J. Rice

发表

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

Joseph Gomes, Vijay S Pande, Kyle A Beauchamp, 2017, The journal of physical chemistry. B.

DESIGN OF OPTIMIZED PHOTOREFRACTIVE POLYMERS : A NOVEL CLASS OF CHROMOPHORES

Robert J. Twieg, P. M. Lundquist, Julia E. Rice, 1996 .

AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia

A. Stone, N. Handy, P. Knowles, 1985 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

A study of solvent effects on hyperpolarizabilities: The reaction field model applied to acetonitrile

J. Rice, A. Willetts, 1993 .

Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.

D. Case, D. Cerutti, William Swope, 2013, The journal of physical chemistry. B.

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

D. Case, D. Cerutti, William Swope, 2014, Journal of chemical theory and computation.

The effect of water models on the interaction of the sodium–chloride ion pair in water: Molecular dynamics simulations

P. Kollman, J. Rice, L. Dang, 1990 .

Simulation and Experiments To Identify Factors Allowing Synthetic Control of Structural Features of Polymeric Nanoparticles.

William Swope, Robert D. Miller, J. Rice, 2016, The journal of physical chemistry. B.

QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation.

Hans W. Horn, William C Swope, Ariën S Rustenburg, 2012, Journal of chemical theory and computation.

The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH

H. Schaefer, N. Handy, Timothy J. Lee, 1986 .

Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration.

Hans W. Horn, William C Swope, Hans W Horn, 2010, The journal of physical chemistry. B.

Fast 3D molecular superposition and similarity search in databases of flexible molecules

Andreas Krämer, Julia E. Rice, Hans W. Horn, 2003, J. Comput. Aided Mol. Des..

On the necessity of f basis functions for bending frequencies

N. Handy, Timothy J. Lee, R. Amos, 1988 .

Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg The Evaluation of M(B)P(T)-2 Second Derivatives

R. Bartlett, N. Handy, R. Harrison, 1986 .

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

H. Schaefer, N. Handy, Timothy J. Lee, 1986 .

On the efficient evaluation of analytic energy gradients

R. Amos, J. Rice, 1985 .

Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer.

Tanvi P. Gujarati, Edward F. Valeev, Joseph A. Latone, 2020, Physical chemistry chemical physics : PCCP.

[5]Paracyclophane: an important example of ring strain and aromaticity in hydrocarbon compounds

W. D. Allen, H. Schaefer, Timothy J. Lee, 1987 .

Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3

D. M. Bishop, B. Kirtman, J. Rice, 1993 .

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study.

Lisa E. Felberg, William Swope, T. Head-Gordon, 2017, The journal of physical chemistry. B.

Reducing qubit requirements for quantum simulation using molecular point group symmetries.

J. Whitfield, A. Mezzacapo, Marco Pistoia, 2019, Journal of chemical theory and computation.

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Pauline J Ollitrault, P. Barkoutsos, Marco Pistoia, 2019, The Journal of chemical physics.

Structural transition of nanogel star polymers with pH by controlling PEGMA interactions with acid or base copolymers

Greg L. Hura, Lisa E. Felberg, William Swope, 2016 .

Acyclic Guanidines as Organic Catalysts for Living Polymerization of Lactide

Hans W. Horn, J. Hedrick, J. Rice, 2010 .

The reaction mechanism for the organocatalytic ring-opening polymerization of l-lactide using a guanidine-based catalyst: hydrogen-bonded or covalently bound?

Hans W. Horn, J. Hedrick, William Swope, 2008, Journal of the American Chemical Society.

Synthesis of diblock copolymers by combination of organocatalyzed ring‐opening polymerization and atom transfer radical polymerization using trichloroethanol as a bifunctional initiator

Hans W. Horn, Robert D. Miller, J. Rice, 2016 .

Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride

N. Handy, R. Amos, J. Rice, 1990 .

The infrared spectrum of the acetylene radical cation C2H+2. A theoretical study using SCF, MCSCF, and CI methods

H. Schaefer, Timothy J. Lee, J. Rice, 1987 .

Accuracy assessment of variational quantum computing Ans¨atze across a database of electronic structure problems

T. Crawford, M. Motta, J. Rice, 2022 .

Tribute to William C. Swope.

T. Head-Gordon, J. Rice, T. Head‐Gordon, 2014, The journal of physical chemistry. B.

Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

Tanvi P. Gujarati, Jeannette M. García, R. Sakuma, 2022, Chemical science.

The calculation of frequency‐dependent hyperpolarizabilities including electron correlation effects

N. Handy, J. Rice, 1992 .

A multiconfiguration self‐consistent‐field (MCSCF) study of the bent and linear conformations of HCCN

H. Schaefer, J. Rice, 1987 .

Organic acid-catalyzed polyurethane formation via a dual-activated mechanism: unexpected preference of N-activation over O-activation of isocyanates.

Hans W. Horn, Amanda C. Engler, Jeannette M. García, 2013, Journal of the American Chemical Society.

An analysis of chlorine and bromine oxygen bonding and its implications for stratospheric chemistry

Christopher E. Dateo, Timothy J. Lee, J. Rice, 1999 .

The molecular structures and energetics of [7]paracyclophane and [8]paracyclophane. an investigation of the boundaries of aromaticity

H. Schaefer, Timothy J. Lee, J. Rice, 1988 .

Frequency‐dependent hyperpolarizabilities for argon, krypton, and neon: Comparison with experiment

J. Rice, 1992 .

How bent can a benzene be? The molecular structure, infrared spectrum and energetics of [6]paracyclophane

W. D. Allen, H. Schaefer, Timothy J. Lee, 1988 .

Binding energies and bond distances of Ni(CO)x, x=1–4: An application of coupled‐cluster theory

Timothy J. Lee, M. Blomberg, A. Rendell, 1991 .

Mechanisms of organocatalytic amidation and trans-esterification of aromatic esters as a model for the depolymerization of poly(ethylene) terephthalate.

Hans W. Horn, J. Hedrick, K. Fukushima, 2012, The journal of physical chemistry. A.

Electron correlation effects in hyperpolarizabilities of p-nitroaniline

Michel Dupuis, S. Chin, Julia E. Rice, 1993 .

Silicocene, (C5H5)2Si: a highly symmetric sandwich compound?

Timothy J. Lee, J. Rice, 1989 .

Water soluble, biodegradable amphiphilic polymeric nanoparticles and the molecular environment of hydrophobic encapsulates: Consistency between simulation and experiment

Julia E. Rice, William C. Swope, Victoria A. Piunova, 2015 .

The structure of cis-butadiene

Timothy J. Lee, J. Rice, Bowen Liu, 1989 .

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study.

William Swope, Robert D. Miller, J. Rice, 2012, Journal of chemical theory and computation.

Computational investigations on base-catalyzed diaryl ether formation.

Hans W. Horn, J. Hedrick, J. Rice, 2013, The Journal of organic chemistry.

Catalyst Chelation Effects in Organocatalyzed Ring-Opening Polymerization of Lactide.

Hans W. Horn, Amanda C. Engler, J. Hedrick, 2012, ACS macro letters.

N-Heterocyclic Carbene-Catalyzed Ring Opening Polymerization of ε-Caprolactone with and without Alcohol Initiators: Insights from Theory and Experiment.

Hans W. Horn, J. Hedrick, J. Rice, 2015, The journal of physical chemistry. B.

Experimental and computational studies on the mechanism of zwitterionic ring-opening polymerization of δ-valerolactone with N-heterocyclic carbenes.

Hans W. Horn, J. Hedrick, J. Rice, 2014, The journal of physical chemistry. B.

Problems in the comparison of theoretical and experimental hyperpolarizabilities

David P. Shelton, Julia E. Rice, Donald M. Burland, 1992 .

A theoretical study of Na(H2O)+n (n=1–4)

C. Bauschlicher, S. Langhoff, J. Rice, 1991 .

Organocatalytic depolymerization of poly(ethylene terephthalate)

Hans W. Horn, J. Hedrick, P. Dubois, 2011 .

Yu Deng, Peter M. Schwarz, Julia E. Rice, 2006, OTM Conferences.

Implementation of analytic derivative methods in quantum chemistry

Julia E. Rice, Roger D. Amos, R. Amos, 1989 .

The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl

N. Handy, Timothy J. Lee, J. Rice, 1988 .

The elimination of singularities in derivative calculations

Julia E. Rice, Nicholas C. Handy, Roger D. Amos, 1985 .

Advanced chemical recycling of poly(ethylene terephthalate) through organocatalytic aminolysis

Hans W. Horn, J. Hedrick, K. Fukushima, 2013 .

Catalytic insights into acid/base conjugates: highly selective bifunctional catalysts for the ring-opening polymerization of lactide.

Hans W. Horn, J. Hedrick, K. Fukushima, 2011, Chemical communications.

Ion solvation in polarizable water: molecular dynamics simulations

Peter A. Kollman, Julia E. Rice, James E. Caldwell, 1991 .

An MCSCF study of the X2B2, 2A2 and 2 2B2 states of benzyl

N. Handy, P. Knowles, J. Rice, 1987 .

Hydrogen-bonding catalysts based on fluorinated alcohol derivatives for living polymerization.

Hans W. Horn, J. Hedrick, P. Dubois, 2009, Angewandte Chemie.

An efficient closed-shell singles and doubles coupled-cluster method

Julia E. Rice, Timothy J. Lee, J. Rice, 1988 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization

H. Schaefer, G. Scuseria, Timothy J. Lee, 1989 .

Molecular structure and infrared spectrum of protonated nitrous oxide

H. Schaefer, Timothy J. Lee, J. Rice, 1986 .

Metaphosphate and tris(methylene)metaphosphate [P(CH2)3-] anions. Do they have three double bonds to phosphorus?

H. Schaefer, J. Rice, A. Streitwieser, 1987 .

Theoretical characterization of tetrahedral N4

Julia E. Rice, Timothy J. Lee, J. Rice, 1991 .

Identifying Molecular Structural Aromaticity for Hydrocarbon Classification

Timothy J. Lee, J. Rice, R. Fortenberry, 2018, ACS omega.

The polarizabilities of neon

P. Taylor, Timothy J. Lee, J. Almlöf, 1989 .

Infrared spectrum of F.hivin..cntdot.H2O

H. Schaefer, Timothy J. Lee, B. Yates, 1988 .

Metaphosphate and Tris(methylene)metaphosphate (P(CH2)‐ 3) Anions. Do They Have Three Double Bonds to Phosphorus?

H. Schaefer, J. Rice, A. Streitwieser, 1987 .

The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives

Julia E. Rice, Nicholas C. Handy, N. Handy, 1991 .

Emerging quantum computing algorithms for quantum chemistry

M. Motta, J. Rice, 2021, WIREs Computational Molecular Science.

The low-lying states of silylene

N. Handy, J. Rice, 1984 .

The energy separation between the classical and nonclassical isomers of protonated acetylene. An extensive study in one‐ and n‐particle space

R. Lindh, Timothy J. Lee, J. Rice, 1991 .

N-Electron Valence Perturbation Theory with Reference Wave Functions from Quantum Computing: Application to the Relative Stability of Hydroxide Anion and Hydroxyl Radical.

M. Motta, J. Rice, D. Galli, 2022, The journal of physical chemistry. A.

Unexpected efficiency of cyclic amidine catalysts in depolymerizing poly(ethylene terephthalate)

Hans W. Horn, J. Hedrick, K. Fukushima, 2013 .

Formation of bis-benzimidazole and bis-benzoxazole through organocatalytic depolymerization of poly(ethylene terephthalate) and its mechanism

Hans W. Horn, J. Hedrick, K. Fukushima, 2020 .

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

P. Barkoutsos, Marco Pistoia, I. Tavernelli, 2019, The Journal of chemical physics.

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices.

Marco Pistoia, Tanvi P. Gujarati, Naoki Yamamoto, 2019, The journal of physical chemistry. A.

Quantum computation of dominant products in lithium-sulfur batteries.

Tanvi P. Gujarati, Joseph A. Latone, Tyler Y Takeshita, 2020, The Journal of chemical physics.

Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory.

T. Crawford, M. Motta, J. Rice, 2023, The journal of physical chemistry. A.

Quantum Computation of Reactions on Surfaces Using Local Embedding

Tanvi P. Gujarati, Marna M. Kagele, R. Thompson, 2022, 2203.07536.

Reducing qubit requirements for quantum simulation using molecular point group symmetries.

J. Whitfield, A. Mezzacapo, Marco Pistoia, 2019, Journal of chemical theory and computation.

Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries

Mario Motta, Julia E. Rice, Tanvi P. Gujarati, 2020 .

Polymerizing Base Sensitive Cyclic Carbonates Using Acid Catalysis.

Hans W. Horn, Amanda C. Engler, Yi Yan Yang, 2013, ACS macro letters.

Measurements and calculations of the hyperpolarizabilities of atoms and small molecules in the gas phase

David P. Shelton, Julia E. Rice, J. Rice, 1994 .

Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon

G. Scuseria, P. Taylor, Timothy J. Lee, 1992 .

The determination of accurate dipole polarizabilities α and γ for the noble gases

P. Taylor, Timothy J. Lee, J. Almlöf, 1991 .

The varying nature of fluorine oxygen bonds

Christopher E. Dateo, Timothy J. Lee, J. Rice, 1996 .

A comparison of calculated and experimental hyperpolarizabilities for acetonitrile in gas and liquid phases

David P. Shelton, Julia E. Rice, Christopher R. Moylan, 1993 .

An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2

Timothy J. Lee, J. Rice, C. Rohlfing, 1992 .

FONO : a difficult case for theory and experiment

Timothy J. Lee, J. Rice, 1992 .

Ab initio determination of the nonlinear optical properties of HCl

J. Rice, B. Hammond, 1992 .

Parallel direct SCF and gradient program for workstation clusters

Stefan Brode, Hans Horn, Reinhart Ahlrichs, 1993, J. Comput. Chem..

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

H. Schaefer, N. Handy, Timothy J. Lee, 1988 .

Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde.

H. Schaefer, N. Handy, Timothy J. Lee, 1988 .

Solvent dependence of the second order hyperpolarizability in p-nitroaniline

Julia E. Rice, Donald M. Burland, J. Rice, 1992 .

Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers.

William Swope, J. Rice, V. Piunova, 2018, The journal of physical chemistry. B.

The molecular structure of cis-FONO

Christopher E. Dateo, C. Bauschlicher, Timothy J. Lee, 1994 .

On the orbital contribution to analytical derivatives of perturbation theory energies

Alistair P. Rendell, Julia E. Rice, S. C. Racine, 1995 .

Dominant Decomposition Pathways for Ethereal Solvents in Li-O2 Batteries.

Hans W. Horn, Jeannette M. García, J. Rice, 2015, The journal of physical chemistry letters.

Proton affinity of methyl nitrate - Less than proton affinity of nitric acid

Timothy J. Lee, J. Rice, 1992 .

Proton Affinity of Methyl Nitrate: Less than Proton Affinity of Nitric Acid.

Timothy J. Lee, J. Rice, 1993 .

Role of hydrophilicity and length of diblock arms for determining star polymer physical properties.

David H. Brookes, Lisa E. Felberg, William Swope, 2015, The journal of physical chemistry. B.

Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy.

Hans W. Horn, William C Swope, Hans W Horn, 2010, The journal of physical chemistry. B.

Alchemical prediction of hydration free energies for SAMPL

David L. Mobley, Julia E. Rice, William C. Swope, 2012, Journal of Computer-Aided Molecular Design.

Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

Tanvi P. Gujarati, Jeannette M. García, R. Sakuma, 2022, Chemical science.

Integrating life sciences data-with a little Garlic

Laura M. Haas, Peter M. Schwarz, Julia E. Rice, 2000, Proceedings IEEE International Symposium on Bio-Informatics and Biomedical Engineering.

Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory.

T. Crawford, M. Motta, J. Rice, 2022, The journal of physical chemistry. A.

Consensus Computational Ligand‐Based Design for the Identification of Novel Modulators of Human Estrogen Receptor Alpha

Giorgio Carta, Darren Fayne, Hans W. Horn, 2012, Molecular informatics.

DiscoveryLink: A system for integrated access to life sciences data sources

Laura M. Haas, Peter M. Schwarz, Julia E. Rice, 2001, IBM Syst. J..

Quantum computation of reactions on surfaces using local embedding

Tanvi P. Gujarati, Marna M. Kagele, R. Thompson, 2022, npj Quantum Information.

Hydrogen-bonding catalysts based on fluorinated alcohol derivatives for living polymerization.

Hans W. Horn, J. Hedrick, P. Dubois, 2009, Angewandte Chemie.

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

Kyle A. Beauchamp, V. Pande, T. Martínez, 2017, The journal of physical chemistry. B.