Disclaimer: ... but to those whom God has called, both Jews and Greeks, Christ the power of God and the wisdom of God. For the foolishness of God is wiser than man's wisdom, and the weakness of God is stronger than man's strength.  1 Corinthians 1:2431 (NIV)
Electronic structure theory
 The tensor hypercontracted parametric reduced density matrix algorithm: Coupledcluster accuracy
with O(r^4) scaling. N. Shenvi, H. v. Aggelen, Y. Yang, W. Yang, C. Schwerdtfeger, D.A. Mazziotti.
J. Chem. Phys.139, 054110, 2013.
 Comparison of lowrank tensor expansions for the acceleration of quantum chemistry computations.
E.P. Hoy, N. Shenvi, D.A. Mazziotti J. Chem. Phys139, 034104, 2013.

An algebraic approach to electronic structure. Neil Shenvi
and Weitao Yang
J. Chem. Phys., 135,
244111,
2011.

Activespace Nrepresentability constraints for variational
twoparticle reduced density matrix calculations. Neil Shenvi,
and Artur F. Izmaylov
Phys. Rev. Lett., 105,
213003,
2010.

Recursively generated linear constraints for variational twoparticle
reduceddensitymatrix theory. Tamas Juhasz, Neil Shenvi, and David A. Mazziotti
Chem. Phys. Lett., 445,
7983,
2007.
 Expectation
value constraints for the Nrepresentability problem. N. Shenvi,
and K.B. Whaley.
Phys. Rev. A, 74, 022507 (2006).
Nonadiabatic dynamics
 Achieving partial decoherence in surface hopping through phase correction. N. Shenvi and W. Yang
J. Chem. Phys137, 22A528, 2012.
 Nonadiabatic dynamics at metal surfaces: Independent electron surface hopping with phonon and
electron thermostats. N. Shenvi, J.C. Tully J. Chem. Phys.157, 325335, 2012.
 Multiquantum Vibrational Excitation of NO Scattered from Au(111): Quantitative Comparison of
Benchmark Data to Ab Initio Theories of Nonadiabatic MoleculeSurface Interactions. R.
Cooper, C. Bartels, A. Kandratsenka, I. Rahinov, N. Shenvi, K. Golibrzuch, Z.S. Li, D.J. Auerbach,
J.C. Tully, A.M. WodtkeAnge. Chem. Int. Ed.51,
49544958, 2012.

Phasecorrected surface hopping: Correcting the phase evolution of the electronic wavefunction
N. Shenvi, J.E.Subotnik, W. Yang J. Chem.
Phys.
135, 024101, 2011.

Decoherence and surface hopping: When can averaging over initial conditions
help capture the effects of wave packet separation? J.E. Subotink, N. Shenvi J. Chem.
Phys.
134, 244114, 2011.

Simultaneoustrajectory surface hopping: A parameterfree algorithm for
implementing decoherence in nonadiabatic dynamics N. Shenvi, J.E.
Subotink, W. Yang J. Chem.
Phys.
134, 144102, 2011.

A new approach to decoherence and momentum rescaling in the
surface hopping algorithm J.E. Subotnik, N. Shenvi. J. Chem.
Phys.
134, 024105, 2011.

Dynamical Steering and Electronic
Excitation in NO Scattering from a Gold Surface N. Shenvi(cofirst
author), S. Roy (cofirst author), J. C. Tully. Science
326, 829832, 2009.

Dynamics of openshell species at metal surfaces S. Roy, N.
Shenvi, J. C. Tully
J. Phys. Chem. C 113, 1631116320,
2009.

Nonadiabatic
scattering at metal surfaces:
independentelectron surface hopping
Neil Shenvi, S. Roy, and J. C. Tully
J. Chem. Phys 130, 174107, 2009.

Model
Hamiltonian for the interaction of NO with the
Au(111) surface
Sharani Roy, Neil A. Shenvi and J.C. Tully
J. Chem. Phys 130, 174716, 2009.

Phasespace surface hopping: Nonadiabatic dynamics in a superadiabatic
basis. N. Shenvi
J. Chem. Phys 130, 124117, 2009.

Semiclassical Dynamics of Electron Transfer at Metal Surfaces.
Hongzhi Cheng, Neil Shenvi, and John Tully
Phys. Rev. Lett., 99, 053201,
2007.

Nonadiabatic dynamics near metal surfaces: decoupling quantum equations of
motion in the wideband limit.
Neil Shenvi, Hongzhi Cheng, John Tully
Phys. Rev. A, 74, 062902,
2006.

Vibrational relaxation of NO on Au(111) via electronhole pair
generation. Neil Shenvi, Sharani Roy, Priya Parandekar, John Tully
J. Chem. Phys., 125, 154703,
2006.
Electron transfer

The initial and final states of electron and energy transfer
processes: Diabatization as motivated by systemsolvent
interactions J. E. Subotnik, R. J. Cave, R. S. Steele, and Neil
Shenvi J. Chem. Phys 130, 234102,
2009.

Transition state barriers in multidimensional Marcus theory.
J. Zwickl, N. Shenvi, J.R. Schmidt, and J. C. Tully
J. Phys. Chem. A
112, 10570, 2008.

Controlling spin contamination using constrained density functional
theory.
J.R. Schmidt, Neil Shenvi, and John C. Tully
J. Chem. Phys.,129, 114110, 2008.

Efficient discretization of the continuum through complex contour
deformation.
Neil Shenvi, J.R. Schmidt, Stephen T. Edwards, and John C. Tully
Phys. Rev. A,78, 022502, 2008.
Quantum computing
 Topics in Quantum
Computation N. Shenvi's PhD Dissertation. Includes chapters on
quantum random walks, oracle noise in Grover's algorithm, electron spin
decoherence, and the Nrepresentability problem.

Qubit
coherence control in a nuclear spin bath.
R. de Sousa, N. Shenvi, and K.B. Whaley.
Phys. Rev. B, 72, 045330, (2005).

Universal scaling of hyperfineinduced electron spin echo
decay. N. Shenvi, R. de Sousa, and K.B. Whaley.
Phys. Rev. B, 71, 224411, (2005).

Nonperturbative bounds on electron spin coherence times
induced by hyperfine interactions.
N. Shenvi, R. de Sousa, and K.B. Whaley. Phys. Rev. B,
71, 144419, (2005).
 Transmission spectrum
of an optical cavity containing N atoms.
S. Leslie, N. Shenvi, K.R. Brown, D.M. StampurKurn and K.B. Whaley.
Phys. Rev. A, 69, 043805,
(2004).

Effects of a random noisy oracle on search
algorithm complexity.
N. Shenvi, K.R. Brown and K.B. Whaley.
Phys. Rev. A, 68, 052313,
(2003).

Quantum
randomwalk search algorithm.
N. Shenvi, J. Kempe and K.B. Whaley.
Phys. Rev. A, 67, 052307,
(2003).
Highdimensional model representation

Efficient chemical kinetic modeling
through neural network maps. Neil Shenvi, J.M. Geremia, and
Herschel Rabitz.
J. Chem. Phys., 120, 9942,
2004.

Substituent Ordering and Interpolation
in Molecular Library Optimization.
Neil Shenvi, J.M. Geremia, and Herschel Rabitz.
J. Phys. Chem. A, 107(12), 20662074,
2003.
 Nonlinear Kinetic Parameter
Identifications through Map Inversion.
Neil Shenvi, J.M. Geremia, and Herschel Rabitz.
J. Phys. Chem. A, 106(51), 1231512323,
2002.
Talks
 Quantum Mechanics: what is it and why is it interesting?  This talk gives as nontechnical an introduction as possible to quantum mechanics. I designed it to be comprehensible to advanced high school students who don't have an extensive background in mathematics or physics. A historical overview of quantum mechanics is provided and its postulates are explained using cartoons, diagrams, and lots of examples.
 The Weirdness of Quantum Mechanics  This talk gives a nontechnical introduction to the fundamental postulates of quantum mechanics and the weird consequences of these postulates. Abstract: Quantum mechanics replaced classical mechanics almost a century ago as the dominant theory of microscopic physics. Unlike classical Newtonian mechanics, which is in many ways intuitive and ordinary, quantum mechanics is replete with inherent weirdness. In the last decade, it has been demonstrated that the unique properties of quantum objects have practical applications in such fields as spintronics, quantum cryptography and quantum computation. Furthermore, the basic postulates of quantum mechanics raise important philosophical questions about measurability, determinism, and the nature of reality. This talk will outline the fundamental postulates of quantum mechanics, their practical utility, and their philosophical implications.
 Introduction to Quantum Computation  This talk gives as nontechnical an introduction as possible to quantum computation (and tangentially to my PhD research). Abstract: The field of quantum computation is intrinsically multidisciplinary, due to the theoretical and practical obstacles to building a quantum computer. In this talk, I give an introduction to the theoretical underpinnings of quantum computation, touching on topics in discrete mathematics, classical computer science, and solidstate physics. I also provide an overview of the circuit model of quantum computation and explain common notation.
 Miracles, Materialism, and Quantum Mechanics  A short talk on the challenges that quantum mechanics offers to materialism and naive, though widespread, naturalistic assumptions.