif D. JacobsonBenjamin RudshteynJohn L. WeberTimothy C. BerkelbachRichard A. Friesner
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMCHagen NeugebauerHung T. VuongJohn L. WeberRichard A. FriesnerJames SheeAndreas Hansen
Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy CalculationsWei ChenDi CuiRobert AbelRichard A. FriesnerLingle Wanget al.
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyondJames SheeJohn L. WeberDavid R. ReichmanRichard A. Friesner Shiwei Zhang
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation CalculationsDilek CoskunWei ChenAnthony J. ClarkChao LuEdward D. HarderLingle WangRichard A. Friesner Edward B. Miller
High-Dimensional Neural Network Potential for Liquid Electrolyte SimulationsRichard A. Friesner Robert Abeland coworkers
Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology ModelsTianchuan XuKai Zhu Alexandre BeautraitJeremie VendomeKenneth BorrelliRobert Abel Richard A. FriesnerEdward Miller
Free energy perturbation calculations of mutation effects on SARS-CoV-2 RBD::ACE2 binding affinityJared M. SampsonRichard A. Friesnerand coworkers
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte CarloJohn L. WeberHung VuongPierre A. Devlaminck James Shee Joonho LeeDavid R. ReichmanRichard A. Friesner
Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition MetalsBenjamin RudshteynJack L. WeberDilek CoskunPierre A. DevlaminckShiwei ZhangDavid R. ReichmanJames SheeRichard A. Friesner
Pseudospectral implementations of long-range corrected density functional theoryYixiang Cao Mathew D. HallsTati Reddy Vadicherla Richard A. Friesner
Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theoryRichard A. Friesnerand co-workers
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceRichard A. Friesnerand co-workers
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand BindingEdward B. MillerRichard A Friesnerand co-workers
Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding DomainsJared SampsonRichard Friesnerand co-workers
In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte CarloJohn L. WeberEmily M. ChurchillSteffen JockuschEvan J. ArthurAndrew B. PunShiwei ZhangRichard A. FriesnerLuis CamposDavid R. ReichmanJames Shee
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone ReactionManoj KumarJames SheeBenjamin RudshteynDavid R. ReichmanRichard A. FriesnerCharles E. MillerJoseph S. Francisco
Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte CarloBenjamin RudshteynDilek CoskunJohn L. WeberEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical CalculationsGuangqi LiBenjamin RudshteynJames SheeJohn L. WeberDilek CoskunArt D. BochevarovRichard A. Friesner
Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte CarloJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic MoleculesJames SheeBenjamin RudshteynEvan J, ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein InterfacesAnthony J. ClarkChristopher NegronKevin HauserMengzhen SunLingle WangRobert AbelRichard A. Friesner
OPLS3e: Extending Force Field Coverage for Drug-Like Small MoleculesKatarina RoosChuanjie Wu,Wolfgang DammMark ReboulJames M. Stevenson Chao LuMarkus K. DahlgrenSayan Mondal Wei ChenLingle WangRobert AbelRichard A FriesnerEdward D. Harder
Prediction of Cytochrome P450 - Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking Shulu FengRichard A. Friesner
Modeling the Value of Predictive Affinity Scoring in Preclinical Drug DiscoveryRobert AbelEric S. ManasRichard A. FriesnerRamy S. FaridLingle Wang
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing UnitsJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
